Structure of PDB 8s0p Chain A Binding Site BS01

Receptor Information
>8s0p Chain A (length=500) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVT
HIKIQNTGDYYDLYGGEKFATLAELVQYYMEHQLKEKNGDVIELKYPLNC
ADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTG
DDSNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLG
TVLQLKQPLNTTRINAAEIESRVRELSKGFWEEFETLQQQECKLLYSRKE
GQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEKSYI
ATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALK
EYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGV
PSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDI
IREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQRR
Ligand information
Ligand IDA1H4O
InChIInChI=1S/C19H20Cl2N4/c1-19(22)5-7-25(8-6-19)12-9-16-18(24-10-12)14(11-23-16)13-3-2-4-15(20)17(13)21/h2-4,9-11,23H,5-8,22H2,1H3
InChIKeySNJYYFZIOCXQLC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(N)CCN(CC1)c2cnc3c([nH]cc3c4cccc(Cl)c4Cl)c2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cc3c(c(c[nH]3)c4cccc(c4Cl)Cl)nc2)N
FormulaC19 H20 Cl2 N4
Name1-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-4-methyl-piperidin-4-amine
ChEMBL
DrugBank
ZINC
PDB chain8s0p 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

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PDB8s0p Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R111 F113 T218 T219 E250 T253 L254 Q257 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		R107 F109 T211 T212 E233 T236 L237 Q240 P463 K464 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:8s0p, PDBe:8s0p, PDBj:8s0p
PDBsum8s0p
PubMed38462716
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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