Structure of PDB 8u7x Chain A Binding Site BS01

Receptor Information
>8u7x Chain A (length=491) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAV
THIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKNGDVIELKYPLN
CADPTSERWFHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGN
DGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQ
LKQPLNTTRINAAEIESRVRELSKQGFWEEFETLQQQECKLLYSRKEGQR
QENKNKNRYKNILPFDHTRVVLHDGDVSDYINANIIMPPKKSYIATQGCL
QNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMR
VRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGG
VLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGV
DCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL
Ligand information
Ligand IDWAB
InChIInChI=1S/C21H24ClN7OS/c1-12-18(23)21(11-30-12)5-8-29(9-6-21)15-10-26-20-13(27-15)2-3-16(28-20)31-14-4-7-25-19(24)17(14)22/h2-4,7,10,12,18H,5-6,8-9,11,23H2,1H3,(H2,24,25)/t12-,18+/m0/s1
InChIKeyCNWPAKCFVFDYQN-KPZWWZAWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Nc1nccc(Sc2ccc3nc(cnc3n2)N2CCC3(CC2)COC(C)C3N)c1Cl
OpenEye OEToolkits 2.0.7CC1C(C2(CCN(CC2)c3cnc4c(n3)ccc(n4)Sc5ccnc(c5Cl)N)CO1)N
CACTVS 3.385C[C@@H]1OCC2(CCN(CC2)c3cnc4nc(Sc5ccnc(N)c5Cl)ccc4n3)[C@@H]1N
OpenEye OEToolkits 2.0.7C[C@H]1[C@H](C2(CCN(CC2)c3cnc4c(n3)ccc(n4)Sc5ccnc(c5Cl)N)CO1)N
CACTVS 3.385C[CH]1OCC2(CCN(CC2)c3cnc4nc(Sc5ccnc(N)c5Cl)ccc4n3)[CH]1N
FormulaC21 H24 Cl N7 O S
Name(3S,4S)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
ChEMBL
DrugBank
ZINC
PDB chain8u7x 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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PDB8u7x Discovery of 5-Azaquinoxaline Derivatives as Potent and Orally Bioavailable Allosteric SHP2 Inhibitors.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		T108 R111 F113 T218 T219 E249 E250 T253 L254 K492
Binding residue
(residue number reindexed from 1)		T105 R108 F110 T207 T208 E229 E230 T233 L234 K458
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:8u7x, PDBe:8u7x, PDBj:8u7x
PDBsum8u7x
PubMed38116446
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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