Structure of PDB 2jiv Chain A Binding Site BS01

Receptor Information
>2jiv Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRE
ATSPANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLD
YVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQH
VKITDFGLAKKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKP
YDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFREL
IIEFSKMARDPQRYLVIQGD
Ligand information
Ligand IDHKI
InChIInChI=1S/C30H31ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-6,8,10-12,14-16,18H,4,7,9,13,19H2,1-3H3,(H,34,35)(H,36,38)
InChIKeyMIURWHKJMYMLCP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOc1cc2c(cc1NC(=O)CCCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)OCc4ccccn4
CACTVS 3.370CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C
ACDLabs 12.01O=C(Nc4cc1c(ncc(C#N)c1Nc3ccc(OCc2ncccc2)c(Cl)c3)cc4OCC)CCCN(C)C
FormulaC30 H31 Cl N6 O3
NameN-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide;
Neratinib (HKI-272), bound form
ChEMBL
DrugBank
ZINCZINC000044361739
PDB chain2jiv Chain A Residue 1797 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jiv The T790M Mutation in Egfr Kinase Causes Drug Resistance by Increasing the Affinity for ATP.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		L718 A743 I744 L788 M790 L792 M793 C797 T854 D855 F856
Binding residue
(residue number reindexed from 1)		L19 A44 I45 L88 M90 L92 M93 C97 T154 D155 F156
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D137 A139 R141 N142 D155
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
View graph for
Biological Process
External links
PDB RCSB:2jiv, PDBe:2jiv, PDBj:2jiv
PDBsum2jiv
PubMed18227510
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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