Structure of PDB 7r7d Chain B Binding Site BS01

Receptor Information
>7r7d Chain B (length=495) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVT
HIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPL
NCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVR
TGDSNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETL
GTVLQLKQPLNTTRINAAEIESRVRELSKLKQGFWEEFETLQQQECKLLY
SRKEGQRQENKNKNRYKNILPFDHTRVVLHDGSDYINANIIMPKKSYIAT
QGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEY
GVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPS
DPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIR
EKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL
Ligand information
Ligand ID37I
InChIInChI=1S/C17H21ClN8/c1-17(19)4-7-26(8-5-17)11-9-22-14-13(24-25-16(14)23-11)10-3-6-21-15(20-2)12(10)18/h3,6,9H,4-5,7-8,19H2,1-2H3,(H,20,21)(H,23,24,25)
InChIKeyXLKDUTBYZJONNW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNc1nccc(c1Cl)c2n[nH]c3nc(cnc23)N4CCC(C)(N)CC4
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4ccnc(c4Cl)NC)N
ACDLabs 12.01CC1(N)CCN(CC1)c1nc2[NH]nc(c2nc1)c1ccnc(NC)c1Cl
FormulaC17 H21 Cl N8
Name4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine
ChEMBLCHEMBL5170633
DrugBank
ZINC
PDB chain7r7d Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7r7d 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.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R111 F113 T218 T219 T253 L254 Q257 P491 K492
Binding residue
(residue number reindexed from 1)		R109 F111 T212 T213 T240 L241 Q244 P461 K462
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:7r7d, PDBe:7r7d, PDBj:7r7d
PDBsum7r7d
PubMed34643390
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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