Structure of PDB 5i9x Chain A Binding Site BS01

Receptor Information
>5i9x Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTEVPVAIKTLKAGYTEKQRV
DFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKD
GEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDF
GLSRVLEDDPEATYGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMT
YGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRP
KFADIVSILDKLIRAPDSLKTLADFDPRVSIRLP
Ligand information
Ligand IDDB8
InChIInChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
InChIKeyUBPYILGKFZZVDX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
OpenEye OEToolkits 1.7.2CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC
ACDLabs 12.01Clc1c(OC)cc(c(Cl)c1)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34
FormulaC26 H29 Cl2 N5 O3
Name4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;
Bosutinib
ChEMBLCHEMBL288441
DrugBankDB06616
ZINCZINC000022448983
PDB chain5i9x 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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PDB5i9x Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
Resolution1.427 Å
Binding residue
(original residue number in PDB)		I619 A644 I645 K646 E663 I690 T692 Y694 M695 G698 L746
Binding residue
(residue number reindexed from 1)		I16 A36 I37 K38 E55 I82 T84 Y86 M87 G90 L138
Annotation score1
Binding affinityMOAD: Kd=30nM
PDBbind-CN: -logKd/Ki=7.52,Kd=30nM
BindingDB: Kd=18nM
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 P168
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:5i9x, PDBe:5i9x, PDBj:5i9x
PDBsum5i9x
PubMed27768280
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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