Structure of PDB 4pvg Chain A Binding Site BS01

Receptor Information
>4pvg Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEP
VSDYINANIIMPEKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVE
RGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNT
ERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSA
GIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQY
RFIYMAVQHYIETL
Ligand information
Ligand ID2WT
InChIInChI=1S/C28H24IN3O7/c1-32-20-12-21(33)19(28(36)37)11-18(20)26(29)27(32)16-3-2-4-17(10-16)31-25(35)8-7-24(34)30-13-15-5-6-22-23(9-15)39-14-38-22/h2-6,9-12,33H,7-8,13-14H2,1H3,(H,30,34)(H,31,35)(H,36,37)
InChIKeyRYALHYUYZACQOT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1c2cc(O)c(cc2c(I)c1c3cccc(NC(=O)CCC(=O)NCc4ccc5OCOc5c4)c3)C(O)=O
ACDLabs 12.01O=C(O)c1cc2c(I)c(n(c2cc1O)C)c3cc(ccc3)NC(=O)CCC(=O)NCc4ccc5OCOc5c4
OpenEye OEToolkits 1.7.6Cn1c2cc(c(cc2c(c1c3cccc(c3)NC(=O)CCC(=O)NCc4ccc5c(c4)OCO5)I)C(=O)O)O
FormulaC28 H24 I N3 O7
Name2-[3-({4-[(1,3-benzodioxol-5-ylmethyl)amino]-4-oxobutanoyl}amino)phenyl]-6-hydroxy-3-iodo-1-methyl-1H-indole-5-carboxylic acid
ChEMBLCHEMBL3319391
DrugBank
ZINCZINC000231128542
PDB chain4pvg Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4pvg Crystal structure of protein tyrosine Shp2 catalytic domain complex with compound L88N79
Resolution2.4 Å
Binding residue
(original residue number in PDB)		C459 S460 R465 Q506 Q510
Binding residue
(residue number reindexed from 1)		C198 S199 R204 Q245 Q249
Annotation score1
Binding affinityBindingDB: IC50=14000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D425 C459 R465 T466 Q506
Catalytic site (residue number reindexed from 1) D164 C198 R204 T205 Q245
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:4pvg, PDBe:4pvg, PDBj:4pvg
PDBsum4pvg
PubMed
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

[Back to BioLiP]