Structure of PDB 5ia4 Chain A Binding Site BS01

Receptor Information
>5ia4 Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTEIHPSCVTRQKVIGAGEFGEVYKGMLKKKEVPVAIKTLKAGYTEKQRV
DFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKD
GEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDF
GLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMW
EVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQER
ARRPKFADIVSILDKLIRA
Ligand information
Ligand ID88Z
InChIInChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
InChIKeyCXQHYVUVSFXTMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1cc2c(ccnc2cc1OCCCN3CCOCC3)Oc4ccc(cc4F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F
CACTVS 3.352COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccnc2cc1OCCCN6CCOCC6
FormulaC34 H34 F2 N4 O6
NameN-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
ChEMBLCHEMBL1230609
DrugBankDB12307
ZINCZINC000043204048
PDB chain5ia4 Chain A Residue 1001 [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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PDB5ia4 Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
Resolution1.797 Å
Binding residue
(original residue number in PDB)		I619 A644 K646 E663 M667 Y694 M695 E696 L730 L746 S756 D757 F758
Binding residue
(residue number reindexed from 1)		I15 A36 K38 E55 M59 Y86 M87 E88 L122 L138 S148 D149 F150
Annotation score1
Binding affinityMOAD: Kd=52nM
PDBbind-CN: -logKd/Ki=7.28,Kd=52nM
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 D766 P780
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149 D158 P172
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:5ia4, PDBe:5ia4, PDBj:5ia4
PDBsum5ia4
PubMed27768280
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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