Structure of PDB 8s04 Chain A Binding Site BS01

Receptor Information
>8s04 Chain A (length=502) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVT
HIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPL
NCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVR
TGDSNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETL
GTVLQLKQPLNTTRINAAEIESRVRELSKGFWEEFETLQQQECKLLYSRK
EGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEKKS
YIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYA
LKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDH
GVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILI
DIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQ
RR
Ligand information
Ligand IDA1H4I
InChIInChI=1S/C9H10N2O2S/c1-14(12,13)11-8-4-2-3-7-5-6-10-9(7)8/h2-6,10-11H,1H3
InChIKeyMEWQFKSUHJZGCA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)Nc1cccc2c1[nH]cc2
CACTVS 3.385C[S](=O)(=O)Nc1cccc2cc[nH]c12
FormulaC9 H10 N2 O2 S
NameN-(1H-indol-7-yl)methanesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8s04 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8s04 Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
Resolution1.89 Å
Binding residue
(original residue number in PDB)		R111 N217 T218 T219 T253 L254 K492
Binding residue
(residue number reindexed from 1)		R109 N211 T212 T213 T237 L238 K466
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:8s04, PDBe:8s04, PDBj:8s04
PDBsum8s04
PubMed38462716
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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