Structure of PDB 8b5y Chain A Binding Site BS01

Receptor Information
>8b5y Chain A (length=504) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVT
HIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPL
NCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVR
TGDDKNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVET
LGTVLQLKQPLNTTRINAAEIESRVRELSKLKQGFWEEFETLQQQECKLL
YSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMP
EFKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYW
PDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFR
TWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIV
IDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHY
IETL
Ligand information
Ligand IDP8O
InChIInChI=1S/C24H22F3N7S/c25-24(26,27)19-16(6-3-9-29-19)35-17-13-30-20-21(31-17)33-22(32-20)34-10-7-23(8-11-34)12-14-4-1-2-5-15(14)18(23)28/h1-6,9,13,18H,7-8,10-12,28H2,(H,30,31,32,33)/t18-/m1/s1
InChIKeyREEKVEYVOMDHAS-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)CC3(C2N)CCN(CC3)c4[nH]c5c(n4)ncc(n5)Sc6cccnc6C(F)(F)F
CACTVS 3.385N[C@@H]1c2ccccc2CC13CCN(CC3)c4[nH]c5nc(Sc6cccnc6C(F)(F)F)cnc5n4
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)CC3([C@@H]2N)CCN(CC3)c4[nH]c5c(n4)ncc(n5)Sc6cccnc6C(F)(F)F
CACTVS 3.385N[CH]1c2ccccc2CC13CCN(CC3)c4[nH]c5nc(Sc6cccnc6C(F)(F)F)cnc5n4
FormulaC24 H22 F3 N7 S
Name(1~{S})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{H}-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
ChEMBLCHEMBL5276842
DrugBank
ZINC
PDB chain8b5y 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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PDB8b5y Discovery of a Novel Series of Imidazopyrazine Derivatives as Potent SHP2 Allosteric Inhibitors.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		T108 R111 F113 H114 T218 T219 E249 E250 T253 L254 Q257 K492 Q495
Binding residue
(residue number reindexed from 1)		T106 R109 F111 H112 T213 T214 E237 E238 T241 L242 Q245 K471 Q474
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:8b5y, PDBe:8b5y, PDBj:8b5y
PDBsum8b5y
PubMed36793438
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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