Structure of PDB 7klx Chain A Binding Site BS01

Receptor Information
>7klx Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFD
HSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQK
SRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYY
TVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGS
LSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEM
RKFRMGLIQTADQLRFSYLAVIEGAKFI
Ligand information
Ligand IDWOV
InChIInChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)12-6-5-10(15)7-11(12)13(16)17/h3-7,15H,1-2H3,(H,16,17)
InChIKeyBTNJQFIFTBDRAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(n1c2ccc(cc2C(=O)O)O)C
ACDLabs 12.01c1(C)ccc(n1c2ccc(cc2C(O)=O)O)C
CACTVS 3.385Cc1ccc(C)n1c2ccc(O)cc2C(O)=O
FormulaC13 H13 N O3
Name2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid
ChEMBLCHEMBL1765360
DrugBank
ZINCZINC000000244514
PDB chain7klx Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7klx Signal transfer in human protein tyrosine phosphatase PTP1B from allosteric inhibitor P00058.
Resolution1.839 Å
Binding residue
(original residue number in PDB)		S146 D148 V155 L172 K197
Binding residue
(residue number reindexed from 1)		S143 D145 V152 L169 K194
Annotation score1
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:7klx, PDBe:7klx, PDBj:7klx
PDBsum7klx
PubMed34705594
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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