Structure of PDB 3sxr Chain A Binding Site BS01

Receptor Information
>3sxr Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMELKREEITLLKELGSVVKLGKWKGQYDVAVKMIKEGSMSEDEFFQEA
QTMMKLSHPKLVKFYGVCSKEYPIYIVTEYISNGCLLNYLRSHGKGLEPS
QLLEMCYDVCEGMAFLESHQFIHRDLAARNCLVDRDLCVKVSDFGMTRYV
LDDQYVSSVGTKFPVKWSAPEVFHYFKYSSKSDVWAFGILMWEVFSLGKM
PYDLYTNSEVVLKVSQGHRLYRPHLASDTIYQIMYSCWHELPEKRPTFQQ
LLSSIEPLRE
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 chain3sxr Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sxr X-ray crystal structure of bone marrow kinase in the x chromosome: a Tec family kinase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L423 A443 K445 T489 Y491 I492 S493 G495 L543 S553 F555
Binding residue
(residue number reindexed from 1)		L16 A32 K34 T78 Y80 I81 S82 G84 L132 S142 F144
Annotation score1
Binding affinityBindingDB: Kd=1.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D536 A538 R540 N541 D554 T572
Catalytic site (residue number reindexed from 1) D125 A127 R129 N130 D143 T161
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:3sxr, PDBe:3sxr, PDBj:3sxr
PDBsum3sxr
PubMed21883956
UniProtP51813|BMX_HUMAN Cytoplasmic tyrosine-protein kinase BMX (Gene Name=BMX)

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