Structure of PDB 8s9f Chain B Binding Site BS01

Receptor Information
>8s9f Chain B (length=255) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGSWEIDPKDLTFLELGTGQFGVVKYGKWRGQYDVAIKMIREGSMSEDEF
IEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHR
FQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGL
SRYKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNS
ETAEHIAQGLRLPRPHLASERVYTIMYSCWHEKADERPSFKILLSNILDV
MDEES
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 chain8s9f Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8s9f Crystal structure of the kinase domain of Bruton's Tyrosine Kinase bound to dasatinib
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L408 A428 K430 I472 T474 E475 M477 A478 N479 G480 S538 F540
Binding residue
(residue number reindexed from 1)		L16 A36 K38 I80 T82 E83 M85 A86 N87 G88 S146 F148
Annotation score1
Enzymatic activity
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:8s9f, PDBe:8s9f, PDBj:8s9f
PDBsum8s9f
PubMed38189455
UniProtP35991|BTK_MOUSE Tyrosine-protein kinase BTK (Gene Name=Btk)

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