Structure of PDB 8s0q Chain B Binding Site BS01

Receptor Information
>8s0q Chain B (length=504) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVT
HIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKNGDVIELKYPLNC
ADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTG
DDNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGT
VLQLKQPLNTTRINAAEIESRVRELSKQGFWEEFETLQQQECKLLYSRKE
GQRQENKNKNRYKNILPFDHTRVVLHDGDPNVSDYINANIIMPEFKKSYI
ATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALK
EYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGV
PSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDI
IREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQRR
LEHH
Ligand information
Ligand IDA1H4T
InChIInChI=1S/C20H20Cl2N4/c21-17-3-1-2-15(19(17)22)16-10-24-18-8-14(9-25-20(16)18)26-12-4-5-13(26)7-11(23)6-12/h1-3,8-13,24H,4-7,23H2/t11-,12-,13+
InChIKeyMILWHDOMDJSFNB-XYYAHUGASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)N4C5CCC4CC(C5)N
CACTVS 3.385N[CH]1C[CH]2CC[CH](C1)N2c3cnc4c([nH]cc4c5cccc(Cl)c5Cl)c3
CACTVS 3.385N[C@H]1C[C@@H]2CC[C@H](C1)N2c3cnc4c([nH]cc4c5cccc(Cl)c5Cl)c3
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)N4[C@@H]5CC[C@H]4CC(C5)N
FormulaC20 H20 Cl2 N4
Name(1S,5R)-8-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine
ChEMBL
DrugBank
ZINC
PDB chain8s0q Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8s0q Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
Resolution1.872 Å
Binding residue
(original residue number in PDB)		E110 R111 F113 T218 T219 E249 E250 T253 L254 P491 Q495
Binding residue
(residue number reindexed from 1)		E106 R107 F109 T210 T211 E232 E233 T236 L237 P463 Q467
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:8s0q, PDBe:8s0q, PDBj:8s0q
PDBsum8s0q
PubMed38462716
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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