Structure of PDB 8s0h Chain B Binding Site BS01

Receptor Information
>8s0h Chain B (length=500) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVT
HIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKGDVIELKYPLNCA
DPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGD
SNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTV
LQLKQPLNTTRINAAEIESRVRELSKQGFWEEFETLQQQECKLLYSRKEG
QRQENKNKNRYKNILPFDHTRVVLHDGDPNVSDYINANIIMPEKKSYIAT
QGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEY
GVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPS
DPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIR
EKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQRRLE
Ligand information
Ligand IDA1H4Q
InChIInChI=1S/C18H19ClN4O2S/c1-22-11-16(19)15-3-2-4-17(18(15)22)21-26(24,25)23-9-13-6-5-12(8-20)7-14(13)10-23/h2-7,11,21H,8-10,20H2,1H3
InChIKeySYYJMVYSNRQKME-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(c2c1c(ccc2)NS(=O)(=O)N3Cc4ccc(cc4C3)CN)Cl
CACTVS 3.385Cn1cc(Cl)c2cccc(N[S](=O)(=O)N3Cc4ccc(CN)cc4C3)c12
FormulaC18 H19 Cl N4 O2 S
Name5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8s0h Chain B Residue 601 [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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PDB8s0h Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
Resolution1.99 Å
Binding residue
(original residue number in PDB)		T108 S109 E110 R111 N217 T218 T219 T253 L254 P491 Q495
Binding residue
(residue number reindexed from 1)		T103 S104 E105 R106 N208 T209 T210 T235 L236 P461 Q465
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:8s0h, PDBe:8s0h, PDBj:8s0h
PDBsum8s0h
PubMed38462716
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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