Structure of PDB 7r7i Chain A Binding Site BS01

Receptor Information
>7r7i Chain A (length=489) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTH
IKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPLN
CADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRT
GGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQ
LKQPLNTTRINAAEIESRVRELSKLQGFWEEFETLQQQECKLLYSRKEGQ
RQENKNKNRYKNILPFDHTRVVLHDGSDYINANIIMPKKSYIATQGCLQN
TVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVR
NVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVL
DFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDC
DIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL
Ligand information
Ligand ID3CW
InChIInChI=1S/C18H22Cl2N4O/c1-11-16(12-4-3-5-13(19)15(12)20)23-14(10-25)17(22-11)24-8-6-18(2,21)7-9-24/h3-5,25H,6-10,21H2,1-2H3
InChIKeyUMDIPOISWYLRIC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc(N2CCC(C)(N)CC2)c(CO)nc1c3cccc(Cl)c3Cl
OpenEye OEToolkits 2.0.7Cc1c(nc(c(n1)N2CCC(CC2)(C)N)CO)c3cccc(c3Cl)Cl
ACDLabs 12.01Clc1cccc(c1Cl)c1nc(CO)c(nc1C)N1CCC(C)(N)CC1
FormulaC18 H22 Cl2 N4 O
Name[3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol
ChEMBLCHEMBL5280755
DrugBank
ZINC
PDB chain7r7i 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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PDB7r7i 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.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		R111 F113 L216 N217 T218 T219 T253 L254 Q257 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		R108 F110 L205 N206 T207 T208 T234 L235 Q238 P455 K456 Q459
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
View graph for
Biological Process
External links
PDB RCSB:7r7i, PDBe:7r7i, PDBj:7r7i
PDBsum7r7i
PubMed34643390
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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