Structure of PDB 6b95 Chain A Binding Site BS01

Receptor Information
>6b95 Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFCVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDS
Ligand information
Ligand IDD0P
InChIInChI=1S/C14H11F2NO2S/c15-9-2-3-10(11(16)6-9)8-1-4-13(18)12(5-8)17-14(19)7-20/h1-6,18,20H,7H2,(H,17,19)
InChIKeyLYFMUHLLGBRDOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1c2ccc(cc2F)F)NC(=O)CS)O
ACDLabs 12.01c2(ccc(c1ccc(c(NC(CS)=O)c1)O)c(c2)F)F
CACTVS 3.385Oc1ccc(cc1NC(=O)CS)c2ccc(F)cc2F
FormulaC14 H11 F2 N O2 S
NameN-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-yl)-2-sulfanylacetamide
ChEMBL
DrugBank
ZINC
PDB chain6b95 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6b95 An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		R105 V155 Q157 E170 C197 S201
Binding residue
(residue number reindexed from 1)		R105 V155 Q157 E170 C197 S201
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.15,Ki=7.1uM
Enzymatic activity
Enzyme Commision number 3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0004725 protein tyrosine phosphatase activity
Biological Process
GO:0006470 protein dephosphorylation
GO:0016311 dephosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6b95, PDBe:6b95, PDBj:6b95
PDBsum6b95
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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