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 | (2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol | Ligand Info | |||
Canonical SMILES | CN1C2=CC=CC=C2C3=C1C4CC(C3)NCC4O | ||||
InChI | 1S/C15H18N2O/c1-17-13-5-3-2-4-10(13)11-6-9-7-12(15(11)17)14(18)8-16-9/h2-5,9,12,14,16,18H,6-8H2,1H3/t9-,12+,14-/m1/s1 | ||||
InChIKey | QCWXHFWRNWEAIH-LJWDBELGSA-N | ||||
PubChem Compound ID | 134817752 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 5QFE PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000509a | ||||||
Method | X-ray diffraction | Resolution | 1.56 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 IM
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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
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PDB ID: 5QFK PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000509a | ||||||
Method | X-ray diffraction | Resolution | 1.59 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 IM
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ILE145
2.508
GLN157
2.769
LEU158
2.813
GLU159
1.991
LEU160
4.477
THR168
2.600
ARG169
3.470
GLU170
1.973
ILE171
4.063
LEU192
2.142
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References | Top | ||||
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REF 1 | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife. 2018 Jun 7;7:e36307. |
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