Target Binding Site Detail
Target General Information | Top | ||||
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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 | ||||
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Ligand Name | 2-(Oxalyl-amino)-4,5,6,7-tetrahydro-thieno[2,3-C]pyridine-3-carboxylic acid | Ligand Info | |||
Canonical SMILES | C1CNCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O | ||||
InChI | 1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) | ||||
InChIKey | ZIBMATWHOAGNTR-UHFFFAOYSA-N | ||||
PubChem Compound ID | 444766 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 7MM1 PTP1B in complex with TCS401 by Native S-SAD at Room Temperature | ||||||
Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [1] |
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
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PDB ID: 7MNF PTP1B P206G in complex with TCS401 | ||||||
Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [2] |
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 GSLSGEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKF
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PDB ID: 7MOW PTP1B F225I in complex with TCS401 | ||||||
Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [2] |
PDB Sequence |
ASMEMEKEFE
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 IGRSGTICLA228 DTCLLLMDKR238 KDPSSVDIKK248 VLLEMRKFRM 258 GLIQTADQLR268 FSYLAVIEGA278 KFIMGDSSVQ288 DQWKELSHED298 |
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PDB ID: 7MN7 PTP1B F225Y in complex with TCS401 | ||||||
Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [2] |
PDB Sequence |
SMEMEKEFEQ
9 IDKSGSWAAI19 YQDIRHEASD29 FPCRVAKLPK39 NKNRNRYRDV49 SPFDHSRIKL 59 HQEDNDYINA69 SLIKMEEAQR79 SYILTQGPLP89 NTCGHFWEMV99 WEQKSRGVVM 109 LNRVMEKGSL119 KCAQYWPQKE129 EKEMIFEDTN139 LKLTLISEDI149 KSYYTVRQLE 159 LENLTTQETR169 EILHFHYTTW179 PDFGVPESPA189 SFLNFLFKVR199 ESGSLSPEHG 209 PVVVHCSAGI219 GRSGTYCLAD229 TCLLLMDKRK239 DPSSVDIKKV249 LLEMRKFRMG 259 LIQTADQLRF269 SYLAVIEGAK279 FIMGDSSVQD289 QWKELSHEDL299 |
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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 .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: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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PDB ID: 7MNB PTP1B F225Y-R199N-L195R in complex with TCS401 | ||||||
Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [2] |
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 FLNFRFKVNE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTYCLADT230 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 .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 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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PDB ID: 7MND PTP1B L204A in complex with TCS401 | ||||||
Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | Yes | [2] |
PDB Sequence |
SMEMEKEFEQ
9 IDKSGSWAAI19 YQDIRHEASD29 FPCRVAKLPK39 NKNRNRYRDV49 SPFDHSRIKL 59 HQEDNDYINA69 SLIKMEEAQR79 SYILTQGPLP89 NTCGHFWEMV99 WEQKSRGVVM 109 LNRVMEKGSL119 KCAQYWPQKE129 EKEMIFEDTN139 LKLTLISEDI149 KSYYTVRQLE 159 LENLTTQETR169 EILHFHYTTW179 PDFGVPESPA189 SFLNFLFKVR199 ESGSASPEHG 209 PVVVHCSAGI219 GRSGTFCLAD229 TCLLLMDKRK239 DPSSVDIKKV249 LLEMRKFRMG 259 LIQTADQLRF269 SYLAVIEGAK279 FIMGDSSVQD289 QWKELSHED
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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 .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 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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PDB ID: 5KAD Protein Tyrosine Phosphatase 1B N193A mutant in complex with TCS401, closed state | ||||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [3] |
PDB Sequence |
HMASMEMEKE
6 FEQIDKSGSW16 AAIYQDIRHE26 ASDFPCRVAK36 LPKNKNRNRY46 RDVSPFDHSR 56 IKLHQEDNDY66 INASLIKMEE76 AQRSYILTQG86 PLPNTCGHFW96 EMVWEQKSRG 106 VVMLNRVMEK116 GSLKCAQYWP126 QKEEKEMIFE136 DTNLKLTLIS146 EDIKSYYTVR 156 QLELENLTTQ166 ETREILHFHY176 TTWPDFGVPE186 SPASFLAFLF196 KVRESGSLSP 206 EHGPVVVHCS216 AGIGRSGTFC226 LADTCLLLMD236 KRKDPSSVDI246 KKVLLEMRKF 256 RMGLIQTADQ266 LRFSYLAVIE276 GAKFI
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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 .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 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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PDB ID: 5K9W Protein Tyrosine Phosphatase 1B (1-301) in complex with TCS401, closed state | ||||||
Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [3] |
PDB Sequence |
SMEMEKEFEQ
9 IDKSGSWAAI19 YQDIRHEASD29 FPCRVAKLPK39 NKNRNRYRDV49 SPFDHSRIKL 59 HQEDNDYINA69 SLIKMEEAQR79 SYILTQGPLP89 NTCGHFWEMV99 WEQKSRGVVM 109 LNRVMEKGSL119 KCAQYWPQKE129 EKEMIFEDTN139 LKLTLISEDI149 KSYYTVRQLE 159 LENLTTQETR169 EILHFHYTTW179 PDFGVPESPA189 SFLNFLFKVR199 ESGSLSPEHG 209 PVVVHCSAGI219 GRSGTFCLAD229 TCLLLMDKRK239 DPSSVDIKKV249 LLEMRKFRMG 259 LIQTADQLRF269 SYLAVIEGAK279 FIMGDSSVQD289 QWKELSHE
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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 .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 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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PDB ID: 5KA7 Protein Tyrosine Phosphatase 1B T178A mutant in complex with TCS401, closed state | ||||||
Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | Yes | [3] |
PDB Sequence |
SMEMEKEFEQ
9 IDKSGSWAAI19 YQDIRHEASD29 FPCRVAKLPK39 NKNRNRYRDV49 SPFDHSRIKL 59 HQEDNDYINA69 SLIKMEEAQR79 SYILTQGPLP89 NTCGHFWEMV99 WEQKSRGVVM 109 LNRVMEKGSL119 KCAQYWPQKE129 EKEMIFEDTN139 LKLTLISEDI149 KSYYTVRQLE 159 LENLTTQETR169 EILHFHYTAW179 PDFGVPESPA189 SFLNFLFKVR199 ESGSLSPEHG 209 PVVVHCSAGI219 GRSGTFCLAD229 TCLLLMDKRK239 DPSSVDIKKV249 LLEMRKFRMG 259 LIQTADQLRF269 SYLAVIEGAK279 FIMGDSSVQD289 QWKELSHE
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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 .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 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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PDB ID: 5KA9 Protein Tyrosine Phosphatase 1B L192A mutant in complex with TCS401, open state | ||||||
Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | Yes | [3] |
PDB Sequence |
GHMASMEMEK
5 EFEQIDKSGS15 WAAIYQDIRH25 EASDFPCRVA35 KLPKNKNRNR45 YRDVSPFDHS 55 RIKLHQEDND65 YINASLIKME75 EAQRSYILTQ85 GPLPNTCGHF95 WEMVWEQKSR 105 GVVMLNRVME115 KGSLKCAQYW125 PQKEEKEMIF135 EDTNLKLTLI145 SEDIKSYYTV 155 RQLELENLTT165 QETREILHFH175 YTTWPDFGVP185 ESPASFANFL195 FKVRESGSLS 205 PEHGPVVVHC215 SAGIGRSGTF225 CLADTCLLLM235 DKRKDPSSVD245 IKKVLLEMRK 255 FRMGLIQTAD265 QLRFSYLAVI275 EGAKFIMGDS285 SVQDQWKEL
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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 .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: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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PDB ID: 5KA3 Protein Tyrosine Phosphatase 1B YAYA (Y152A, Y153A) mutant in complex with TCS401, closed state | ||||||
Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | Yes | [3] |
PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKS151 AATVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 EMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSH
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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 .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 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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PDB ID: 1C88 CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID | ||||||
Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [4] |
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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 7MNA PTP1B 1-284 F225Y-R199N in complex with TCS401 | ||||||
Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | Yes | [2] |
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
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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 .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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PDB ID: 5KA1 Protein Tyrosine Phosphatase 1B Delta helix 7 mutant in complex with TCS401, closed state | ||||||
Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [3] |
PDB Sequence |
ASMEMEKEFE
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 KFIM
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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 .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 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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PDB ID: 5KAB Protein Tyrosine Phosphatase 1B Delta helix 7, P185G mutant in complex with TCS401, open state | ||||||
Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | Yes | [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 DFGVGESPAS190 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 .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: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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References | Top | ||||
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REF 1 | Native SAD phasing at room temperature. Acta Crystallogr D Struct Biol. 2022 Aug 1;78(Pt 8):986-996. | ||||
REF 2 | Conserved conformational dynamics determine enzyme activity. Sci Adv. 2022 Aug 5;8(31):eabo5546. | ||||
REF 3 | Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery. Mol Cell. 2017 Feb 16;65(4):644-658.e5. | ||||
REF 4 | 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. |
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