Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Benzamidine | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)C(=N)N | ||||
| InChI | 1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) | ||||
| InChIKey | PXXJHWLDUBFPOL-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 2332 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6XEA Crystal Structure of the PTP1B YopH WPD loop Chimera 3 bound to vanadate | ||||||
| Method | X-ray diffraction | Resolution | 1.55 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 ILHFHYGNWP180 DQTAPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGDSSVQDQ290 WKELSHEDL
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| PDB ID: 6XED Crystal Structure of the PTP1B YopH WPD loop Chimera 3 bound to tungstate | ||||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [1] |
| 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
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| PDB ID: 6XE8 Crystal Structure of the PTP1B YopH WPD loop Chimera 3 apo form | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [1] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 DNDYINASLI72 KMEEAQRSYI82 LTQGPLPNTC92 GHFWEMVWEQ102 KSRGVVMLNR 112 VMEKGSLKCA122 QYWPQKEEKE132 MIFEDTNLKL142 TLISEDIKSY152 YTVRQLELEN 162 LTTQETREIL172 HFHYGNWPDQ182 TAPESPASFL192 NFLFKVRESG202 SLSPEHGPVV 212 VHCSAGIGRS222 GTFCLADTCL232 LLMDKRKDPS242 SVDIKKVLLE252 MRKFRMGLIQ 262 TADQLRFSYL272 AVIEGAKFIM282 GDSSVQDQWK292 ELSHED
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| PDB ID: 6XEF Crystal structure of the PTP1B YopH WPD loop Chimera 4 bound to vanadate | ||||||
| Method | X-ray diffraction | Resolution | 2.05 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 ILHFHYTNWP180 DQTAPESPAS190 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 .BEN or .BEN2 or .BEN3 or :3BEN;style chemicals stick;color identity;select .A:89 or .A:92 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
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| PDB ID: 6XEE Crystal Structure of the PTP1B YopH WPD loop Chimera 4 apo form | ||||||
| Method | X-ray diffraction | Resolution | 2.50 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 ILHFHYTNWP180 DQTAPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGDQDQWKE293 L
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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 .BEN or .BEN2 or .BEN3 or :3BEN;style chemicals stick;color identity;select .A:89 or .A:92 or .A:123 or .A:124 or .A:133 or .A:134 or .A:135 or .A:136 or .A:235 or .A:236 or .A:237 or .A:239 or .A:241 or .A:281 or .A:282 or .A:283; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6XEG Crystal structure of the PTP1B YopH WPD loop Chimera 4 bound to tungstate | ||||||
| Method | X-ray diffraction | Resolution | 2.55 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 ILHFHYTNWP180 DQTAPESPAS190 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 .BEN or .BEN2 or .BEN3 or :3BEN;style chemicals stick;color identity;select .A:89 or .A:92 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
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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. | ||||
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