Structure of PDB 6wu8 Chain B Binding Site BS01

Receptor Information
>6wu8 Chain B (length=497) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVT
HIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPL
NCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVR
TGDDDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLG
TVLQLKQPLNTTRINAAEIESRVRELSQGFWEEFETLQQQECKLLYSRKE
GQRQENKNKNRYKNILPFDHTRVVLHDGSDYINANIIMPEFEKKSYIATQ
GCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYG
VMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSD
PGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIRE
KGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQRR
Ligand information
Ligand IDU9Y
InChIInChI=1S/C17H18Cl2N6/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)
InChIKeyAMADCPJVPLUGQO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(N)CCN(CC1)c2cnc3c([nH]nc3c4cccc(Cl)c4Cl)n2
ACDLabs 12.01c12nnc(c1ncc(n2)N3CCC(CC3)(C)N)c4cccc(c4Cl)Cl
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4cccc(c4Cl)Cl)N
FormulaC17 H18 Cl2 N6
Name1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
ChEMBLCHEMBL5191319
DrugBank
ZINC
PDB chain6wu8 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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PDB6wu8 Allosteric SHP2 Inhibitor, IACS-13909, Overcomes EGFR-Dependent and EGFR-Independent Resistance Mechanisms toward Osimertinib.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		T108 E110 R111 F113 T218 T219 E249 E250 T253 L254 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		T106 E108 R109 F111 T211 T212 E232 E233 T236 L237 P460 K461 Q464
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:6wu8, PDBe:6wu8, PDBj:6wu8
PDBsum6wu8
PubMed32928921
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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