Structure of PDB 7r75 Chain A Binding Site BS01

Receptor Information
>7r75 Chain A (length=494) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVT
HIKIQNTGDYYDLYGGEKFATLAELVQYYMEGQLKEKNGDVIELKYPLNC
ADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTG
DDNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGT
VLQLKQPLNTTRINAAEIESRVRELSKLQGFWEEFETLQQQECKLLYSRK
EGQRQENKNKNRYKNILPFDHTRVVLHDGSDYINANIIMPKKSYIATQGC
LQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVM
RVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPG
GVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKG
VDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQR
Ligand information
Ligand ID33I
InChIInChI=1S/C17H19ClN6O/c1-17(19)5-7-24(8-6-17)16-20-14-12(15(25)21-16)13(22-23-14)10-3-2-4-11(18)9-10/h2-4,9H,5-8,19H2,1H3,(H2,20,21,22,23,25)
InChIKeyHUNGUHBTUFJLAZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(N)CCN(CC1)C2=Nc3[nH]nc(c4cccc(Cl)c4)c3C(=O)N2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)c4cccc(c4)Cl)C(=O)N2)N
ACDLabs 12.01CC1(N)CCN(CC1)C1=Nc2[NH]nc(c2C(=O)N1)c1cccc(Cl)c1
FormulaC17 H19 Cl N6 O
Name6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBLCHEMBL5196693
DrugBank
ZINC
PDB chain7r75 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7r75 Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
Resolution2.83 Å
Binding residue
(original residue number in PDB)		R111 F113 E250 T253 L254 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		R107 F109 E234 T237 L238 P458 K459 Q462
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7r75, PDBe:7r75, PDBj:7r75
PDBsum7r75
PubMed34643390
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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