Structure of PDB 5i9y Chain A Binding Site BS01

Receptor Information
>5i9y Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTKKEVPVAIKTLKAGY
TEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDK
FLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLV
CKVSDFGLSRVLEDDPEATYPIRWTAPEAISYRKFTSASDVWSFGIVMWE
VMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERA
RRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLP
Ligand information
Ligand ID1N1
InChIInChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
InChIKeyZBNZXTGUTAYRHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl
ACDLabs 12.01Clc1cccc(c1NC(=O)c2sc(nc2)Nc4nc(nc(N3CCN(CCO)CC3)c4)C)C
CACTVS 3.370Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4
FormulaC22 H26 Cl N7 O2 S
NameN-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE;
Dasatinib
ChEMBLCHEMBL1421
DrugBankDB01254
ZINCZINC000003986735
PDB chain5i9y 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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PDB5i9y Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
Resolution1.228 Å
Binding residue
(original residue number in PDB)		I619 A644 I645 K646 E663 I690 T692 Y694 M695 E696 G698 E706 L746
Binding residue
(residue number reindexed from 1)		I20 A42 I43 K44 E61 I88 T90 Y92 M93 E94 G96 E104 L144
Annotation score1
Binding affinityMOAD: Kd=2.8nM
PDBbind-CN: -logKd/Ki=8.55,Kd=2.8nM
BindingDB: Kd=0.85nM,IC50=137nM
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 D766 P780
Catalytic site (residue number reindexed from 1) D137 A139 R141 N142 D155 D164 P171
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5i9y, PDBe:5i9y, PDBj:5i9y
PDBsum5i9y
PubMed27768280
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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