Structure of PDB 8s0s Chain A Binding Site BS01

Receptor Information
>8s0s Chain A (length=494) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTH
IKIQNTGDYYDLYGGEKFATLAELVQYYMEHQLKEGDVIELKYPLNCADP
TSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDDD
GKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQL
KQPLNTTRINAAEIESRVRELSKQGFWEEFETLQQQECKLLYSRKEGQRQ
ENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEKKSYIATQ
GCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYG
VMRVRNVKESAAHDYTLRELKLSKVGQTERTVWQYHFRTWPDHGVPSDPG
GVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKG
VDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQR
Ligand information
Ligand IDA1H4H
InChIInChI=1S/C21H22ClN7/c1-28-10-16-17(27-28)5-4-14(19(16)22)15-8-25-21-20(15)24-9-18(26-21)29-12-2-3-13(29)7-11(23)6-12/h4-5,8-13H,2-3,6-7,23H2,1H3,(H,25,26)/t11-,12+,13-
InChIKeyXRNTZAQBJAFMBB-CLLJXQQHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc2c(Cl)c(ccc2n1)c3c[nH]c4nc(cnc34)N5[C@@H]6CC[C@H]5C[C@@H](N)C6
OpenEye OEToolkits 2.0.7Cn1cc2c(n1)ccc(c2Cl)c3c[nH]c4c3ncc(n4)N5C6CCC5CC(C6)N
OpenEye OEToolkits 2.0.7Cn1cc2c(n1)ccc(c2Cl)c3c[nH]c4c3ncc(n4)N5[C@@H]6CC[C@H]5CC(C6)N
CACTVS 3.385Cn1cc2c(Cl)c(ccc2n1)c3c[nH]c4nc(cnc34)N5[CH]6CC[CH]5C[CH](N)C6
FormulaC21 H22 Cl N7
Name(1R,5S)-8-[7-(4-chloranyl-2-methyl-indazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine
ChEMBL
DrugBank
ZINC
PDB chain8s0s 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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PDB8s0s Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
Resolution1.94 Å
Binding residue
(original residue number in PDB)		E110 R111 F113 H114 T218 T219 E250 T253 L254 P491
Binding residue
(residue number reindexed from 1)		E103 R104 F106 H107 T206 T207 E229 T232 L233 P458
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
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Biological Process
External links
PDB RCSB:8s0s, PDBe:8s0s, PDBj:8s0s
PDBsum8s0s
PubMed38462716
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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