Structure of PDB 7jxh Chain F Binding Site BS01

Receptor Information
>7jxh Chain F (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RILKETELRKVKVLGSGAFGTVYKGIWIVKIPVAIKVLRENTSPKANKEI
LDEAYVMAGVGSPYVSRLLGICLTSTVQLVTQLMPYGCLLDHVRENRGRL
GSQDLLNWCMQIAKGMSYLEDVRLVHRDLAARNVLVKSPNHVKITDFGLA
RLLDVPIKWMALESILRRRFTHQSDVWSYGVTVWELMTFGAKPYDGIPAR
EIPDLLEKGERLPQPPICTIDVYMIMVKCWMIDSECRPRFRELVSEFSRM
ARDPQRFVVIQN
Ligand information
Ligand IDVOY
InChIInChI=1S/C31H30N8O3/c1-5-41-28-16-25-24(15-26(28)37-30(40)7-6-11-38(3)4)31(21(17-32)18-33-25)36-22-8-9-27(20(2)13-22)42-23-10-12-39-29(14-23)34-19-35-39/h6-10,12-16,18-19H,5,11H2,1-4H3,(H,33,36)(H,37,40)/b7-6+
InChIKeyXBWYQGMQBNVPMF-VOTSOKGWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/CN(C)C
ACDLabs 12.01CCOc2cc1ncc(c(c1cc2NC([C@H]=[C@H]CN(C)C)=O)Nc3cc(c(cc3)Oc5cc4ncnn4cc5)C)C#N
OpenEye OEToolkits 2.0.7CCOc1cc2c(cc1NC(=O)C=CCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)C)Oc4ccn5c(c4)ncn5
OpenEye OEToolkits 2.0.7CCOc1cc2c(cc1NC(=O)/C=C/CN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)C)Oc4ccn5c(c4)ncn5
CACTVS 3.385CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)C=CCN(C)C
FormulaC31 H30 N8 O3
Name(2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain7jxh Chain F Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7jxh A Novel HER2-Selective Kinase Inhibitor Is Effective in HER2 Mutant and Amplified Non-Small Cell Lung Cancer.
Resolution3.27 Å
Binding residue
(original residue number in PDB)		L726 A751 K753 E770 M774 S783 L796 T798 L800 M801 G804 C805 D808 L852 T862 D863
Binding residue
(residue number reindexed from 1)		L14 A34 K36 E53 M57 S66 L79 T81 L83 M84 G87 C88 D91 L135 T145 D146
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7jxh, PDBe:7jxh, PDBj:7jxh
PDBsum7jxh
PubMed35149586
UniProtP04626|ERBB2_HUMAN Receptor tyrosine-protein kinase erbB-2 (Gene Name=ERBB2)

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