Structure of PDB 5ia1 Chain A Binding Site BS01

Receptor Information
>5ia1 Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTEIHPSCVTRQKVIGAGEFGEVYKGMLKEVPVAIKTLKAGYTEKQRVDF
LGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGE
FSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGL
SIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVM
KAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRA
PDSLKTLADFD
Ligand information
Ligand IDZZL
InChIInChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
InChIKeyHHFBDROWDBDFBR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(cc5)C(=O)O)F
CACTVS 3.352OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1
ACDLabs 10.04Fc5cccc(F)c5C2=NCc1cnc(nc1c3ccc(Cl)cc23)Nc4ccc(C(=O)O)cc4
FormulaC25 H15 Cl F2 N4 O2
Name4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID
ChEMBLCHEMBL259084
DrugBankDB13061
ZINCZINC000018825334
PDB chain5ia1 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ia1 Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
Resolution2.036 Å
Binding residue
(original residue number in PDB)		I619 V627 A644 K646 Y694 M695 G698 L746 S756 D757
Binding residue
(residue number reindexed from 1)		I15 V23 A34 K36 Y84 M85 G88 L136 S146 D147
Annotation score1
Binding affinityMOAD: Kd=530nM
PDBbind-CN: -logKd/Ki=6.28,Kd=530nM
BindingDB: Kd=370nM
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 P780
Catalytic site (residue number reindexed from 1) D129 A131 R133 N134 D147 P153
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:5ia1, PDBe:5ia1, PDBj:5ia1
PDBsum5ia1
PubMed27768280
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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