Structure of PDB 8t8q Chain A Binding Site BS01

Receptor Information
>8t8q Chain A (length=496) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSGDFTLSVRRNGAVTHIKI
QNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPLNCAD
PTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDS
NDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVL
QLKQPLNTTRINAAEIESRVRELSKLQGFWEEFETLQQQECKLLYSRKEG
QRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEKSYIA
TQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKE
YGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVP
SDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDII
REKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL
Ligand information
Ligand IDZJX
InChIInChI=1S/C17H18ClFN6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)
InChIKeyQROQTLNVCIGXBV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(N)CCN(CC1)c2cnc3c([nH]nc3c4cccc(Cl)c4F)n2
ACDLabs 12.01CC1(N)CCN(CC1)c1nc2[NH]nc(c2nc1)c1cccc(Cl)c1F
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4cccc(c4F)Cl)N
FormulaC17 H18 Cl F N6
Name1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
ChEMBLCHEMBL4776940
DrugBank
ZINC
PDB chain8t8q 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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PDB8t8q Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		R111 F113 H114 T218 T219 E249 E250 T253 Q257 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		R105 F107 H108 T208 T209 E231 E232 T235 Q239 P462 K463 Q466
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:8t8q, PDBe:8t8q, PDBj:8t8q
PDBsum8t8q
PubMed37774359
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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