Structure of PDB 4ybk Chain A Binding Site BS01

Receptor Information
>4ybk Chain A (length=266) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPE
AFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMG
KYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADF
GLARLKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMV
NREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLE
DYFTSTEPQYQPGENL
Ligand information
Ligand ID4B7
InChIInChI=1S/C27H29N7O3S/c1-19-29-24(17-25(30-19)34-13-11-33(12-14-34)15-16-35)32-27-28-18-23(38-27)26(36)31-20-7-9-22(10-8-20)37-21-5-3-2-4-6-21/h2-10,17-18,35H,11-16H2,1H3,(H,31,36)(H,28,29,30,32)
InChIKeyQUFCHHSHOLSVOT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc(Nc2sc(cn2)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc(n1)N5CCN(CCO)CC5
OpenEye OEToolkits 1.9.2Cc1nc(cc(n1)N2CCN(CC2)CCO)Nc3ncc(s3)C(=O)Nc4ccc(cc4)Oc5ccccc5
ACDLabs 12.01O=C(c1sc(nc1)Nc3nc(nc(N2CCN(CCO)CC2)c3)C)Nc5ccc(Oc4ccccc4)cc5
FormulaC27 H29 N7 O3 S
Name2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
ChEMBL
DrugBank
ZINCZINC000584904646
PDB chain4ybk Chain A Residue 601 [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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PDB4ybk Conformation-Selective Analogues of Dasatinib Reveal Insight into Kinase Inhibitor Binding and Selectivity.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L273 A293 K295 M314 I336 T338 Y340 M341 S342 G344 L393 D404 F405
Binding residue
(residue number reindexed from 1)		L18 A38 K40 M59 I81 T83 Y85 M86 S87 G89 L138 D149 F150
Annotation score1
Binding affinityMOAD: Kd=15nM
PDBbind-CN: -logKd/Ki=7.82,Kd=15nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D131 R133 A135 N136 D149 F157
Enzyme Commision number 2.7.10.2: non-specific 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:4ybk, PDBe:4ybk, PDBj:4ybk
PDBsum4ybk
PubMed26895387
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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