Structure of PDB 2y6o Chain A Binding Site BS01

Receptor Information
>2y6o Chain A (length=263) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VREFAKEIDASCIKIEKVIGVGEFGEVCSGRLKVPGKREICVAIKTLKAG
YTDKQRRDFLSEASIMGQFDHPNIIHLEGVVTKCKPVMIITEYMENGSLD
AFLRKNDGRFTVIQLVGMLRGIGSGMKYLSDMSYVHRDLAARNILVNSNL
VCKVSDFIPIRWTAPEAIAYRKFTSASDVWSYGIVMWEVMSYGERPYWDM
SNQDVIKAIEEGYRLPPPMDCPIALHQLMLDCWQKERSDRPKFGQIVNML
DKLIRNPNSLKRT
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 chain2y6o Chain A Residue 1892 [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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PDB2y6o Crystal Structure of the Epha4 Protein Tyrosine Kinase Domain in the Apo- and Dasatinib-Bound State.
Resolution1.543 Å
Binding residue
(original residue number in PDB)		I627 A651 K653 M674 I697 T699 Y701 M702 E703 G705 L753 S763
Binding residue
(residue number reindexed from 1)		I19 A43 K45 M66 I89 T91 Y93 M94 E95 G97 L145 S155
Annotation score1
Binding affinityMOAD: ic50=25nM
PDBbind-CN: -logKd/Ki=7.60,IC50=25nM
Enzymatic activity
Catalytic site (original residue number in PDB) D746 A748 R750 N751 D764 I786
Catalytic site (residue number reindexed from 1) D138 A140 R142 N143 D156 I158
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:2y6o, PDBe:2y6o, PDBj:2y6o
PDBsum2y6o
PubMed22036717
UniProtQ03137|EPHA4_MOUSE Ephrin type-A receptor 4 (Gene Name=Epha4)

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