Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T16347 | Target Info | |||
| Target Name | Protein-tyrosine phosphatase 1B (PTP1B) | ||||
| Synonyms | Tyrosine-protein phosphatase non-receptor type 1; PTP-1B | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PTPN1 | ||||
| Biochemical Class | Phosphoric monoester hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: BB3 | Ligand Info | |||||
| Structure Description | Allosteric Inhibition of Protein Tyrosine Phosphatase 1B | PDB:1T48 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PCRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TCGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGQWKELSH296 ED
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| Ligand Name: Benzamidine | Ligand Info | |||||
| Structure Description | Crystal Structure of the PTP1B YopH WPD loop Chimera 3 bound to vanadate | PDB:6XEA | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [2] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PCRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TCGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYGNWP180 DQTAPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGDSSVQDQ290 WKELSHEDL
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE | Ligand Info | |||||
| Structure Description | Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors | PDB:2BGE | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PCRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TCGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGDSSVQDQ290 WKELSHED
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T2D or .T2D2 or .T2D3 or :3T2D;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Phosphonotyrosine | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH TWO PHOSPHOTYROSINE MOLECULES | PDB:1PTY | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [4] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHSSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHEDL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:24 or .A:27 or .A:46 or .A:48 or .A:49 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:254 or .A:258 or .A:259 or .A:262; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: ISOTHIAZOLIDINONE ANALOG | Ligand Info | |||||
| Structure Description | Structural Basis for Inhibition of Protein Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics | PDB:2CM7 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [5] |
| PDB Sequence |
MEKEFEQIDK
12 SGSWAAIYQD22 IRHEASDFPC32 RVAKLPKNKN42 RNRYRDVSPF52 DHSRIKLHQE 62 DNDYINASLI72 KMEEAQRSYI82 LTQGPLPNTC92 GHFWEMVWEQ102 KSRGVVMLNR 112 VMEKGSLKCA122 QYWPQKEEKE132 MIFEDTNLKL142 TLISEDIKSY152 YTVRQLELEN 162 LTTQETREIL172 HFHYTTWPDF182 GVPESPASFL192 NFLFKVRESG202 SLSPEHGPVV 212 VHCSAGIGRS222 GTFCLADTCL232 LLMDKRKDPS242 SVDIKKVLLE252 MRKFRMGLIQ 262 TADQLRFSYL272 AVIEGAKFIM282 GDSSVQDQWK292 ELSHEDL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IZD or .IZD2 or .IZD3 or :3IZD;style chemicals stick;color identity;select .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [[4-(Aminomethyl)Phenyl]Amino]Oxo-Acetic Acid, | Ligand Info | |||||
| Structure Description | Protein tyrosine phosphatase 1B with active site inhibitor | PDB:1WAX | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [6] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHEDL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LO1 or .LO12 or .LO13 or :3LO1;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: B-Octylglucoside | Ligand Info | |||||
| Structure Description | Structural Basis for Inhibition of Protein Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics | PDB:2CMB | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [5] |
| PDB Sequence |
MHHHHHHEME
4 KEFEQIDKSG14 SWAAIYQDIR24 HEASDFPCRV34 AKLPKNKNRN44 RYRDVSPFDH 54 SRIKLHQEDN64 DYINASLIKM74 EEAQRSYILT84 QGPLPNTCGH94 FWEMVWEQKS 104 RGVVMLNRVM114 EKGSLKCAQY124 WPQKEEKEMI134 FEDTNLKLTL144 ISEDIKSYYT 154 VRQLELENLT164 TQETREILHF174 HYTTWPDFGV184 PESPASFLNF194 LFKVRESGSL 204 SPEHGPVVVH214 CSAGIGRSGT224 FCLADTCLLL234 MDKRKDPSSV244 DIKKVLLEMR 254 KFRMGLIQTA264 DQLRFSYLAV274 IEGAKFI
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BOG or .BOG2 or .BOG3 or :3BOG;style chemicals stick;color identity;select .A:2 or .A:3 or .A:5 or .A:6 or .A:9 or .A:231 or .A:235 or .A:242 or .A:244 or .A:246 or .A:271 or .A:274 or .A:275; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-(Oxalyl-Amino)-1h-Indole-5-Carboxylic Acid | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH 6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXYLIC ACID | PDB:1C83 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [7] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKT151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 DMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OAI or .OAI2 or .OAI3 or :3OAI;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:262; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Novo Nordisk a/S Compound | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH 5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID | PDB:1ECV | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [7] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKT151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 DMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .878 or .8782 or .8783 or :3878;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID | Ligand Info | |||||
| Structure Description | Protein tyrosine phosphatase 1B with sulfamic acid inhibitors | PDB:2F6W | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [8] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UN3 or .UN32 or .UN33 or :3UN3;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(Oxalyl-Amino)-Naphthalene-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH 3-(OXALYL-AMINO)-NAPHTHALENE-2-CARBOXLIC ACID | PDB:1C84 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [7] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKT151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 DMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .761 or .7612 or .7613 or :3761;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Sp7343-Sp7964 | Ligand Info | |||||
| Structure Description | Crystal structure of the PTP1B complexed with SP7343-SP7964, a pTyr mimetic | PDB:1NWL | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [9] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYCDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .964 or .9642 or .9643 or :3964;style chemicals stick;color identity;select .A:41 or .A:44 or .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:115 or .A:116 or .A:120 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(Oxalyl-Amino)-Benzoic Acid | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH 2-(OXALYL-AMINO)-BENZOIC ACID | PDB:1C85 | ||||
| Method | X-ray diffraction | Resolution | 2.72 Å | Mutation | No | [7] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKT151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 DMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OBA or .OBA2 or .OBA3 or :3OBA;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(4-{(2s)-2-(1,3-Benzoxazol-2-Yl)-2-[(4-Fluorophenyl)sulfamoyl]ethyl}phenyl)amino](Oxo)acetic Acid | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE of PROTEIN TYROSINE PHOSPHATASE 1B IN COMPLEX WITH AN INHIBITOR [(4-{(2S)-2-(1,3-BENZOXAZOL-2-YL)-2-[(4-FLUOROPHENYL)SULFAMOYL]ETHYL}PHENYL)AMINO](OXO)ACETIC ACID | PDB:4I8N | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [10] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHEDL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1CG or .1CG2 or .1CG3 or :31CG;style chemicals stick;color identity;select .A:24 or .A:46 or .A:48 or .A:49 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:258 or .A:259 or .A:262; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Amorpha-4,11-diene | Ligand Info | |||||
| Structure Description | Protein Tyrosine Phosphatase 1B Bound to Amorphadiene | PDB:6W30 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [11] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PCRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TCGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGDSSV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SJA or .SJA2 or .SJA3 or :3SJA;style chemicals stick;color identity;select .A:189 or .A:192 or .A:193 or .A:276 or .A:280 or .A:287; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-Benzoyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-YL]-L-phenylalaninamide | Ligand Info | |||||
| Structure Description | Structural Basis for Inhibition of Protein Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics | PDB:2CMA | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [5] |
| PDB Sequence |
MEKEFEQIDK
12 SGSWAAIYQD22 IRHEASDFPC32 RVAKLPKNKN42 RNRYRDVSPF52 DHSRIKLHQE 62 DNDYINASLI72 KMEEAQRSYI82 LTQGPLPNTC92 GHFWEMVWEQ102 KSRGVVMLNR 112 VMEKGSLKCA122 QYWPQKEEKE132 MIFEDTNLKL142 TLISEDIKSY152 YTVRQLELEN 162 LTTQETREIL172 HFHYTTWPDF182 GVPESPASFL192 NFLFKVRESG202 SLSPEHGPVV 212 VHCSAGIGRS222 GTFCLADTCL232 LLMDKRKDPS242 SVDIKKVLLE252 MRKFRMGLIQ 262 TADQLRFSYL272 AVIEGAKFIM282 GDSSVQDQWK292 ELSHEDL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F20 or .F202 or .F203 or :3F20;style chemicals stick;color identity;select .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[4-Methyl-4'-(Methylamino)[1,1'-Biphenyl]-3-Yl]-1lambda~6~,2,5-Thiadiazolidine-1,1,3-Trione | Ligand Info | |||||
| Structure Description | Structure of PTP1B complexed with N-(3'-(1,1-dioxido-4-oxo-1,2,5-thiadiazolidin-2-yl)-4'-methyl-[1,1'-biphenyl]-4-yl)acetamide | PDB:5T19 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [12] |
| PDB Sequence |
GHMEMEKEFE
8 QIDKSGSWAA18 IYQDIRHEAS28 DFPCRVAKLP38 KNKNRNRYRD48 VSPFDHSRIK 58 LHQEDNDYIN68 ASLIKMEEAQ78 RSYILTQGPL88 PNTCGHFWEM98 VWEQKSRGVV 108 MLNRVMEKGS118 LKCAQYWPQK128 EEKEMIFEDT138 NLKLTLISED148 IKSYYTVRQL 158 ELENLTTQET168 REILHFHYTT178 WPDFGVPESP188 ASFLNFLFKV198 RESGSLSPEH 208 GPVVVHCSAG218 IGRSGTFCLA228 DTCLLLMDKR238 KDPSSVDIKK248 VLLEMRKFRM 258 GLIQTADQLR268 FSYLAVIEGA278 KFIMGDSSVQ288 DQWKELSHED298 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .73U or .73U2 or .73U3 or :373U;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:115 or .A:120 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000539a | PDB:5QGF | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGDS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F8D or .F8D2 or .F8D3 or :3F8D;style chemicals stick;color identity;select .A:105 or .A:146 or .A:155 or .A:157 or .A:170 or .A:172 or .A:174 or .A:188 or .A:189 or .A:192 or .A:193 or .A:195 or .A:196 or .A:197 or .A:199 or .A:200 or .A:201 or .A:202 or .A:232 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:281 or .A:285; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG105
2.503
SER146
4.527
VAL155
2.284
GLN157
2.237
GLU170
2.784
LEU172
2.730
PHE174
3.210
PRO188
4.432
ALA189
2.426
LEU192
1.558
ASN193
2.762
LEU195
4.974
PHE196
0.233
|
|||||
| Ligand Name: (4R,4aR,6R,8aR)-1-benzyloctahydro-2H-6,4-(epiminomethano)-3,1-benzoxazin-2-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000628a | PDB:5QGB | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JQA or .JQA2 or .JQA3 or :3JQA;style chemicals stick;color identity;select .A:189 or .A:192 or .A:193 or .A:195 or .A:196 or .A:199 or .A:200 or .A:229 or .A:232 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:281; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [4-(1H-1,3-benzimidazol-1-yl)phenyl]methanol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000069a | PDB:5QDK | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JFS or .JFS2 or .JFS3 or :3JFS;style chemicals stick;color identity;select .A:2 or .A:3 or .A:232 or .A:233 or .A:235 or .A:236 or .A:237 or .A:241 or .A:242 or .A:277 or .A:278 or .A:279 or .A:281 or .A:282; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000509a | PDB:5QFE | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JJP or .JJP2 or .JJP3 or :3JJP;style chemicals stick;color identity;select .A:145 or .A:157 or .A:158 or .A:159 or .A:160 or .A:168 or .A:169 or .A:170 or .A:171 or .A:192 or .A:193 or .A:195 or .A:196 or .A:199 or .A:200 or .A:232 or .A:277 or .A:280 or .A:281 or .A:282; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE145
2.294
GLN157
2.235
LEU158
2.731
GLU159
2.554
LEU160
4.540
THR168
2.636
ARG169
3.295
GLU170
2.066
ILE171
3.984
LEU192
2.105
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-(4-Methoxyphenyl)-6,7-dihydrothieno[3,2-c]pyridine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000194a | PDB:5QF3 | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JLY or .JLY2 or .JLY3 or :3JLY;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:88 or .A:89 or .A:90; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Dimethylaminopyridine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000847b | PDB:5QDQ | ||||
| Method | X-ray diffraction | Resolution | 1.57 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JGD or .JGD2 or .JGD3 or :3JGD;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:88 or .A:89 or .A:90; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5S,8R,8aS)-8-hydroxyhexahydro-3H-5,8-ethano[1,3]oxazolo[3,4-a]pyridin-3-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000525a | PDB:5QFH | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JOD or .JOD2 or .JOD3 or :3JOD;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:230 or .A:234 or .A:238 or .A:248 or .A:249 or .A:252 or .A:255; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (6aS,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000650a | PDB:5QGC | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JQD or .JQD2 or .JQD3 or :3JQD;style chemicals stick;color identity;select .A:187 or .A:188 or .A:189 or .A:190 or .A:192 or .A:193 or .A:196 or .A:200 or .A:232 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Acetyl-4-[(2-methoxyethyl)amino]piperidine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000134a | PDB:5QEF | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JJ7 or .JJ72 or .JJ73 or :3JJ7;style chemicals stick;color identity;select .A:2 or .A:3 or .A:5 or .A:88 or .A:89 or .A:90 or .A:92 or .A:93 or .A:122 or .A:123 or .A:124 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:235 or .A:236 or .A:240 or .A:241 or .A:242 or .A:243 or .A:278 or .A:281 or .A:282; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU2
1.135
MET3
4.533
LYS5
3.811
LEU88
4.397
PRO89
2.219
ASN90
4.366
VAL92
2.955
GLY93
4.693
ALA122
3.514
GLN123
3.175
TYR124
3.493
GLU132
4.890
MET133
1.535
|
|||||
| Ligand Name: (1R,4R,5R,6R)-4-methoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonan-6-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000487a | PDB:5QFU | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JO7 or .JO72 or .JO73 or :3JO7;style chemicals stick;color identity;select .A:10 or .A:11 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:59 or .A:60 or .A:61 or .A:62 or .A:96 or .A:97 or .A:100 or .A:101 or .A:137 or .A:138 or .A:139 or .A:140 or .A:162 or .A:164 or .A:264 or .A:265 or .A:268; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE10
4.725
ASP11
4.891
GLY14
2.784
SER15
3.709
TRP16
2.455
ALA17
2.268
ALA18
4.637
LEU59
4.759
HIS60
2.035
GLN61
2.493
GLU62
4.958
TRP96
4.469
|
|||||
| Ligand Name: (1S,4R,5S,6R)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000497a | PDB:5QFR | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JKA or .JKA2 or .JKA3 or :3JKA;style chemicals stick;color identity;select .A:10 or .A:11 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:74 or .A:75 or .A:76 or .A:77 or .A:230 or .A:234 or .A:238 or .A:243 or .A:244 or .A:245 or .A:248 or .A:249 or .A:252 or .A:255 or .A:264 or .A:265 or .A:268; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE10
4.615
ASP11
4.861
GLY14
2.849
SER15
3.610
TRP16
2.282
ALA17
2.258
ALA18
4.646
MET74
3.473
GLU75
4.482
GLU76
2.031
ALA77
4.467
THR230
4.910
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Methanesulfonamide, N-(2-phenylethyl)- | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000157a | PDB:5QDI | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JFM or .JFM2 or .JFM3 or :3JFM;style chemicals stick;color identity;select .A:89 or .A:92 or .A:122 or .A:123 or .A:124 or .A:132 or .A:133 or .A:134 or .A:135 or .A:145 or .A:146 or .A:157 or .A:158 or .A:159 or .A:160 or .A:168 or .A:169 or .A:170 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1S,2S,3S,4R)-3-hydroxy-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl]cyclobutanecarboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000491a | PDB:5QFQ | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JK7 or .JK72 or .JK73 or :3JK7;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:96 or .A:97 or .A:100 or .A:101 or .A:137 or .A:138 or .A:139 or .A:140 or .A:162 or .A:163 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2R,5R,6S)-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000555a | PDB:5QG8 | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JPV or .JPV2 or .JPV3 or :3JPV;style chemicals stick;color identity;select .A:4 or .A:7 or .A:8 or .A:11 or .A:186 or .A:187 or .A:188 or .A:189 or .A:268 or .A:272 or .A:275 or .A:276 or .A:279; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,4R,5R,6R)-4,6-dimethoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000523a | PDB:5QFG | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JOA or .JOA2 or .JOA3 or :3JOA;style chemicals stick;color identity;select .A:10 or .A:11 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:263 or .A:264 or .A:265 or .A:268; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (6aR,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000662a | PDB:5QG3 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JP7 or .JP72 or .JP73 or :3JP7;style chemicals stick;color identity;select .A:187 or .A:188 or .A:189 or .A:192 or .A:193 or .A:196 or .A:197 or .A:200 or .A:232 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000540a | PDB:5QGA | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMG
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JQ7 or .JQ72 or .JQ73 or :3JQ7;style chemicals stick;color identity;select .A:89 or .A:92 or .A:93 or .A:122 or .A:123 or .A:124 or .A:133 or .A:134 or .A:135 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(Trifluoromethyl)sulfanyl]benzamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000713b | PDB:5QEZ | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2O8 or .2O82 or .2O83 or :32O8;style chemicals stick;color identity;select .A:192 or .A:193 or .A:195 or .A:196 or .A:199 or .A:200 or .A:229 or .A:232 or .A:277 or .A:280 or .A:281; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Pyrrolidin-1-ylpyridine-2-carbonitrile | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000675b | PDB:5QEL | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGDSSVQDQ290 WK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JKS or .JKS2 or .JKS3 or :3JKS;style chemicals stick;color identity;select .A:192 or .A:193 or .A:196 or .A:200 or .A:280 or .A:281 or .A:289 or .A:290 or .A:291 or .A:292; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000611a | PDB:5QGD | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JKJ or .JKJ2 or .JKJ3 or :3JKJ;style chemicals stick;color identity;select .A:10 or .A:11 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:264 or .A:265 or .A:268; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1S,3S,4R)-3-[(1S)-1-hydroxypropyl]-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000595a | PDB:5QG9 | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JQ4 or .JQ42 or .JQ43 or :3JQ4;style chemicals stick;color identity;select .A:11 or .A:14 or .A:15 or .A:16 or .A:17 or .A:59 or .A:60 or .A:61 or .A:62 or .A:97 or .A:100 or .A:101 or .A:137 or .A:138 or .A:139 or .A:140 or .A:162 or .A:163 or .A:164 or .A:165 or .A:264 or .A:265 or .A:268; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP11
4.533
GLY14
3.546
SER15
4.181
TRP16
2.186
ALA17
3.314
LEU59
4.342
HIS60
2.276
GLN61
2.332
GLU62
4.913
GLU97
1.880
TRP100
3.815
GLU101
2.313
|
|||||
| Ligand Name: 4-Benzyloxybenzoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000270a | PDB:5QEC | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .02S or .02S2 or .02S3 or :302S;style chemicals stick;color identity;select .A:2 or .A:3 or .A:4 or .A:199 or .A:232 or .A:233 or .A:235 or .A:236 or .A:241 or .A:242 or .A:244 or .A:277 or .A:278 or .A:279 or .A:281 or .A:282; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N,N,5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000466a | PDB:5QDU | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GV1 or .GV12 or .GV13 or :3GV1;style chemicals stick;color identity;select .A:105 or .A:146 or .A:147 or .A:148 or .A:150 or .A:155 or .A:156 or .A:157 or .A:170 or .A:172 or .A:174 or .A:192 or .A:193 or .A:196 or .A:197 or .A:199 or .A:200 or .A:201 or .A:232 or .A:276 or .A:277 or .A:279 or .A:280 or .A:281 or .A:282; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG105
4.109
SER146
1.497
GLU147
3.367
ASP148
2.566
LYS150
4.701
VAL155
2.527
ARG156
3.770
GLN157
0.634
GLU170
3.128
LEU172
3.552
PHE174
3.204
LEU192
2.619
ASN193
3.900
|
|||||
| Ligand Name: [4-(Cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000123a | PDB:5QEX | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JMM or .JMM2 or .JMM3 or :3JMM;style chemicals stick;color identity;select .A:187 or .A:188 or .A:189 or .A:190 or .A:192 or .A:193 or .A:196 or .A:200 or .A:232 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:281; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,4R,5R,6S)-4,6-dihydroxy-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000531a | PDB:5QFI | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JOG or .JOG2 or .JOG3 or :3JOG;style chemicals stick;color identity;select .A:103 or .A:104 or .A:105 or .A:168 or .A:169 or .A:170 or .A:171 or .A:207 or .A:208 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000324a | PDB:5QFN | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JOV or .JOV2 or .JOV3 or :3JOV;style chemicals stick;color identity;select .A:60 or .A:61 or .A:97 or .A:100 or .A:101 or .A:103 or .A:104 or .A:105 or .A:136 or .A:137 or .A:138 or .A:139 or .A:140 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:168 or .A:169 or .A:170 or .A:171 or .A:189 or .A:192 or .A:193 or .A:196 or .A:199 or .A:200 or .A:208 or .A:209 or .A:232 or .A:236 or .A:276 or .A:277 or .A:280 or .A:281 or .A:282; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS60
4.236
GLN61
2.031
GLU97
2.380
TRP100
3.089
GLU101
3.201
LYS103
2.622
SER104
2.491
ARG105
2.335
GLU136
4.521
ASP137
2.716
THR138
1.806
ASN139
2.396
LEU140
2.037
GLU161
4.908
ASN162
1.738
LEU163
3.393
THR164
2.836
THR165
4.303
THR168
2.842
|
|||||
| Ligand Name: 3-Chloro-N-methylbenzylamine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000004a | PDB:5QDH | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JFJ or .JFJ2 or .JFJ3 or :3JFJ;style chemicals stick;color identity;select .A:232 or .A:235 or .A:236 or .A:237 or .A:238 or .A:241 or .A:277 or .A:278 or .A:281 or .A:282; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000505a | PDB:5QFD | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JN1 or .JN12 or .JN13 or :3JN1;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:88 or .A:89 or .A:90; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,3-Dihydro-1,2,3-benzothiadiazol-5-yl(morpholin-4-yl)methanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000645a | PDB:5QE1 | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JGV or .JGV2 or .JGV3 or :3JGV;style chemicals stick;color identity;select .A:188 or .A:189 or .A:190 or .A:192 or .A:193 or .A:196 or .A:200 or .A:232 or .A:273 or .A:276 or .A:277 or .A:279 or .A:280 or .A:281; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000232a | PDB:5QE9 | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMG
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JHP or .JHP2 or .JHP3 or :3JHP;style chemicals stick;color identity;select .A:2 or .A:232 or .A:235 or .A:236 or .A:240 or .A:241 or .A:242 or .A:277 or .A:278 or .A:281 or .A:282; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000515a | PDB:5QFF | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JMY or .JMY2 or .JMY3 or :3JMY;style chemicals stick;color identity;select .A:105 or .A:146 or .A:155 or .A:157 or .A:170 or .A:172 or .A:174 or .A:189 or .A:192 or .A:193 or .A:195 or .A:196 or .A:197 or .A:200 or .A:201 or .A:232 or .A:276 or .A:277 or .A:278 or .A:280 or .A:281; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG105
2.969
SER146
4.959
VAL155
2.606
GLN157
2.163
GLU170
4.094
LEU172
3.137
PHE174
3.394
ALA189
3.875
LEU192
1.386
ASN193
2.239
LEU195
4.682
|
|||||
| Ligand Name: 4-[(Thiophen-2-ylmethylamino)methyl]phenol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000619a | PDB:5QGE | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JKG or .JKG2 or .JKG3 or :3JKG;style chemicals stick;color identity;select .A:35 or .A:36 or .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:88 or .A:89 or .A:90; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3,4-Dimethoxybenzylamine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000601a | PDB:5QE7 | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JHD or .JHD2 or .JHD3 or :3JHD;style chemicals stick;color identity;select .A:76 or .A:77 or .A:78 or .A:79 or .A:206 or .A:233 or .A:234 or .A:237; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Phenylthiophene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000216b | PDB:5QF0 | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JMG or .JMG2 or .JMG3 or :3JMG;style chemicals stick;color identity;select .A:2 or .A:3 or .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:41 or .A:42 or .A:44 or .A:90 or .A:232 or .A:235 or .A:236 or .A:241 or .A:242 or .A:278 or .A:281 or .A:282; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(1H-Benzoimidazol-2-yl)-benzene-1,2-diamine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000295a | PDB:5QDF | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AWG or .AWG2 or .AWG3 or :3AWG;style chemicals stick;color identity;select .A:232 or .A:235 or .A:236 or .A:237 or .A:238 or .A:239 or .A:240 or .A:241 or .A:277 or .A:278 or .A:281 or .A:282; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4-Chloro-2-methylpyrazol-3-yl)-piperidin-1-ylmethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000711a | PDB:5QFZ | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GW1 or .GW12 or .GW13 or :3GW1;style chemicals stick;color identity;select .A:88 or .A:89 or .A:90 or .A:92 or .A:93 or .A:122 or .A:123 or .A:124 or .A:133 or .A:134 or .A:135 or .A:136 or .A:187 or .A:188 or .A:189 or .A:192 or .A:193 or .A:196 or .A:273 or .A:276 or .A:277 or .A:279 or .A:280; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU88
4.249
PRO89
2.033
ASN90
4.411
VAL92
3.290
GLY93
4.707
ALA122
3.010
GLN123
3.105
TYR124
3.572
MET133
2.345
ILE134
2.956
PHE135
3.139
GLU136
3.977
|
|||||
| Ligand Name: 1-(4-Amino-2-hydroxyphenyl)ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000017a | PDB:5QET | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DSJ or .DSJ2 or .DSJ3 or :3DSJ;style chemicals stick;color identity;select .A:103 or .A:104 or .A:105 or .A:106 or .A:146 or .A:148 or .A:155 or .A:156 or .A:157 or .A:168 or .A:169 or .A:170 or .A:171 or .A:172 or .A:174 or .A:200 or .A:201 or .A:208 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(4-chlorophenyl)-1H-pyrazol-5-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000603b | PDB:5QEV | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JKV or .JKV2 or .JKV3 or :3JKV;style chemicals stick;color identity;select .A:145 or .A:157 or .A:158 or .A:159 or .A:169 or .A:170 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Piperidin-1-yl-benzoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000657b | PDB:5QEO | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JLA or .JLA2 or .JLA3 or :3JLA;style chemicals stick;color identity;select .A:2 or .A:3 or .A:232 or .A:235 or .A:236 or .A:241 or .A:242 or .A:278 or .A:279 or .A:281 or .A:282; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(2-Phenoxyphenyl)ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA001176b | PDB:5QG6 | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JPG or .JPG2 or .JPG3 or :3JPG;style chemicals stick;color identity;select .A:145 or .A:157 or .A:158 or .A:159 or .A:168 or .A:169 or .A:170 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(4-Methylphenyl)thio]nicotinic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000847b | PDB:5QER | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGDSSVQDQ290 WKELSHEDL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JL1 or .JL12 or .JL13 or :3JL1;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:145 or .A:157 or .A:158 or .A:159 or .A:160 or .A:168 or .A:169 or .A:170 or .A:171 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:262 or .A:263 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR46
2.741
ASP48
1.783
VAL49
2.654
ILE145
3.032
GLN157
3.067
LEU158
3.186
GLU159
2.253
LEU160
3.966
THR168
2.469
ARG169
1.959
GLU170
1.808
|
|||||
| Ligand Name: 3-Methylbenzofuran-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA001440b | PDB:5QF5 | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JLM or .JLM2 or .JLM3 or :3JLM;style chemicals stick;color identity;select .A:2 or .A:3 or .A:235 or .A:241 or .A:242 or .A:278 or .A:282; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-chloro-1-N-pyridin-4-ylbenzene-1,2-diamine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000639a | PDB:5QEB | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JHV or .JHV2 or .JHV3 or :3JHV;style chemicals stick;color identity;select .A:235 or .A:236 or .A:237 or .A:238 or .A:239 or .A:240 or .A:241 or .A:281 or .A:282; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4-Chlorophenylthio)acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000752b | PDB:5QFA | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JNG or .JNG2 or .JNG3 or :3JNG;style chemicals stick;color identity;select .A:42 or .A:88 or .A:89 or .A:90; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000449a | PDB:5QE3 | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JH1 or .JH12 or .JH13 or :3JH1;style chemicals stick;color identity;select .A:105 or .A:155 or .A:157 or .A:170 or .A:172 or .A:174 or .A:197 or .A:200 or .A:201 or .A:202; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Methyl-n-(3-methylphenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_PKTTA024495b | PDB:5QEI | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JJM or .JJM2 or .JJM3 or :3JJM;style chemicals stick;color identity;select .A:105 or .A:146 or .A:147 or .A:148 or .A:155 or .A:156 or .A:157 or .A:170 or .A:172 or .A:173 or .A:174 or .A:197 or .A:200 or .A:201; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(4-chlorophenyl)methyl]methanesulfonamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000149a | PDB:5QEU | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JKY or .JKY2 or .JKY3 or :3JKY;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:32 or .A:33; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(4-phenyloxan-4-yl)methyl]acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000733a | PDB:5QEA | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JHS or .JHS2 or .JHS3 or :3JHS;style chemicals stick;color identity;select .A:145 or .A:146 or .A:157 or .A:158 or .A:159 or .A:160 or .A:169 or .A:170 or .A:171 or .A:172; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Urea, N-ethyl-N'-(5-methyl-3-isoxazolyl)- | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000207a | PDB:5QDP | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JGA or .JGA2 or .JGA3 or :3JGA;style chemicals stick;color identity;select .A:196 or .A:199 or .A:236 or .A:280 or .A:281 or .A:282; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2-Morpholin-4-yl-phenyl)methanol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000280c | PDB:5QG0 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JP4 or .JP42 or .JP43 or :3JP4;style chemicals stick;color identity;select .A:89 or .A:90 or .A:92 or .A:122 or .A:123 or .A:124 or .A:133 or .A:134 or .A:135 or .A:136; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(Thiophen-2-yl)thiazole-4-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000217b | PDB:5QEM | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JLG or .JLG2 or .JLG3 or :3JLG;style chemicals stick;color identity;select .A:2 or .A:3 or .A:76 or .A:89 or .A:92 or .A:122 or .A:123 or .A:124 or .A:133 or .A:134 or .A:135 or .A:136 or .A:235 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:278 or .A:282 or .A:283; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU2
2.680
MET3
4.089
GLU76
3.049
PRO89
2.945
VAL92
3.492
ALA122
2.785
GLN123
2.067
TYR124
3.262
MET133
1.241
ILE134
2.049
PHE135
2.759
|
|||||
| Ligand Name: 3,4-Dichlorophenylacetone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000951b | PDB:5QF7 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JNV or .JNV2 or .JNV3 or :3JNV;style chemicals stick;color identity;select .A:2 or .A:3 or .A:235 or .A:240 or .A:241 or .A:242 or .A:243 or .A:244 or .A:278 or .A:281 or .A:282; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Chloro-N-methylpicolinamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000538a | PDB:5QED | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7MU or .7MU2 or .7MU3 or :37MU;style chemicals stick;color identity;select .A:76 or .A:77 or .A:78 or .A:79 or .A:189 or .A:192 or .A:193 or .A:196 or .A:200 or .A:205 or .A:206 or .A:232 or .A:233 or .A:234 or .A:235 or .A:236 or .A:237 or .A:241 or .A:242 or .A:276 or .A:277 or .A:278 or .A:280 or .A:281 or .A:282; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU76
3.145
ALA77
2.382
GLN78
3.231
ARG79
4.176
ALA189
4.859
LEU192
2.700
ASN193
2.936
PHE196
0.603
GLU200
4.204
SER205
4.649
PRO206
2.294
LEU232
3.953
LEU233
2.262
|
|||||
| Ligand Name: N-(4-chlorophenyl)methanesulfonamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000141a | PDB:5QES | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6RO or .6RO2 or .6RO3 or :36RO;style chemicals stick;color identity;select .A:145 or .A:157 or .A:158 or .A:159 or .A:169 or .A:170 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000108a | PDB:5QDS | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JGG or .JGG2 or .JGG3 or :3JGG;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:78 or .A:105 or .A:146 or .A:147 or .A:148 or .A:150 or .A:155 or .A:156 or .A:157 or .A:170 or .A:172 or .A:174 or .A:201 or .A:230 or .A:234 or .A:238 or .A:243 or .A:245 or .A:248 or .A:249 or .A:252 or .A:253; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET74
1.961
GLU75
3.962
GLU76
2.046
ALA77
1.815
GLN78
4.258
ARG105
3.027
SER146
1.493
GLU147
2.757
ASP148
2.429
LYS150
4.854
VAL155
2.718
ARG156
3.675
GLN157
0.308
|
|||||
| Ligand Name: 6-Methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000281b | PDB:5QF6 | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JNY or .JNY2 or .JNY3 or :3JNY;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:230 or .A:234 or .A:238 or .A:248 or .A:249 or .A:252 or .A:255; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(4-fluorophenyl)-4-methyl-1-piperazinecarboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000740a | PDB:5QDE | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AWD or .AWD2 or .AWD3 or :3AWD;style chemicals stick;color identity;select .A:103 or .A:104 or .A:105 or .A:157 or .A:169 or .A:170 or .A:171 or .A:208 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(4-methyl-1,3-thiazol-2-yl)propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000211a | PDB:5QDJ | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JFP or .JFP2 or .JFP3 or :3JFP;style chemicals stick;color identity;select .A:11 or .A:16 or .A:17 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:105 or .A:146 or .A:147 or .A:148 or .A:155 or .A:156 or .A:157 or .A:170 or .A:172 or .A:174 or .A:197 or .A:200 or .A:201 or .A:264 or .A:265 or .A:268; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP11
3.586
TRP16
2.421
ALA17
3.658
LEU59
4.517
HIS60
2.811
GLN61
2.583
GLU62
2.454
ASP63
4.686
ARG105
3.124
SER146
2.599
GLU147
3.838
ASP148
2.734
|
|||||
| Ligand Name: (3S,4R)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000955b | PDB:5QEN | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JLD or .JLD2 or .JLD3 or :3JLD;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:32 or .A:33; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1,8(2H,5H)-Acridinedione, 3,4,6,7-tetrahydro- | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000293a | PDB:5QFP | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JJY or .JJY2 or .JJY3 or :3JJY;style chemicals stick;color identity;select .A:189 or .A:192 or .A:193 or .A:196 or .A:199 or .A:200 or .A:232 or .A:236 or .A:276 or .A:277 or .A:280 or .A:281; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000396a | PDB:5QFY | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JO1 or .JO12 or .JO13 or :3JO1;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:88 or .A:89 or .A:90; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(4-Fluorophenyl)methyl]benzimidazole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000574a | PDB:5QDV | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GQP or .GQP2 or .GQP3 or :3GQP;style chemicals stick;color identity;select .A:189 or .A:192 or .A:193 or .A:195 or .A:196 or .A:199 or .A:229 or .A:232 or .A:276 or .A:277 or .A:280 or .A:281; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic Acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000692b | PDB:5QEP | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JL7 or .JL72 or .JL73 or :3JL7;style chemicals stick;color identity;select .A:75 or .A:76 or .A:238 or .A:239 or .A:240 or .A:243; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-anilino-2-methyl-1H-pyrazol-5-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000632a | PDB:5QE5 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JH7 or .JH72 or .JH73 or :3JH7;style chemicals stick;color identity;select .A:2 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192 or .A:193 or .A:196 or .A:232 or .A:235 or .A:236 or .A:237 or .A:241 or .A:242 or .A:274 or .A:275 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU2
3.490
SER187
2.447
PRO188
2.169
ALA189
1.412
SER190
4.710
LEU192
2.706
ASN193
2.825
PHE196
0.829
LEU232
3.448
MET235
2.208
ASP236
2.577
LYS237
4.874
|
|||||
| Ligand Name: 3-Chloro-4-(4-methylpiperidin-1-yl)aniline | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000608a | PDB:5QE6 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JHA or .JHA2 or .JHA3 or :3JHA;style chemicals stick;color identity;select .A:109 or .A:111 or .A:112 or .A:113 or .A:114 or .A:123 or .A:125 or .A:127 or .A:149 or .A:150 or .A:151 or .A:154 or .A:156 or .A:175 or .A:177 or .A:178; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(5,6-Dichlorobenzimidazol-1-yl)butan-1-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000187a | PDB:5QF2 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JMA or .JMA2 or .JMA3 or :3JMA;style chemicals stick;color identity;select .A:189 or .A:192 or .A:193 or .A:196 or .A:199 or .A:200 or .A:236 or .A:277 or .A:280 or .A:281; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000708a | PDB:5QEY | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JMJ or .JMJ2 or .JMJ3 or :3JMJ;style chemicals stick;color identity;select .A:89 or .A:92 or .A:93 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:137; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Methyl 3-(Methylsulfonylamino)benzoate | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000089a | PDB:5QDR | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6SU or .6SU2 or .6SU3 or :36SU;style chemicals stick;color identity;select .A:105 or .A:146 or .A:147 or .A:148 or .A:155 or .A:156 or .A:157 or .A:170 or .A:172 or .A:174 or .A:197 or .A:200 or .A:201 or .A:202; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000398a | PDB:5QE2 | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JGY or .JGY2 or .JGY3 or :3JGY;style chemicals stick;color identity;select .A:2 or .A:3 or .A:4 or .A:232 or .A:235 or .A:236 or .A:241 or .A:242 or .A:274 or .A:275 or .A:277 or .A:278 or .A:279 or .A:281 or .A:282; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-thiophen-2-yl-1H-imidazole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOCR000171b | PDB:5QDO | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JG4 or .JG42 or .JG43 or :3JG4;style chemicals stick;color identity;select .A:42 or .A:44 or .A:45 or .A:46 or .A:88 or .A:89 or .A:90; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8-[(dimethylamino)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000294a | PDB:5QDG | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AWS or .AWS2 or .AWS3 or :3AWS;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:62 or .A:101; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: methyl (1S,3S,4R)-4-hydroxy-3-[(1S)-1-hydroxypropyl]-2-azabicyclo[2.2.2]octane-2-carboxylate | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000666a | PDB:5QG4 | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JPD or .JPD2 or .JPD3 or :3JPD;style chemicals stick;color identity;select .A:105 or .A:146 or .A:147 or .A:148 or .A:150 or .A:153 or .A:155 or .A:156 or .A:157 or .A:170 or .A:172 or .A:174 or .A:197 or .A:201; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Tungstate | Ligand Info | |||||
| Structure Description | Crystal Structure of the PTP1B YopH WPD loop Chimera 3 bound to tungstate | PDB:6XED | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [2] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PCRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QENDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYGNWPD181 QTAPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WO4 or .WO42 or .WO43 or :3WO4;style chemicals stick;color identity;select .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-(3,5-Dibromo-4-hydroxy-benzoyl)-2-ethyl-benzofuran-6-sulfonic acid [4-(thiazol-2-ylsulfamoyl)-phenyl]-amide | Ligand Info | |||||
| Structure Description | Multiconformer model of WT PTP1B with BB3 at 273 K | PDB:6B8Z | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGDSS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FRJ or .FRJ2 or .FRJ3 or :3FRJ;style chemicals stick;color identity;select .A:187 or .A:188 or .A:189 or .A:192 or .A:193 or .A:195 or .A:196 or .A:197 or .A:200 or .A:232 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:281 or .A:283 or .A:284 or .A:285; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[(1s)-1-(1h-Benzimidazol-2-Yl)-2-{4-[(5s)-1,1-Dioxido-3-Oxoisothiazolidin-5-Yl]phenyl}ethyl]-4-Methyl-3,4-Dihydro-2h-1,4-Benzoxazine-7-Sulfonamide | Ligand Info | |||||
| Structure Description | Structural Insights into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B | PDB:2CNH | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [14] |
| PDB Sequence |
MEKEFEQIDK
12 SGSWAAIYQD22 IRHEASDFPC32 RVAKLPKNKN42 RNRYRDVSPF52 DHSRIKLHQE 62 DNDYINASLI72 KMEEAQRSYI82 LTQGPLPNTC92 GHFWEMVWEQ102 KSRGVVMLNR 112 VMEKGSLKCA122 QYWPQKEEKE132 MIFEDTNLKL142 TLISEDIKSY152 YTVRQLELEN 162 LTTQETREIL172 HFHYTTWPDF182 GVPESPASFL192 NFLFKVRESG202 SLSPEHGPVV 212 VHCSAGIGRS222 GTFCLADTCL232 LLMDKRKDPS242 SVDIKKVLLE252 MRKFRMGLIQ 262 TADQLRFSYL272 AVIEGAKFIM282 GDSSVQDQWK292 ELSHEDL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IZB or .IZB2 or .IZB3 or :3IZB;style chemicals stick;color identity;select .A:46 or .A:47 or .A:48 or .A:49 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1s)-1-(4-Benzyl-1h-Imidazol-2-Yl)-2-{4-[(5s)-1,1-Dioxido-3-Oxoisothiazolidin-5-Yl]phenyl}ethyl]-3-(Trifluoromethyl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B IN COMPLEX WITH AN ISOTHIAZOLIDINONE-CONTAINING INHIBITOR | PDB:2VEV | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [15] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHEDLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IZ2 or .IZ22 or .IZ23 or :3IZ2;style chemicals stick;color identity;select .A:46 or .A:47 or .A:48 or .A:49 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(4-methoxyphenyl)-N'-pyridin-4-ylurea | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000127a | PDB:5QE8 | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JHJ or .JHJ2 or .JHJ3 or :3JHJ;style chemicals stick;color identity;select .A:88 or .A:89 or .A:90 or .A:92 or .A:93 or .A:122 or .A:123 or .A:124 or .A:125 or .A:126 or .A:127 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:137; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Phenoxybenzoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000953b | PDB:5QFX | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JO4 or .JO42 or .JO43 or :3JO4;style chemicals stick;color identity;select .A:112 or .A:113 or .A:114 or .A:123 or .A:125 or .A:127 or .A:149 or .A:151 or .A:154 or .A:156 or .A:175 or .A:177 or .A:178; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000206a | PDB:5QFL | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JOM or .JOM2 or .JOM3 or :3JOM;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:111 or .A:120 or .A:145 or .A:157 or .A:158 or .A:159 or .A:169 or .A:170 or .A:171 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(1-propyltetrazol-5-yl)furan-2-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000475a | PDB:5QDT | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GUY or .GUY2 or .GUY3 or :3GUY;style chemicals stick;color identity;select .A:188 or .A:189 or .A:190 or .A:192 or .A:193 or .A:196 or .A:197 or .A:200 or .A:276 or .A:277 or .A:280 or .A:281; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{4-[(2S)-butan-2-yl]phenyl}methanesulfonamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000163a | PDB:5QDN | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JFY or .JFY2 or .JFY3 or :3JFY;style chemicals stick;color identity;select .A:105 or .A:146 or .A:147 or .A:148 or .A:155 or .A:156 or .A:157 or .A:170 or .A:172 or .A:174 or .A:197 or .A:200 or .A:201 or .A:202 or .A:203; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Cyclohexyl-3-methylthiourea | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000144a | PDB:5QF4 | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JLV or .JLV2 or .JLV3 or :3JLV;style chemicals stick;color identity;select .A:74 or .A:76 or .A:77 or .A:230 or .A:234 or .A:238 or .A:243 or .A:244 or .A:245 or .A:248 or .A:249 or .A:252; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Methyl-3-(Thiophen-2-Yl)-1h-Pyrazol-5-Amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000599c | PDB:5QDY | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MPV or .MPV2 or .MPV3 or :3MPV;style chemicals stick;color identity;select .A:105 or .A:145 or .A:157 or .A:158 or .A:159 or .A:170 or .A:171 or .A:172; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Chlorophenoxyacetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000470b | PDB:5QEW | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGDSSVQDQ290 WKELSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JMV or .JMV2 or .JMV3 or :3JMV;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:120 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Methyl 2-(4-aminophenoxy)benzoate | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000072a | PDB:5QDL | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JFV or .JFV2 or .JFV3 or :3JFV;style chemicals stick;color identity;select .A:105 or .A:146 or .A:147 or .A:148 or .A:155 or .A:156 or .A:157 or .A:170 or .A:172 or .A:174 or .A:196 or .A:197 or .A:198 or .A:200 or .A:201; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N'-[(2R)-2-hydroxypropyl]thiourea | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000269a | PDB:5QFM | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JOP or .JOP2 or .JOP3 or :3JOP;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:230 or .A:234 or .A:238 or .A:243 or .A:244 or .A:245 or .A:248 or .A:249 or .A:252 or .A:255; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(2-Hydroxyethyl)benzonitrile | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000272b | PDB:5QF1 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JMD or .JMD2 or .JMD3 or :3JMD;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:78 or .A:230 or .A:234 or .A:238 or .A:245 or .A:248 or .A:249 or .A:252 or .A:253; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Benzenesulfonamide, N-(2-thienylmethyl)- | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000140a | PDB:5QFC | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JNA or .JNA2 or .JNA3 or :3JNA;style chemicals stick;color identity;select .A:2 or .A:3 or .A:4 or .A:232 or .A:235 or .A:236 or .A:241 or .A:242 or .A:243 or .A:244 or .A:274 or .A:275 or .A:278 or .A:279 or .A:281 or .A:282; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Fluoro-4-hydroxybenzonitrile | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000644b | PDB:5QFO | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8H8 or .8H82 or .8H83 or :38H8;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:230 or .A:234 or .A:238 or .A:245 or .A:248 or .A:249 or .A:252 or .A:253; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Methylaminopyrimidine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000514a | PDB:5QE4 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JH4 or .JH42 or .JH43 or :3JH4;style chemicals stick;color identity;select .A:76 or .A:77 or .A:78 or .A:79 or .A:206 or .A:233 or .A:237; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-ethylthieno[2,3-d]pyrimidin-4(3H)-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_PKOOA000283c | PDB:5QFB | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JND or .JND2 or .JND3 or :3JND;style chemicals stick;color identity;select .A:189 or .A:192 or .A:193 or .A:196 or .A:200 or .A:232 or .A:277 or .A:280 or .A:281; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Amino-1-methylbenzimidazole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOZE000092b | PDB:5QEK | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ES7 or .ES72 or .ES73 or :3ES7;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:88 or .A:89 or .A:90; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4,4'-Piperazine-1,4-diylbis{1-[3-(benzyloxy)phenyl]-4-oxobutane-1,3-dione} | Ligand Info | |||||
| Structure Description | Crystal structure PTP1B complex with small molecule compound LZP-6 | PDB:3EAX | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [16] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LZP or .LZP2 or .LZP3 or :3LZP;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:116 or .A:120 or .A:179 or .A:180 or .A:181 or .A:182 or .A:183 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:262 or .A:263 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Phosphonooxy-phenyl-methyl-[4-phosphonooxy]benzen | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH TWO BIS(PARA-PHOSPHOPHENYL)METHANE (BPPM) MOLECULES | PDB:1AAX | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [4] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHSSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BPM or .BPM2 or .BPM3 or :3BPM;style chemicals stick;color identity;select .A:24 or .A:27 or .A:46 or .A:48 or .A:49 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:254 or .A:258 or .A:259 or .A:262; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N-{(1s)-2-{4-[(5r)-1,1-Dioxido-3-Oxoisothiazolidin-5-Yl]phenyl}-1-[5-(Trifluoromethyl)-1h-Benzimidazol-2-Yl]ethyl}-2,2,2-Trifluoroacetamide | Ligand Info | |||||
| Structure Description | Structural Insights into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B | PDB:2CNG | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [14] |
| PDB Sequence |
MEKEFEQIDK
12 SGSWAAIYQD22 IRHEASDFPC32 RVAKLPKNKN42 RNRYRDVSPF52 DHSRIKLHQE 62 DNDYINASLI72 KMEEAQRSYI82 LTQGPLPNTC92 GHFWEMVWEQ102 KSRGVVMLNR 112 VMEKGSLKCA122 QYWPQKEEKE132 MIFEDTNLKL142 TLISEDIKSY152 YTVRQLELEN 162 LTTQETREIL172 HFHYTTWPDF182 GVPESPASFL192 NFLFKVRESG202 SLSPEHGPVV 212 VHCSAGIGRS222 GTFCLADTCL232 LLMDKRKDPS242 SVDIKKVLLE252 MRKFRMGLIQ 262 TADQLRFSYL272 AVIEGAKFIM282 GDSSVQDQWK292 ELSHEDL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IZE or .IZE2 or .IZE3 or :3IZE;style chemicals stick;color identity;select .A:46 or .A:47 or .A:48 or .A:49 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2,6-Dichloroisonicotinic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA001247b | PDB:5QEJ | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JKP or .JKP2 or .JKP3 or :3JKP;style chemicals stick;color identity;select .A:76 or .A:238 or .A:239 or .A:240 or .A:243; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-cyclopentyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000240a | PDB:5QEE | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGDSSVQDQ290 WKE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JJ4 or .JJ42 or .JJ43 or :3JJ4;style chemicals stick;color identity;select .A:109 or .A:112 or .A:113 or .A:114 or .A:123 or .A:125 or .A:127 or .A:149 or .A:150 or .A:151 or .A:152 or .A:175 or .A:177 or .A:178; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 1-(2,6-Dihydroxy-3-propylphenyl)ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000242a | PDB:5QF9 | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JNM or .JNM2 or .JNM3 or :3JNM;style chemicals stick;color identity;select .A:189 or .A:190 or .A:192 or .A:193 or .A:195 or .A:196 or .A:199 or .A:232 or .A:276 or .A:277 or .A:278 or .A:280 or .A:281; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-[2-(Phenylsulfanyl)ethyl]morpholine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000323a | PDB:5QEH | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JJG or .JJG2 or .JJG3 or :3JJG;style chemicals stick;color identity;select .A:1 or .A:2 or .A:3 or .A:4 or .A:5 or .A:6 or .A:10 or .A:16 or .A:19 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:246 or .A:247 or .A:248 or .A:267 or .A:271; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(4,5-Dichloro-1H-imidazol-1-yl)ethanethioamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000814b | PDB:5QFJ | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JOJ or .JOJ2 or .JOJ3 or :3JOJ;style chemicals stick;color identity;select .A:74 or .A:76 or .A:230 or .A:234 or .A:238 or .A:243 or .A:244 or .A:245 or .A:248 or .A:249 or .A:252; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-yl)-2-sulfanylacetamide | Ligand Info | |||||
| Structure Description | Multiconformer model of K197C PTP1B tethered to compound 2 at 100 K | PDB:6B95 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFCVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGDS
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|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D0P or .D0P2 or .D0P3 or :3D0P;style chemicals stick;color identity;select .A:105 or .A:146 or .A:148 or .A:150 or .A:153 or .A:155 or .A:157 or .A:170 or .A:172 or .A:174 or .A:196 or .A:197 or .A:198 or .A:200 or .A:201; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(1H-pyrazol-1-ylmethyl)benzonitrile | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000683b | PDB:5QFT | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JOY or .JOY2 or .JOY3 or :3JOY;style chemicals stick;color identity;select .A:103 or .A:104 or .A:105 or .A:168 or .A:169 or .A:170 or .A:171 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[N-(4-Aminophenyl)amino]-4,6-dimethylpyrimidine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000278a | PDB:5QEG | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GRY or .GRY2 or .GRY3 or :3GRY;style chemicals stick;color identity;select .A:88 or .A:89 or .A:90 or .A:92 or .A:93 or .A:122 or .A:123 or .A:124 or .A:125 or .A:126 or .A:127 or .A:128 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-(2-Methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000245b | PDB:5QEQ | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JL4 or .JL42 or .JL43 or :3JL4;style chemicals stick;color identity;select .A:1 or .A:2 or .A:3 or .A:232 or .A:235 or .A:236 or .A:241 or .A:242 or .A:278 or .A:281 or .A:282; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[(1,2-Oxazole-5-carbonyl)amino]benzoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000648a | PDB:5QE0 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGDSSVQDQ290 WKEL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JGS or .JGS2 or .JGS3 or :3JGS;style chemicals stick;color identity;select .A:24 or .A:46 or .A:47 or .A:48 or .A:49 or .A:102 or .A:103 or .A:104 or .A:105 or .A:168 or .A:169 or .A:170 or .A:171 or .A:207 or .A:208 or .A:209 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:259 or .A:262; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG24
3.569
TYR46
3.325
ARG47
3.925
ASP48
0.835
VAL49
2.652
GLN102
4.808
LYS103
1.721
SER104
4.654
ARG105
3.135
THR168
4.866
ARG169
2.197
GLU170
1.863
ILE171
4.683
|
|||||
| Ligand Name: 7-Hydroxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000114a | PDB:5QF8 | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JNP or .JNP2 or .JNP3 or :3JNP;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:148 or .A:150 or .A:153 or .A:155 or .A:156 or .A:157 or .A:170 or .A:172 or .A:174 or .A:197 or .A:201; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Fluoro-N-[(1s)-1-[4-[(2-Fluorophenyl)methyl]imidazol-2-Yl]-2-[4-[(5s)-1,1,3-Trioxo-1,2-Thiazolidin-5-Yl]phenyl]ethyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B IN COMPLEX WITH AN ISOTHIAZOLIDINONE-CONTAINING INHIBITOR | PDB:2VEW | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [15] |
| PDB Sequence |
MEKEFEQIDK
12 SGSWAAIYQD22 IRHEASDFPC32 RVAKLPKNKN42 RNRYRDVSPF52 DHSRIKLHQE 62 DNDYINASLI72 KMEEAQRSYI82 LTQGPLPNTC92 GHFWEMVWEQ102 KSRGVVMLNR 112 VMEKGSLKCA122 QYWPQKEEKE132 MIFEDTNLKL142 TLISEDIKSY152 YTVRQLELEN 162 LTTQETREIL172 HFHYTTWPDF182 GVPESPASFL192 NFLFKVRESG202 SLSPEHGPVV 212 VHCSAGIGRS222 GTFCLADTCL232 LLMDKRKDPS242 SVDIKKVLLE252 MRKFRMGLIQ 262 TADQLRFSYL272 AVIEGAKFIM282 GDSSVQDQWK292 ELSHEDL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IZ3 or .IZ32 or .IZ33 or :3IZ3;style chemicals stick;color identity;select .A:24 or .A:46 or .A:47 or .A:48 or .A:49 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Methyl 2-{[5-({3-Chloro-4-[(5s)-1,1-Dioxido-3-Oxoisothiazolidin-5-Yl]-N-(Phenylsulfonyl)-L-Phenylalanyl}amino)pentyl]oxy}-6-Hydroxybenzoate | Ligand Info | |||||
| Structure Description | Structural Insights into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B | PDB:2CNI | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [14] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PCRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TCGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGDSSVQDQ290 WKELSHEDLE300 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IZF or .IZF2 or .IZF3 or :3IZF;style chemicals stick;color identity;select .A:20 or .A:24 or .A:46 or .A:47 or .A:48 or .A:49 or .A:120 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:254 or .A:258 or .A:259 or .A:261 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR20
3.383
ARG24
2.909
TYR46
3.414
ARG47
3.540
ASP48
2.620
VAL49
3.527
LYS120
4.713
PRO180
4.810
ASP181
2.959
PHE182
2.802
GLY183
4.256
CYS215
3.518
|
|||||
| Ligand Name: Ac-Tyr-Nhnh2 | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000484a | PDB:5QDX | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JGM or .JGM2 or .JGM3 or :3JGM;style chemicals stick;color identity;select .A:11 or .A:16 or .A:184 or .A:185 or .A:186 or .A:188 or .A:264 or .A:265 or .A:266 or .A:268 or .A:269 or .A:270 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Hydroxybenzonitrile | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000811b | PDB:5QG5 | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0R0 or .0R02 or .0R03 or :30R0;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:78 or .A:230 or .A:234 or .A:248 or .A:249 or .A:252; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-(3-Hydroxyphenyl)isothiazol-3(2H)-one 1,1-dioxide | Ligand Info | |||||
| Structure Description | Structural Basis for Inhibition of Protein Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics | PDB:2CM8 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [5] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHEDL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F16 or .F162 or .F163 or :3F16;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3,4,5-Trimethoxybenzoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000275a | PDB:5QG2 | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H5A or .H5A2 or .H5A3 or :3H5A;style chemicals stick;color identity;select .A:76 or .A:238 or .A:239 or .A:240 or .A:243; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Azepan-1-yl(1,3-benzodioxol-5-yl)methanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000435a | PDB:5QDZ | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JGP or .JGP2 or .JGP3 or :3JGP;style chemicals stick;color identity;select .A:103 or .A:104 or .A:105 or .A:168 or .A:169 or .A:170 or .A:171 or .A:208 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{[2-(2-Carbamoyl-vinyl)-4-(2-methanesulfonylamino-2-pentylcarbamoyl-ethyl)-phenyl]-oxalyl-amino}-benzoic acid | Ligand Info | |||||
| Structure Description | Oxalyl-Aryl-Amino Benzoic Acid inhibitors of PTP1B, compound 17 | PDB:1ONY | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [17] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .588 or .5882 or .5883 or :3588;style chemicals stick;color identity;select .A:46 or .A:47 or .A:48 or .A:49 or .A:115 or .A:116 or .A:120 or .A:179 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:258 or .A:259 or .A:262 or .A:263 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR46
3.462
ARG47
4.394
ASP48
2.618
VAL49
3.783
GLU115
4.330
LYS116
3.824
LYS120
3.120
TRP179
3.932
GLY183
4.804
CYS215
3.123
SER216
3.265
|
|||||
| Ligand Name: N-{1-[5-(1-Carbamoyl-2-mercapto-ethylcarbamoyl)-pentylcarbamoyl]-2-[4-(difluoro-phosphono-methyl)-phenyl]-ethyl}-3-{2-[4-(difluoro-phosphono-methyl)-phenyl]-acetylamino}-succinamic acid | Ligand Info | |||||
| Structure Description | Crystal structure of protein tyrosine phosphatase 1B with potent and selective bidentate inhibitor compound 2 | PDB:1PXH | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [18] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SNA or .SNA2 or .SNA3 or :3SNA;style chemicals stick;color identity;select .A:24 or .A:41 or .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:259 or .A:262; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5S)-5-{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl}isothiazolidin-3-one 1,1-dioxide | Ligand Info | |||||
| Structure Description | Structural Insights into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B | PDB:2CNF | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [14] |
| PDB Sequence |
MEKEFEQIDK
12 SGSWAAIYQD22 IRHEASDFPC32 RVAKLPKNKN42 RNRYRDVSPF52 DHSRIKLHQE 62 DNDYINASLI72 KMEEAQRSYI82 LTQGPLPNTC92 GHFWEMVWEQ102 KSRGVVMLNR 112 VMEKGSLKCA122 QYWPQKEEKE132 MIFEDTNLKL142 TLISEDIKSY152 YTVRQLELEN 162 LTTQETREIL172 HFHYTTWPDF182 GVPESPASFL192 NFLFKVRESG202 SLSPEHGPVV 212 VHCSAGIGRS222 GTFCLADTCL232 LLMDKRKDPS242 SVDIKKVLLE252 MRKFRMGLIQ 262 TADQLRFSYL272 AVIEGAKFIM282 GDSSVQDQWK292 ELSHEDL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F32 or .F322 or .F323 or :3F32;style chemicals stick;color identity;select .A:46 or .A:47 or .A:48 or .A:49 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(4-{2-Tert-butoxycarbonylamino-2-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)-butylcarbamoyl]-ethyl}-phenoxy)-malonic acid | Ligand Info | |||||
| Structure Description | DUAL-SITE POTENT, SELECTIVE PROTEIN TYROSINE PHOSPHATASE 1B INHIBITOR USING A LINKED FRAGMENT STRATEGY AND A MALONATE HEAD ON THE FIRST SITE | PDB:1PYN | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [19] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .941 or .9412 or .9413 or :3941;style chemicals stick;color identity;select .A:20 or .A:24 or .A:46 or .A:47 or .A:48 or .A:49 or .A:115 or .A:120 or .A:179 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:254 or .A:258 or .A:259 or .A:261 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR20
3.171
ARG24
2.862
TYR46
3.590
ARG47
3.333
ASP48
2.798
VAL49
4.049
GLU115
4.555
LYS120
4.778
TRP179
4.642
CYS215
3.519
SER216
2.790
|
|||||
| Ligand Name: 2-{4-[2-(S)-Allyloxycarbonylamino-3-{4-[(2-carboxy-phenyl)-oxalyl-amino]-phenyl}-propionylamino]-butoxy}-6-hydroxy-benzoic acid methyl ester | Ligand Info | |||||
| Structure Description | Non-carboxylic Acid-Containing Inhibitor of PTP1B Targeting the Second Phosphotyrosine Site | PDB:1PH0 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [20] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .418 or .4182 or .4183 or :3418;style chemicals stick;color identity;select .A:20 or .A:24 or .A:27 or .A:46 or .A:47 or .A:48 or .A:49 or .A:179 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:254 or .A:258 or .A:259 or .A:261 or .A:262 or .A:263 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR20
3.005
ARG24
2.973
ALA27
4.996
TYR46
3.513
ARG47
4.898
ASP48
2.623
VAL49
4.156
TRP179
3.857
GLY183
4.894
CYS215
3.215
SER216
3.202
ALA217
2.665
|
|||||
| Ligand Name: N-{(1s)-2-{4-[(5s)-1,1-Dioxido-3-Oxoisothiazolidin-5-Yl]phenyl}-1-[(4r)-4-(2-Phenylethyl)-4,5-Dihydro-1h-Imidazol-2-Yl]ethyl}-3-Fluorobenzenesulfonamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B IN COMPLEX WITH AN ISOTHIAZOLIDINONE-CONTAINING INHIBITOR | PDB:2VEX | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [15] |
| PDB Sequence |
MEKEFEQIDK
12 SGSWAAIYQD22 IRHEASDFPC32 RVAKLPKNKN42 RNRYRDVSPF52 DHSRIKLHQE 62 DNDYINASLI72 KMEEAQRSYI82 LTQGPLPNTC92 GHFWEMVWEQ102 KSRGVVMLNR 112 VMEKGSLKCA122 QYWPQKEEKE132 MIFEDTNLKL142 TLISEDIKSY152 YTVRQLELEN 162 LTTQETREIL172 HFHYTTWPDF182 GVPESPASFL192 NFLFKVRESG202 SLSPEHGPVV 212 VHCSAGIGRS222 GTFCLADTCL232 LLMDKRKDPS242 SVDIKKVLLE252 MRKFRMGLIQ 262 TADQLRFSYL272 AVIEGAKFIM282 GDSSVQDQWK292 ELSHEDLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IZ4 or .IZ42 or .IZ43 or :3IZ4;style chemicals stick;color identity;select .A:24 or .A:46 or .A:47 or .A:48 or .A:49 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:258 or .A:259 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{(1s)-2-{4-[(5s)-1,1-Dioxido-3-Oxoisothiazolidin-5-Yl]phenyl}-1-[4-(3-Phenylpropyl)-1h-Imidazol-2-Yl]ethyl}-3-Fluorobenzenesulfonamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B IN COMPLEX WITH AN ISOTHIAZOLIDINONE-CONTAINING INHIBITOR | PDB:2VEY | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [15] |
| PDB Sequence |
MEKEFEQIDK
12 SGSWAAIYQD22 IRHEASDFPC32 RVAKLPKNKN42 RNRYRDVSPF52 DHSRIKLHQE 62 DNDYINASLI72 KMEEAQRSYI82 LTQGPLPNTC92 GHFWEMVWEQ102 KSRGVVMLNR 112 VMEKGSLKCA122 QYWPQKEEKE132 MIFEDTNLKL142 TLISEDIKSY152 YTVRQLELEN 162 LTTQETREIL172 HFHYTTWPDF182 GVPESPASFL192 NFLFKVRESG202 SLSPEHGPVV 212 VHCSAGIGRS222 GTFCLADTCL232 LLMDKRKDPS242 SVDIKKVLLE252 MRKFRMGLIQ 262 TADQLRFSYL272 AVIEGAKFIM282 GDSSVQDQWK292 ELSHEDLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IZ5 or .IZ52 or .IZ53 or :3IZ5;style chemicals stick;color identity;select .A:24 or .A:46 or .A:47 or .A:48 or .A:49 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:258 or .A:259 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-methoxy-N-[(1R)-1-phenylethyl]acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000465a | PDB:5QDW | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JGJ or .JGJ2 or .JGJ3 or :3JGJ;style chemicals stick;color identity;select .A:105 or .A:146 or .A:147 or .A:148 or .A:150 or .A:155 or .A:156 or .A:157 or .A:170 or .A:172 or .A:174; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid | Ligand Info | |||||
| Structure Description | Crystal Structure PTP1B complex with aryl Seleninic acid | PDB:3D9C | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [21] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZYZ or .ZYZ2 or .ZYZ3 or :3ZYZ;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:262; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{4-[2-Acetylamino-3-(4-carboxymethoxy-3-hydroxy-phenyl)-propionylamino]-butoxy}-6-hydroxy-benzoic acid methyl ester | Ligand Info | |||||
| Structure Description | Monoacid-Based, Cell Permeable, Selective Inhibitors of Protein Tyrosine Phosphatase 1B | PDB:1QXK | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [22] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .429 or .4292 or .4293 or :3429;style chemicals stick;color identity;select .A:20 or .A:24 or .A:46 or .A:48 or .A:49 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:222 or .A:254 or .A:258 or .A:259 or .A:261 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-Carbamoyl-4-{[6-(difluoro-phosphono-methyl)-naphthalene-2-carbonyl]-amino}-butyric acid | Ligand Info | |||||
| Structure Description | HUMAN PTP1B CATALYTIC DOMAIN COMPLEXED WITH TPI | PDB:1BZC | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [23] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 DMRKFRMGLI 261 QTAEQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
|||||
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPI or .TPI2 or .TPI3 or :3TPI;style chemicals stick;color identity;select .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:262; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-[(4-{2-Acetylamino-2-[4-(1-carboxy-3-methylsulfanyl-propylcarbamoyl)-butylcarbamoyl]-ethyl}-2-ethyl-phenyl)-oxalyl-amino]-benzoic acid | Ligand Info | |||||
| Structure Description | POTENT, SELECTIVE INHIBITORS OF PROTEIN TYROSINE PHOSPHATASE 1B USING A SECOND PHOSPHOTYROSINE BINDING SITE, complexed with compound 19. | PDB:1NZ7 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [24] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGD
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .901 or .9012 or .9013 or :3901;style chemicals stick;color identity;select .A:24 or .A:27 or .A:28 or .A:29 or .A:46 or .A:47 or .A:48 or .A:49 or .A:52 or .A:120 or .A:179 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:258 or .A:259 or .A:262 or .A:263 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG24
2.834
ALA27
4.764
SER28
3.193
ASP29
3.620
TYR46
3.317
ARG47
4.060
ASP48
2.672
VAL49
4.059
PHE52
4.888
LYS120
3.790
TRP179
3.865
GLY183
4.726
|
|||||
| Ligand Name: 2-[(7-Hydroxy-naphthalen-1-YL)-oxalyl-amino]-benzoic acid | Ligand Info | |||||
| Structure Description | Oxalyl-aryl-Amino Benzoic acid Inhibitors of PTP1B, compound 8b | PDB:1ONZ | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [17] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGD
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .968 or .9682 or .9683 or :3968;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:115 or .A:116 or .A:120 or .A:179 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:263 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(Carboxycarbonyl)(1-naphthyl)amino]benzoic acid | Ligand Info | |||||
| Structure Description | Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 5 Using a Linked-Fragment Strategy | PDB:1NO6 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [25] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGD
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .794 or .7942 or .7943 or :3794;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:120 or .A:179 or .A:180 or .A:181 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:263 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{[4-(2-Acetylamino-2-pentylcarbamoyl-ethyl)-naphthalen-1-YL]-oxalyl-amino}-benzoic acid | Ligand Info | |||||
| Structure Description | Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 12 Using a Linked-Fragment Strategy | PDB:1NL9 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [25] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .989 or .9892 or .9893 or :3989;style chemicals stick;color identity;select .A:46 or .A:47 or .A:48 or .A:49 or .A:120 or .A:179 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:258 or .A:259 or .A:262 or .A:263 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-({5-[(N-Acetyl-3-{4-[(carboxycarbonyl)(2-carboxyphenyl)amino]-1-naphthyl}-L-alanyl)amino]pentyl}oxy)-2-naphthoic acid | Ligand Info | |||||
| Structure Description | Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 23 Using a Linked-Fragment Strategy | PDB:1NNY | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [25] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .515 or .5152 or .5153 or :3515;style chemicals stick;color identity;select .A:20 or .A:24 or .A:27 or .A:28 or .A:29 or .A:46 or .A:47 or .A:48 or .A:49 or .A:115 or .A:120 or .A:179 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:254 or .A:258 or .A:259 or .A:261 or .A:262 or .A:263 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR20
3.403
ARG24
3.035
ALA27
4.139
SER28
3.512
ASP29
3.843
TYR46
3.387
ARG47
4.964
ASP48
2.637
VAL49
3.873
GLU115
4.874
LYS120
3.869
TRP179
3.710
GLY183
4.940
CYS215
3.273
|
|||||
| Ligand Name: 4-[3-(Dibenzylamino)phenyl]-2,4-dioxobutanoic acid | Ligand Info | |||||
| Structure Description | Crystal structure PTP1B complex with small molecule inhibitor LZP-25 | PDB:3EB1 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [16] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LZQ or .LZQ2 or .LZQ3 or :3LZQ;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 5-(4-Methoxybiphenyl-3-YL)-1,2,5-thiadiazolidin-3-one 1,1-dioxide | Ligand Info | |||||
| Structure Description | Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors | PDB:2BGD | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PCRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 NDYINASLIK73 MEEAQRSYIL83 TQGPLPNTCG93 HFWEMVWEQK103 SRGVVMLNRV 113 MEKGSLKCAQ123 YWPQKEEKEM133 IFEDTNLKLT143 LISEDIKSYY153 TVRQLELENL 163 TTQETREILH173 FHYTTWPDFG183 VPESPASFLN193 FLFKVRESGS203 LSPEHGPVVV 213 HCSAGIGRSG223 TFCLADTCLL233 LMDKRKDPSS243 VDIKKVLLEM253 RKFRMGLIQT 263 ADQLRFSYLA273 VIEGAKFIMG283 DSSVQDQWKE293 LSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T1D or .T1D2 or .T1D3 or :3T1D;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:115 or .A:120 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1s)-2-{4-[(5s)-1,1-Dioxido-3-Oxoisothiazolidin-5-Yl]phenyl}-1-(4-Phenyl-1h-Imidazol-2-Yl)ethyl]-3-(Trifluoromethyl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of protein tyrosine phosphatase 1B in complex with an isothiazolidinone-containing inhibitor | PDB:2VEU | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [15] |
| PDB Sequence |
MEKEFEQIDK
12 SGSWAAIYQD22 IRHEASDFPC32 RVAKLPKNKN42 RNRYRDVSPF52 DHSRIKLHQE 62 DNDYINASLI72 KMEEAQRSYI82 LTQGPLPNTC92 GHFWEMVWEQ102 KSRGVVMLNR 112 VMEKGSLKCA122 QYWPQKEEKE132 MIFEDTNLKL142 TLISEDIKSY152 YTVRQLELEN 162 LTTQETREIL172 HFHYTTWPDF182 GVPESPASFL192 NFLFKVRESG202 SLSPEHGPVV 212 VHCSAGIGRS222 GTFCLADTCL232 LLMDKRKDPS242 SVDIKKVLLE252 MRKFRMGLIQ 262 TADQLRFSYL272 AVIEGAKFIM282 GDSSVQDQWK292 ELSHEDL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IZ1 or .IZ12 or .IZ13 or :3IZ1;style chemicals stick;color identity;select .A:46 or .A:47 or .A:48 or .A:49 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-(3-{3-[3-Hydroxy-2-(methoxycarbonyl)phenoxy]propenyl}phenyl)-4-(hydroxymethyl)isoxazole-3-carboxylic acid | Ligand Info | |||||
| Structure Description | PTP1B complexed with Isoxazole Carboxylic Acid | PDB:1XBO | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [26] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHEDLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IX1 or .IX12 or .IX13 or :3IX1;style chemicals stick;color identity;select .A:20 or .A:24 or .A:27 or .A:46 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:254 or .A:258 or .A:259 or .A:261 or .A:262; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR20
3.462
ARG24
3.313
ALA27
4.701
TYR46
3.573
ASP48
3.341
VAL49
3.401
LYS120
4.176
ASP181
3.329
PHE182
3.638
CYS215
3.427
SER216
2.714
|
|||||
| Ligand Name: 7-(1,1-Dioxo-1H-benzo[D]isothiazol-3-yloxymethyl)-2-(oxalyl-amino)-4,7-dihydro-5H-thieno[2,3-C]pyran-3-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of PTP1B complexed with 7-(1,1-Dioxo-1H-benzo[d]isothiazol-3-yloxymethyl)-2-(oxalyl-amino)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid | PDB:1L8G | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [27] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKT151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 DMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DBD or .DBD2 or .DBD3 or :3DBD;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:258 or .A:259 or .A:262; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid | Ligand Info | |||||
| Structure Description | A Highly Efficient Approach to a Selective and Cell Active PTP1B inhibitors | PDB:1Q1M | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [28] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHEDLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .234 or .2342 or .2343 or :3234;style chemicals stick;color identity;select .A:20 or .A:24 or .A:27 or .A:46 or .A:48 or .A:49 or .A:115 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:254 or .A:258 or .A:259 or .A:260 or .A:261 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR20
3.111
ARG24
3.102
ALA27
4.913
TYR46
3.534
ASP48
3.371
VAL49
3.419
GLU115
4.830
ASP181
3.690
PHE182
3.492
CYS215
3.374
SER216
3.468
|
|||||
| Ligand Name: 2-[4-(1H-Pyrazol-3-Yl)Phenoxy]Pyrimidine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000074a | PDB:5QDM | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | Yes | [13] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AW7 or .AW72 or .AW73 or :3AW7;style chemicals stick;color identity;select .A:89 or .A:92 or .A:113 or .A:119 or .A:121 or .A:122 or .A:123 or .A:124 or .A:133 or .A:134 or .A:135; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4-{(2S,4E)-2-(1H-1,2,3-Benzotriazol-1-YL)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-enyl}phenyl)(difluoro)methylphosphonic acid | Ligand Info | |||||
| Structure Description | The structure of phosphotyrosine phosphatase 1B in complex with compound 2 | PDB:2FJM | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [29] |
| PDB Sequence |
KLEFMEMEKE
506 FEQIDKSGSW516 AAIYQDIRHE526 ASDFPCRVAK536 LPKNKNRNRY546 RDVSPFDHSR 556 IKLHQEDNDY566 INASLIKMEE576 AQRSYILTQG586 PLPNTCGHFW596 EMVWEQKSRG 606 VVMLNRVMEK620 CAQYWPQKEE630 KEMIFEDTNL640 KLTLISEDIK650 SYYTVRQLEL 660 ENLTTQETRE670 ILHFHYTTWP680 DFGVPESPAS690 FLNFLFKVRE700 SGSLSPEHGP 710 VVVHCSAGIG720 RSGTFCLADT730 CLLLMDKRKD740 PSSVDIKKVL750 LEMRKFRMGL 760 IQTADQLRFS770 YLAVIEGAKF780 IMGDS
|
|||||
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .073 or .0732 or .0733 or :3073;style chemicals stick;color identity;select .A:546 or .A:547 or .A:548 or .A:549 or .A:681 or .A:682 or .A:715 or .A:716 or .A:717 or .A:718 or .A:719 or .A:720 or .A:721 or .A:722 or .A:758 or .A:759 or .A:762; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: {4-[(2S,4E)-2-(1,3-Benzothiazol-2-YL)-2-(1H-1,2,3-benzotriazol-1-YL)-5-phenylpent-4-enyl]phenyl}(difluoro)methylphosphonic acid | Ligand Info | |||||
| Structure Description | THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 4 | PDB:1Q6N | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [30] |
| PDB Sequence |
KLEFMEMEKE
506 FEQIDKSGSW516 AAIYQDIRHE526 ASDFPCRVAK536 LPKNKNRNRY546 RDVSPFDHSR 556 IKLHQEDNDY566 INASLIKMEE576 AQRSYILTQG586 PLPNTCGHFW596 EMVWEQKSRG 606 VVMLNRVMEK616 GSLKCAQYWP626 QKEEKEMIFE636 DTNLKLTLIS646 EDIKSYYTVR 656 QLELENLTTQ666 ETREILHFHY676 TTWPDFGVPE686 SPASFLNFLF696 KVRESGSLSP 706 EHGPVVVHCS716 AGIGRSGTFC726 LADTCLLLMD736 KRKDPSSVDI746 KKVLLEMRKF 756 RMGLIQTADQ766 LRFSYLAVIE776 GAKFIMGDS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P90 or .P902 or .P903 or :3P90;style chemicals stick;color identity;select .A:546 or .A:547 or .A:548 or .A:549 or .A:618 or .A:619 or .A:681 or .A:682 or .A:715 or .A:716 or .A:717 or .A:718 or .A:719 or .A:720 or .A:721 or .A:722 or .A:758 or .A:759 or .A:762; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-[4-((2R)-2-(1H-1,2,3-Benzotriazol-1-YL)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl)phenyl]-2-methylquinolin-8-ylphosphonic acid | Ligand Info | |||||
| Structure Description | THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 9 | PDB:1Q6S | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [30] |
| PDB Sequence |
KLEFMEMEKE
506 FEQIDKSGSW516 AAIYQDIRHE526 ASDFPCRVAK536 LPKNKNRNRY546 RDVSPFDHSR 556 IKLHQEDNDY566 INASLIKMEE576 AQRSYILTQG586 PLPNTCGHFW596 EMVWEQKSRG 606 VVMLNRVMEK616 GSLKCAQYWP626 QKEEKEMIFE636 DTNLKLTLIS646 EDIKSYYTVR 656 QLELENLTTQ666 ETREILHFHY676 TTWPDFGVPE686 SPASFLNFLF696 KVRESGSLSP 706 EHGPVVVHCS716 AGIGRSGTFC726 LADTCLLLMD736 KRKDPSSVDI746 KKVLLEMRKF 756 RMGLIQTADQ766 LRFSYLAVIE776 GAKFIMGDS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .214 or .2142 or .2143 or :3214;style chemicals stick;color identity;select .A:524 or .A:527 or .A:528 or .A:529 or .A:546 or .A:547 or .A:548 or .A:549 or .A:552 or .A:620 or .A:681 or .A:682 or .A:715 or .A:716 or .A:717 or .A:718 or .A:719 or .A:720 or .A:721 or .A:722 or .A:754 or .A:758 or .A:759 or .A:762; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG524
2.713
ALA527
4.097
SER528
3.559
ASP529
3.560
TYR546
3.273
ARG547
3.221
ASP548
3.115
VAL549
3.700
PHE552
4.853
LYS620
4.867
ASP681
3.449
PHE682
3.526
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| Ligand Name: [4-(2-(1H-1,2,3-Benzotriazol-1-YL)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl)phenyl](difluoro)methylphosphonic acid | Ligand Info | |||||
| Structure Description | THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 2 | PDB:1Q6J | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [30] |
| PDB Sequence |
KLEFMEMEKE
6 FEQIDKSGSW16 AAIYQDIRHE26 ASDFPCRVAK36 LPKNKNRNRY46 RDVSPFDHSR 56 IKLHQEDNDY66 INASLIKMEE76 AQRSYILTQG86 PLPNTCGHFW96 EMVWEQKSRG 106 VVMLNRVMEK116 GSLKCAQYWP126 QKEEKEMIFE136 DTNLKLTLIS146 EDIKSYYTVR 156 QLELENLTTQ166 ETREILHFHY176 TTWPDFGVPE186 SPASFLNFLF196 KVRESGSLSP 206 EHGPVVVHCS216 AGIGRSGTFC226 LADTCLLLMD236 KRKDPSSVDI246 KKVLLEMRKF 256 RMGLIQTADQ266 LRFSYLAVIE276 GAKFIMGDS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .335 or .3352 or .3353 or :3335;style chemicals stick;color identity;select .A:24 or .A:46 or .A:47 or .A:48 or .A:49 or .A:118 or .A:119 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:258 or .A:259 or .A:262; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: {[2-(1H-1,2,3-Benzotriazol-1-YL)-2-(3,4-difluorophenyl)propane-1,3-diyl]bis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid) | Ligand Info | |||||
| Structure Description | THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 3 | PDB:1Q6M | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [30] |
| PDB Sequence |
KLEFMEMEKE
6 FEQIDKSGSW16 AAIYQDIRHE26 ASDFPCRVAK36 LPKNKNRNRY46 RDVSPFDHSR 56 IKLHQEDNDY66 INASLIKMEE76 AQRSYILTQG86 PLPNTCGHFW96 EMVWEQKSRG 106 VVMLNRVMEK116 GSLKCAQYWP126 QKEEKEMIFE136 DTNLKLTLIS146 EDIKSYYTVR 156 QLELENLTTQ166 ETREILHFHY176 TTWPDFGVPE186 SPASFLNFLF196 KVRESGSLSP 206 EHGPVVVHCS216 AGIGRSGTFC226 LADTCLLLMD236 KRKDPSSVDI246 KKVLLEMRKF 256 RMGLIQTADQ266 LRFSYLAVIE276 GAKFIMGDS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P27 or .P272 or .P273 or :3P27;style chemicals stick;color identity;select .A:24 or .A:46 or .A:47 or .A:48 or .A:49 or .A:118 or .A:119 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:258 or .A:259 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG24
3.925
TYR46
3.360
ARG47
3.526
ASP48
3.116
VAL49
3.690
SER118
3.149
LEU119
3.548
ASP181
3.640
PHE182
3.420
CYS215
3.360
SER216
2.993
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| Ligand Name: 4'-((2S)-2-(1H-1,2,3-Benzotriazol-1-YL)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl)-1,1'-biphenyl-3-ylphosphonic acid | Ligand Info | |||||
| Structure Description | THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 6 | PDB:1Q6P | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [30] |
| PDB Sequence |
KLEFMEMEKE
506 FEQIDKSGSW516 AAIYQDIRHE526 ASDFPCRVAK536 LPKNKNRNRY546 RDVSPFDHSR 556 IKLHQEDNDY566 INASLIKMEE576 AQRSYILTQG586 PLPNTCGHFW596 EMVWEQKSRG 606 VVMLNRVMEK616 GSLKCAQYWP626 QKEEKEMIFE636 DTNLKLTLIS646 EDIKSYYTVR 656 QLELENLTTQ666 ETREILHFHY676 TTWPDFGVPE686 SPASFLNFLF696 KVRESGSLSP 706 EHGPVVVHCS716 AGIGRSGTFC726 LADTCLLLMD736 KRKDPSSVDI746 KKVLLEMRKF 756 RMGLIQTADQ766 LRFSYLAVIE776 GAKFIMG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .213 or .2132 or .2133 or :3213;style chemicals stick;color identity;select .A:546 or .A:547 or .A:548 or .A:549 or .A:620 or .A:681 or .A:682 or .A:715 or .A:716 or .A:717 or .A:718 or .A:719 or .A:720 or .A:721 or .A:722 or .A:758 or .A:759 or .A:762; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-[4-((2S)-2-(1H-1,2,3-Benzotriazol-1-YL)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl)phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-ylphosphonic acid | Ligand Info | |||||
| Structure Description | THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 11 | PDB:1Q6T | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [30] |
| PDB Sequence |
KLEFMEMEKE
506 FEQIDKSGSW516 AAIYQDIRHE526 ASDFPCRVAK536 LPKNKNRNRY546 RDVSPFDHSR 556 IKLHQEDNDY566 INASLIKMEE576 AQRSYILTQG586 PLPNTCGHFW596 EMVWEQKSRG 606 VVMLNRVMEK616 GSLKCAQYWP626 QKEEKEMIFE636 DTNLKLTLIS646 EDIKSYYTVR 656 QLELENLTTQ666 ETREILHFHY676 TTWPDFGVPE686 SPASFLNFLF696 KVRESGSLSP 706 EHGPVVVHCS716 AGIGRSGTFC726 LADTCLLLMD736 KRKDPSSVDI746 KKVLLEMRKF 756 RMGLIQTADQ766 LRFSYLAVIE776 GAKFIMGDS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .600 or .6002 or .6003 or :3600;style chemicals stick;color identity;select .A:524 or .A:527 or .A:528 or .A:529 or .A:530 or .A:546 or .A:547 or .A:548 or .A:549 or .A:552 or .A:620 or .A:681 or .A:682 or .A:715 or .A:716 or .A:717 or .A:718 or .A:719 or .A:720 or .A:721 or .A:722 or .A:754 or .A:758 or .A:759 or .A:762; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG524
2.738
ALA527
4.962
SER528
3.399
ASP529
3.219
PHE530
4.586
TYR546
3.267
ARG547
3.242
ASP548
3.066
VAL549
3.864
PHE552
3.616
LYS620
3.718
ASP681
3.364
PHE682
3.401
|
|||||
| Ligand Name: 3-Bromo-4-[difluoro(Phosphono)methyl]-N-Methyl-Nalpha-(Methylsulfonyl)-L-Phenylalaninamide | Ligand Info | |||||
| Structure Description | Structure of protein tyrosine phosphatase 1B complexed with inhibitor (PTP1B:CPT157633) | PDB:4Y14 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [31] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRSVD245 IKKVLLEMRK255 FRMGLIQTAD 265 QLRFSYLAVI275 EGAKFIMGDS285 SVQDQWKELS295 HED
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C0A or .C0A2 or .C0A3 or :3C0A;style chemicals stick;color identity;select .A:46 or .A:47 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:262; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{[4-(1,1-Dioxido-3-oxo-2,3-dihydroisothiazol-5-YL)phenyl]acetyl}-L-phenylalanyl-4-(1,1-dioxido-3-oxo-2,3-dihydroisothiazol-5-YL)-L-phenylalaninamide | Ligand Info | |||||
| Structure Description | Structural Basis for Inhibition of Protein Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics | PDB:2CMB | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [5] |
| PDB Sequence |
MHHHHHHEME
4 KEFEQIDKSG14 SWAAIYQDIR24 HEASDFPCRV34 AKLPKNKNRN44 RYRDVSPFDH 54 SRIKLHQEDN64 DYINASLIKM74 EEAQRSYILT84 QGPLPNTCGH94 FWEMVWEQKS 104 RGVVMLNRVM114 EKGSLKCAQY124 WPQKEEKEMI134 FEDTNLKLTL144 ISEDIKSYYT 154 VRQLELENLT164 TQETREILHF174 HYTTWPDFGV184 PESPASFLNF194 LFKVRESGSL 204 SPEHGPVVVH214 CSAGIGRSGT224 FCLADTCLLL234 MDKRKDPSSV244 DIKKVLLEMR 254 KFRMGLIQTA264 DQLRFSYLAV274 IEGAKFI
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F17 or .F172 or .F173 or :3F17;style chemicals stick;color identity;select .A:41 or .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-({4-[difluoro(Phosphono)methyl]phenyl}acetyl)-L-Phenylalanyl-4-[difluoro(Phosphono)methyl]-L-Phenylalaninamide | Ligand Info | |||||
| Structure Description | Structural Insights into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B | PDB:2CNE | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [14] |
| PDB Sequence |
MHHHHHHEME
4 KEFEQIDKSG14 SWAAIYQDIR24 HEASDFPCRV34 AKLPKNKNRN44 RYRDVSPFDH 54 SRIKLHQEDN64 DYINASLIKM74 EEAQRSYILT84 QGPLPNTCGH94 FWEMVWEQKS 104 RGVVMLNRVM114 EKGSLKCAQY124 WPQKEEKEMI134 FEDTNLKLTL144 ISEDIKSYYT 154 VRQLELENLT164 TQETREILHF174 HYTTWPDFGV184 PESPASFLNF194 LFKVRESGSL 204 SPEHGPVVVH214 CSAGIGRSGT224 FCLADTCLLL234 MDKRKDPSSV244 DIKKVLLEMR 254 KFRMGLIQTA264 DQLRFSYLAV274 IEGAKFI
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DFJ or .DFJ2 or .DFJ3 or :3DFJ;style chemicals stick;color identity;select .A:41 or .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-Acetyl-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide | Ligand Info | |||||
| Structure Description | Structural Basis for Inhibition of Protein Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics | PDB:2CMC | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [5] |
| PDB Sequence |
HHHHHHEMEK
5 EFEQIDKSGS15 WAAIYQDIRH25 EASDFPCRVA35 KLPKNKNRNR45 YRDVSPFDHS 55 RIKLHQEDND65 YINASLIKME75 EAQRSYILTQ85 GPLPNTCGHF95 WEMVWEQKSR 105 GVVMLNRVME115 KGSLKCAQYW125 PQKEEKEMIF135 EDTNLKLTLI145 SEDIKSYYTV 155 RQLELENLTT165 QETREILHFH175 YTTWPDFGVP185 ESPASFLNFL195 FKVRESGSLS 205 PEHGPVVVHC215 SAGIGRSGTF225 CLADTCLLLM235 DKRKDPSSVD245 IKKVLLEMRK 255 FRMGLIQTAD265 QLRFSYLAVI275 EGAKFI
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DFM or .DFM2 or .DFM3 or :3DFM;style chemicals stick;color identity;select .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:262; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(Carboxymethoxy)thieno[2,3-B]pyridine-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of PTP1B with Bicyclic Thiophene inhibitor | PDB:2AZR | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [32] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .982 or .9822 or .9823 or :3982;style chemicals stick;color identity;select .A:46 or .A:49 or .A:115 or .A:120 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of PTP1B with Monocyclic Thiophene Inhibitor | PDB:2HB1 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [33] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .512 or .5122 or .5123 or :3512;style chemicals stick;color identity;select .A:46 or .A:49 or .A:115 or .A:120 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Bromo-3-(Carboxymethoxy)-5-[3-(Cyclohexylamino)phenyl]thiophene-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of ptp1b-inhibitor complex | PDB:2QBS | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [34] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .024 or .0242 or .0243 or :3024;style chemicals stick;color identity;select .A:24 or .A:46 or .A:48 or .A:49 or .A:115 or .A:120 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:258 or .A:259 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Bromo-3-(Carboxymethoxy)-5-{3-[(3,3,5,5-Tetramethylcyclohexyl)amino]phenyl}thiophene-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of ptp1b-inhibitor complex | PDB:2QBQ | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [34] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4B3 or .4B32 or .4B33 or :34B3;style chemicals stick;color identity;select .A:24 or .A:46 or .A:48 or .A:49 or .A:115 or .A:120 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:258 or .A:259 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Bromo-3-(Carboxymethoxy)-5-{3-[cyclohexyl(Methylcarbamoyl)amino]phenyl}thiophene-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of PTP1B-inhibitor complex | PDB:2ZMM | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [35] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .35B or .35B2 or .35B3 or :335B;style chemicals stick;color identity;select .A:24 or .A:46 or .A:48 or .A:49 or .A:115 or .A:120 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:258 or .A:259 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Bromo-3-(Carboxymethoxy)-5-{3-[cyclohexyl(Phenylcarbonyl)amino]phenyl}thiophene-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURES OF PTP1B-Inhibitor Complexes | PDB:2ZN7 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [35] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .410 or .4102 or .4103 or :3410;style chemicals stick;color identity;select .A:24 or .A:46 or .A:48 or .A:49 or .A:115 or .A:120 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:258 or .A:259 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-(4-Chloro-5-Phenyl-3-Thienyl)-1,2,5-Thiadiazolidin-3-One 1,1-Dioxide | Ligand Info | |||||
| Structure Description | Crystal Structure of PTP1B-inhibitor Complex | PDB:2NTA | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [36] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 DMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .521 or .5212 or .5213 or :3521;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-{[1-(Benzylsulfonyl)piperidin-4-YL]amino}-3-(carboxymethoxy)thieno[3,2-B][1]benzothiophene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of PTP1B with Tricyclic Thiophene inhibitor. | PDB:2B07 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [32] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .598 or .5982 or .5983 or :3598;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:115 or .A:120 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:254 or .A:258 or .A:259 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: {[5-(3-{[1-(Benzylsulfonyl)piperidin-4-Yl]amino}phenyl)-4-Bromo-2-(2h-Tetrazol-5-Yl)-3-Thienyl]oxy}acetic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of PTP1B-inhibitor complex | PDB:2NT7 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [36] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 DMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .902 or .9022 or .9023 or :3902;style chemicals stick;color identity;select .A:24 or .A:27 or .A:28 or .A:29 or .A:46 or .A:48 or .A:49 or .A:52 or .A:115 or .A:120 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:254 or .A:258 or .A:259 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG24
3.541
ALA27
3.372
SER28
2.962
ASP29
3.732
TYR46
3.226
ASP48
3.876
VAL49
3.615
PHE52
4.767
GLU115
3.674
LYS120
2.882
PRO180
4.744
ASP181
3.555
PHE182
2.842
|
|||||
| Ligand Name: 4-Bromo-3-(carboxymethoxy)-5-phenylthiophene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of PTP1B with a monocyclic thiophene inhibitor | PDB:2H4K | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [33] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .509 or .5092 or .5093 or :3509;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:115 or .A:120 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[3-(Benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of ptp1b-inhibitor complex | PDB:2QBR | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [34] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHEDL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .910 or .9102 or .9103 or :3910;style chemicals stick;color identity;select .A:24 or .A:46 or .A:48 or .A:49 or .A:115 or .A:120 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:258 or .A:259 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of PTP1B with monocyclic thiophene inhibitor | PDB:2H4G | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [33] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .694 or .6942 or .6943 or :3694;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:115 or .A:120 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-(3-{[1-(Benzylsulfonyl)piperidin-4-Yl]amino}phenyl)-4-Bromo-3-(Carboxymethoxy)thiophene-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of ptp1b-inhibitor complex | PDB:2QBP | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [34] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .527 or .5272 or .5273 or :3527;style chemicals stick;color identity;select .A:24 or .A:27 or .A:28 or .A:29 or .A:46 or .A:48 or .A:49 or .A:52 or .A:115 or .A:120 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:254 or .A:258 or .A:259 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG24
3.712
ALA27
3.890
SER28
3.006
ASP29
3.553
TYR46
3.184
ASP48
3.866
VAL49
3.577
PHE52
4.641
GLU115
4.117
LYS120
3.083
PRO180
4.848
ASP181
3.926
PHE182
3.025
|
|||||
| Ligand Name: 3-[3-(3(S)-Methylcarbamoyl-7-sulfoamino-3,4,-dihydro-1H-isoquinolin-2-YL)-3-oxo-propyl]-benzoic acid | Ligand Info | |||||
| Structure Description | Protein tyrosine phosphatase 1B with sulfamic acid inhibitors | PDB:2F71 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [8] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UN7 or .UN72 or .UN73 or :3UN7;style chemicals stick;color identity;select .A:20 or .A:24 or .A:46 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:254 or .A:258 or .A:259 or .A:261 or .A:262; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3R)-Methylcarbamoyl-7-sulfoamino-3,4-dihydro-1H-isoquinoline-2-carboxylic acid benzyl ester | Ligand Info | |||||
| Structure Description | Protein tyrosine phosphatase 1B with sulfamic acid inhibitors | PDB:2F6V | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [8] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SK2 or .SK22 or .SK23 or :3SK2;style chemicals stick;color identity;select .A:24 or .A:46 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:258 or .A:259 or .A:262; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3(S)-Methylcarbamoyl-7-sulfoamino-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester | Ligand Info | |||||
| Structure Description | Protein tyrosine phosphatase 1B with sulfamic acid inhibitors | PDB:2F6T | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [8] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1C2 or .1C22 or .1C23 or :31C2;style chemicals stick;color identity;select .A:24 or .A:46 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:258 or .A:259 or .A:262; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: {3(S)-Methylcarbamoyl-2-[3-(3-sulfoamino-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinolin-7-YL}-sulfamic acid | Ligand Info | |||||
| Structure Description | Protein tyrosine phosphatase 1B with sulfamic acid inhibitors | PDB:2F6Z | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [8] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UN5 or .UN52 or .UN53 or :3UN5;style chemicals stick;color identity;select .A:20 or .A:24 or .A:46 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:254 or .A:258 or .A:259 or .A:260 or .A:261 or .A:262; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR20
3.348
ARG24
2.749
TYR46
3.502
ASP48
3.525
VAL49
3.750
LYS120
4.356
ASP181
2.797
PHE182
3.357
CYS215
3.373
SER216
2.990
ALA217
2.970
|
|||||
| Ligand Name: 2-{4-[(2S)-2-[({[(1S)-1-Carboxy-2-phenylethyl]amino}carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid | Ligand Info | |||||
| Structure Description | HUMAN PTP1B CATALYTIC DOMAIN COMPLEXED WITH PNU177496 | PDB:1G7F | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [37] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 DMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .INZ or .INZ2 or .INZ3 or :3INZ;style chemicals stick;color identity;select .A:24 or .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:115 or .A:120 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:259 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(3,5-Dibromo-4-hydroxy-benzoyl)-2-ethyl-benzofuran-6-sulfonic acid (4-sulfamoyl-phenyl)-amide | Ligand Info | |||||
| Structure Description | Allosteric Inhibition of Protein Tyrosine Phosphatase 1B | PDB:1T49 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PCRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TCGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .892 or .8922 or .8923 or :3892;style chemicals stick;color identity;select .A:187 or .A:188 or .A:189 or .A:192 or .A:193 or .A:196 or .A:197 or .A:200 or .A:276 or .A:277 or .A:279 or .A:280 or .A:281 or .A:282; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-(Oxalyl-amino)-4,7-dihydro-5H-thieno[2,3-C]pyran-3-carboxylic acid | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH 2-(OXALYL-AMINO-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID | PDB:1C87 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [38] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKT151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 DMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OPA or .OPA2 or .OPA3 or :3OPA;style chemicals stick;color identity;select .A:46 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:262; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (3-{[3-(3-Sulfoamino-phenyl)-propionylamino]-methyl}-phenyl)-sulfamic acid | Ligand Info | |||||
| Structure Description | Protein tyrosine phosphatase 1B with sulfamic acid inhibitors | PDB:2F70 | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [8] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UN6 or .UN62 or .UN63 or :3UN6;style chemicals stick;color identity;select .A:20 or .A:24 or .A:27 or .A:46 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:254 or .A:258 or .A:259 or .A:261 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR20
3.560
ARG24
2.802
ALA27
4.662
TYR46
3.313
ASP48
3.237
VAL49
3.577
LYS120
4.232
ASP181
2.902
PHE182
3.476
CYS215
3.358
SER216
2.927
|
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| Ligand Name: 2-(Oxalyl-amino)-4,7-dihydro-5h-thieno[2,3-c]thiopyran-3-carboxylic acid | Ligand Info | |||||
| Structure Description | RESIDUE 259 IS A KEY DETERMINANT OF SUBSTRATE SPECIFICITY OF PROTEIN-TYROSINE PHOSPHATASE 1B AND ALPHA | PDB:1GFY | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | Yes | [39] |
| PDB Sequence |
MEKEFEQIDK
12 SGSWAAIYQD22 IRHEASDFPC32 RVAKLPKNKN42 RNRYVNVSPF52 DHSRIKLHQE 62 DNDYINASLI72 KMEEAQRSYI82 LTQGPLPNTC92 GHFWEMVWEQ102 KSRGVVMLNR 112 VMEKGSLKCA122 QYWPQKEEKE132 MIFEDTNLKL142 TLISEDIKTY152 YTVRQLELEN 162 LTTQETREIL172 HFHYTTWPDF182 GVPESPASFL192 NFLFKVRESG202 SLSPEHGPVV 212 VHCSAGIGRS222 GTFCLADTCL232 LLMDKRKDPS242 SVDIKKVLLD252 MRKFRCQLIQ 262 TADQLRFSYL272 AVIEGAKFIM282 GDSSVQDQWK292 ELSHED
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .COL or .COL2 or .COL3 or :3COL;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3(R)-Methylcarbamoyl-7-sulfoamino-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester | Ligand Info | |||||
| Structure Description | Protein tyrosine phosphatase 1B with sulfamic acid inhibitors | PDB:2F6Y | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [8] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ENT or .ENT2 or .ENT3 or :3ENT;style chemicals stick;color identity;select .A:45 or .A:46 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(Carboxymethoxy)-5-[(2S)-2-({(2S)-2-[(3-carboxypropanoyl)amino]-3-phenylpropanoyl}amino)-3-oxo-3-(pentylamino)propyl]benzoic acid | Ligand Info | |||||
| Structure Description | HUMAN PTP1B CATALYTIC DOMAIN COMPLEXES WITH PNU179326 | PDB:1G7G | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [37] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .INX or .INX2 or .INX3 or :3INX;style chemicals stick;color identity;select .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:115 or .A:120 or .A:180 or .A:181 or .A:182 or .A:183 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:258 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(4-{4-[4-(Difluoro-phosphono-methyl)-phenyl]-butyl}-phenyl)-difluoro-methyl]-phosphonic acid | Ligand Info | |||||
| Structure Description | Human Tyrosine Phosphatase 1B Complexed with an Inhibitor | PDB:1KAV | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [40] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FEP or .FEP2 or .FEP3 or :3FEP;style chemicals stick;color identity;select .A:46 or .A:47 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: {[7-(Difluoro-phosphono-methyl)-naphthalen-2-YL]-difluoro-methyl}-phosphonic acid | Ligand Info | |||||
| Structure Description | Human Tyrosine Phosphatase 1B Complexed with an Inhibitor | PDB:1KAK | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [40] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FNP or .FNP2 or .FNP3 or :3FNP;style chemicals stick;color identity;select .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:262; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: BrAc-bAla-D-Ser-Unk | Ligand Info | |||||
| Structure Description | Ptp1B R47C Modified at C47 with N-[4-(2-{2-[3-(2-Bromo-acetylamino)-propionylamino]-3-hydroxy-propionylamino}-ethyl)-phenyl]-oxalamic acid | PDB:1NWE | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [9] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 SRVAKLPKNK41 NRNRYCDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 VGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FG1 or .FG12 or .FG13 or :3FG1;style chemicals stick;color identity;select .A:46 or .A:47 or .A:48 or .A:49 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:262 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-(Difluoro-phosphono-methyl)-naphthalene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Human ptp1b complexed with tpicooh | PDB:1BZJ | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [23] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PIC or .PIC2 or .PIC3 or :3PIC;style chemicals stick;color identity;select .A:46 or .A:47 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:262 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-Benzoyl-L-glutamyl-[4-phosphono(difluoromethyl)]-L-phenylalanine-[4-phosphono(difluoro-methyl)]-L-phenylalanineamide | Ligand Info | |||||
| Structure Description | Structure of PTP1b in Complex with a Peptidic Bisphosphonate Inhibitor | PDB:1LQF | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [41] |
| PDB Sequence |
KLEFMEMEKE
506 FEQIDKSGSW516 AAIYQDIRHE526 ASDFPCRVAK536 LPKNKNRNRY546 RDVSPFDHSR 556 IKLHQEDNDY566 INASLIKMEE576 AQRSYILTQG586 PLPNTCGHFW596 EMVWEQKSRG 606 VVMLNRVMEK616 GSLKCAQYWP626 QKEEKEMIFE636 DTNLKLTLIS646 EDIKSYYTVR 656 QLELENLTTQ666 ETREILHFHY676 TTWPDFGVPE686 SPASFLNFLF696 KVRESGSLSP 706 EHGPVVVHCS716 AGIGRSGTFC726 LADTCLLLMD736 KRKDPSSVDI746 KKVLLEMRKF 756 RMGLIQTADQ766 LRFSYLAVIE776 GAKFIMG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BGD or .BGD2 or .BGD3 or :3BGD;style chemicals stick;color identity;select .A:545 or .A:546 or .A:547 or .A:548 or .A:549 or .A:618 or .A:619 or .A:620 or .A:681 or .A:682 or .A:715 or .A:716 or .A:717 or .A:718 or .A:719 or .A:720 or .A:721 or .A:762 or .A:766; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid | Ligand Info | |||||
| Structure Description | PTP1B in complex with a phosphonic acid inhibitor | PDB:3CWE | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [42] |
| PDB Sequence |
AADKLEFMEM
503 EKEFEQIDKS513 GSWAAIYQDI523 RHEASDFPCR533 VAKLPKNKNR543 NRYRDVSPFD 553 HSRIKLHQED563 NDYINASLIK573 MEEAQRSYIL583 TQGPLPNTCG593 HFWEMVWEQK 603 SRGVVMLNRV613 MKCAQYWPQK628 EEKEMIFEDT638 NLKLTLISED648 IKSYYTVRQL 658 ELENLTTQET668 REILHFHYTT678 WPDFGVPESP688 ASFLNFLFKV698 RESGSLSPEH 708 GPVVVHCSAG718 IGRSGTFCLA728 DTCLLLMDKR738 KDPSSVDIKK748 VLLEMRKFRM 758 GLIQTADQLR768 FSYLAVIEGA778 KFIMG
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .825 or .8252 or .8253 or :3825;style chemicals stick;color identity;select .A:546 or .A:548 or .A:549 or .A:681 or .A:682 or .A:715 or .A:716 or .A:717 or .A:718 or .A:719 or .A:720 or .A:721 or .A:722 or .A:762; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(Oxalyl-amino)-4,5,6,7-tetrahydro-thieno[2,3-C]pyridine-3-carboxylic acid | Ligand Info | |||||
| Structure Description | PTP1B 1-284 F225Y-R199N in complex with TCS401 | PDB:7MNA | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | Yes | [43] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVNES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTYCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OTA or .OTA2 or .OTA3 or :3OTA;style chemicals stick;color identity;select .A:46 or .A:48 or .A:49 or .A:120 or .A:181 or .A:182 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:262; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid | Ligand Info | |||||
| Structure Description | Protein Tyrosine Phosphatase 1B with inhibitor | PDB:7KLX | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [44] |
| PDB Sequence |
EKEFEQIDKS
13 GSWAAIYQDI23 RHEASDFPCR33 VAKLPKNKNR43 NRYRDVSPFD53 HSRIKLHQED 63 NDYINASLIK73 MEEAQRSYIL83 TQGPLPNTCG93 HFWEMVWEQK103 SRGVVMLNRV 113 MEKGSLKCAQ123 YWPQKEEKEM133 IFEDTNLKLT143 LISEDIKSYY153 TVRQLELENL 163 TTQETREILH173 FHYTTWPDFG183 VPESPASFLN193 FLFKVRESGS203 LSPEHGPVVV 213 HCSAGIGRSG223 TFCLADTCLL233 LMDKRKDPSS243 VDIKKVLLEM253 RKFRMGLIQT 263 ADQLRFSYLA273 VIEGAKFI
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WOV or .WOV2 or .WOV3 or :3WOV;style chemicals stick;color identity;select .A:146 or .A:147 or .A:148 or .A:150 or .A:155 or .A:156 or .A:157 or .A:172 or .A:174 or .A:197 or .A:201; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Allosteric inhibition of protein tyrosine phosphatase 1B. Nat Struct Mol Biol. 2004 Aug;11(8):730-7. | ||||
| REF 2 | Insights into the importance of WPD-loop sequence for activity and structure in protein tyrosine phosphatases. Chem Sci. 2022 Oct 26;13(45):13524-13540. | ||||
| REF 3 | Structure-based design of protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett. 2005 May 16;15(10):2503-7. | ||||
| REF 4 | Identification of a second aryl phosphate-binding site in protein-tyrosine phosphatase 1B: a paradigm for inhibitor design. Proc Natl Acad Sci U S A. 1997 Dec 9;94(25):13420-5. | ||||
| REF 5 | Structural basis for inhibition of protein-tyrosine phosphatase 1B by isothiazolidinone heterocyclic phosphonate mimetics. J Biol Chem. 2006 Oct 27;281(43):32784-95. | ||||
| REF 6 | Fragment-based lead discovery using X-ray crystallography. J Med Chem. 2005 Jan 27;48(2):403-13. | ||||
| REF 7 | 2-(oxalylamino)-benzoic acid is a general, competitive inhibitor of protein-tyrosine phosphatases. J Biol Chem. 2000 Mar 10;275(10):7101-8. | ||||
| REF 8 | 1,2,3,4-Tetrahydroisoquinolinyl sulfamic acids as phosphatase PTP1B inhibitors. Bioorg Med Chem Lett. 2006 Mar 15;16(6):1574-8. | ||||
| REF 9 | Discovery of a new phosphotyrosine mimetic for PTP1B using breakaway tethering. J Am Chem Soc. 2003 May 14;125(19):5602-3. | ||||
| REF 10 | X-ray structure of PTP1B in complex with a new PTP1B inhibitor. Protein Pept Lett. 2014;21(1):90-3. | ||||
| REF 11 | Microbially Guided Discovery and Biosynthesis of Biologically Active Natural Products. ACS Synth Biol. 2021 Jun 18;10(6):1505-1519. | ||||
| REF 12 | Covalent Allosteric Inactivation of Protein Tyrosine Phosphatase 1B (PTP1B) by an Inhibitor-Electrophile Conjugate. Biochemistry. 2017 Apr 11;56(14):2051-2060. | ||||
| REF 13 | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife. 2018 Jun 7;7:e36307. | ||||
| REF 14 | Structural insights into the design of nonpeptidic isothiazolidinone-containing inhibitors of protein-tyrosine phosphatase 1B. J Biol Chem. 2006 Dec 8;281(49):38013-21. | ||||
| REF 15 | Isothiazolidinone inhibitors of PTP1B containing imidazoles and imidazolines. Bioorg Med Chem Lett. 2008 Jan 1;18(1):66-71. | ||||
| REF 16 | Targeting inactive enzyme conformation: aryl diketoacid derivatives as a new class of PTP1B inhibitors. J Am Chem Soc. 2008 Dec 17;130(50):17075-84. | ||||
| REF 17 | Discovery and structure-activity relationship of oxalylarylaminobenzoic acids as inhibitors of protein tyrosine phosphatase 1B. J Med Chem. 2003 May 22;46(11):2093-103. | ||||
| REF 18 | Crystal structure of PTP1B complexed with a potent and selective bidentate inhibitor. J Biol Chem. 2003 Apr 4;278(14):12406-14. | ||||
| REF 19 | Discovery and SAR of novel, potent and selective protein tyrosine phosphatase 1B inhibitors. Bioorg Med Chem Lett. 2003 Oct 6;13(19):3129-32. | ||||
| REF 20 | Selective protein tyrosine phosphatase 1B inhibitors: targeting the second phosphotyrosine binding site with non-carboxylic acid-containing ligands. J Med Chem. 2003 Jul 31;46(16):3437-40. | ||||
| REF 21 | Seleninate in place of phosphate: irreversible inhibition of protein tyrosine phosphatases. J Am Chem Soc. 2008 Oct 8;130(40):13196-7. | ||||
| REF 22 | Identification of a monoacid-based, cell permeable, selective inhibitor of protein tyrosine phosphatase 1B. Bioorg Med Chem Lett. 2003 Nov 17;13(22):3947-50. | ||||
| REF 23 | Structural basis for inhibition of the protein tyrosine phosphatase 1B by phosphotyrosine peptide mimetics. Biochemistry. 1998 Dec 22;37(51):17773-83. | ||||
| REF 24 | Potent, selective inhibitors of protein tyrosine phosphatase 1B. Bioorg Med Chem Lett. 2003 Jun 2;13(11):1887-90. | ||||
| REF 25 | Discovery of a potent, selective protein tyrosine phosphatase 1B inhibitor using a linked-fragment strategy. J Am Chem Soc. 2003 Apr 9;125(14):4087-96. | ||||
| REF 26 | Isoxazole carboxylic acids as protein tyrosine phosphatase 1B (PTP1B) inhibitors. Bioorg Med Chem Lett. 2004 Nov 15;14(22):5543-6. | ||||
| REF 27 | Steric hindrance as a basis for structure-based design of selective inhibitors of protein-tyrosine phosphatases. Biochemistry. 2001 Dec 11;40(49):14812-20. | ||||
| REF 28 | Fragment screening and assembly: a highly efficient approach to a selective and cell active protein tyrosine phosphatase 1B inhibitor. J Med Chem. 2003 Sep 25;46(20):4232-5. | ||||
| REF 29 | Conformation-assisted inhibition of protein-tyrosine phosphatase-1B elicits inhibitor selectivity over T-cell protein-tyrosine phosphatase. J Biol Chem. 2006 Mar 24;281(12):8010-5. | ||||
| REF 30 | The structural basis for the selectivity of benzotriazole inhibitors of PTP1B. Biochemistry. 2003 Oct 7;42(39):11451-9. | ||||
| REF 31 | PTP1B inhibition suggests a therapeutic strategy for Rett syndrome. J Clin Invest. 2015 Aug 3;125(8):3163-77. | ||||
| REF 32 | Bicyclic and tricyclic thiophenes as protein tyrosine phosphatase 1B inhibitors. Bioorg Med Chem. 2006 Apr 1;14(7):2162-77. | ||||
| REF 33 | Monocyclic thiophenes as protein tyrosine phosphatase 1B inhibitors: capturing interactions with Asp48. Bioorg Med Chem Lett. 2006 Sep 15;16(18):4941-5. | ||||
| REF 34 | Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site. J Med Chem. 2007 Sep 20;50(19):4681-98. | ||||
| REF 35 | Structure-based optimization of protein tyrosine phosphatase-1 B inhibitors: capturing interactions with arginine 24. ChemMedChem. 2008 Oct;3(10):1525-9. | ||||
| REF 36 | Probing acid replacements of thiophene PTP1B inhibitors. Bioorg Med Chem Lett. 2007 May 15;17(10):2913-20. | ||||
| REF 37 | Small molecule peptidomimetics containing a novel phosphotyrosine bioisostere inhibit protein tyrosine phosphatase 1B and augment insulin action. Biochemistry. 2001 May 15;40(19):5642-54. | ||||
| REF 38 | Structure-based design of a low molecular weight, nonphosphorus, nonpeptide, and highly selective inhibitor of protein-tyrosine phosphatase 1B. J Biol Chem. 2000 Apr 7;275(14):10300-7. | ||||
| REF 39 | Residue 259 is a key determinant of substrate specificity of protein-tyrosine phosphatases 1B and alpha. J Biol Chem. 2000 Jun 16;275(24):18201-9. | ||||
| REF 40 | Structure of protein tyrosine phosphatase 1B in complex with inhibitors bearing two phosphotyrosine mimetics. J Med Chem. 2001 Dec 20;44(26):4584-94. | ||||
| REF 41 | The structure of PTP-1B in complex with a peptide inhibitor reveals an alternative binding mode for bisphosphonates. Biochemistry. 2002 Jul 23;41(29):9043-51. | ||||
| REF 42 | Discovery of [(3-bromo-7-cyano-2-naphthyl)(difluoro)methyl]phosphonic acid, a potent and orally active small molecule PTP1B inhibitor. Bioorg Med Chem Lett. 2008 Jun 1;18(11):3200-5. | ||||
| REF 43 | Conserved conformational dynamics determine enzyme activity. Sci Adv. 2022 Aug 5;8(31):eabo5546. | ||||
| REF 44 | Signal transfer in human protein tyrosine phosphatase PTP1B from allosteric inhibitor P00058. J Biomol Struct Dyn. 2022;40(24):13823-13832. | ||||
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