Structure of PDB 4xey Chain B Binding Site BS01

Receptor Information
>4xey Chain B (length=359) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEKHSWYHGPVSRNAAEYLLSSGINGSFLVRESESSPGQRSISLRYEGRV
YHYRINTASDGKLYVSRFNTLAELVHHHSTVADGLITTLHYPAPKYDKWE
MERTDITMKHKLEVYEGVWKKYSLTVAVKTLTMEVEEFLKEAAVMKEIKH
PNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMAT
QISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTA
HAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDL
SQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFET
MFQESSISD
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 chain4xey Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4xey Crystal structure of an SH2-kinase construct of c-Abl and effect of the SH2 domain on kinase activity.
Resolution2.891 Å
Binding residue
(original residue number in PDB)		L267 A288 K290 M309 V318 I332 T334 M337 G340 L389 A399 F401
Binding residue
(residue number reindexed from 1)		L112 A127 K129 M145 V154 I168 T170 M173 G176 L225 A235 F237
Annotation score1
Binding affinityBindingDB: IC50=3.1nM,Kd=1.2nM,EC50=0.040000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D382 A384 R386 N387 D400 P421
Catalytic site (residue number reindexed from 1) D218 A220 R222 N223 D236 P257
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:4xey, PDBe:4xey, PDBj:4xey
PDBsum4xey
PubMed25779001
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

[Back to BioLiP]