Structure of PDB 4xli Chain A Binding Site BS01

Receptor Information
>4xli Chain A (length=264) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKWEMERTDITMKHKLGGGQYGEVYVGVWKKYSLTVAVKTLKEVEEFLKE
AAVMKEIKHPNLVQLLGVCTLEPPFYIVTEYMPYGNLLDYLRECSREEVT
AVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHVVKVADFGLSR
LMTGDTYTAHAGAKFPIKWTAPESLAYNTFSIKSDVWAFGVLLWEIATYG
MSPYPGIDLSQVYDLLEKGYRMEQPEGCPPKVYELMRACWKWSPADRPSF
AETHQAFETMFHDS
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 chain4xli Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xli Structure of the ABL2/ARG kinase in complex with dasatinib.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L294 A315 K317 E332 M336 V345 T361 Y363 M364 P365 G367 L416
Binding residue
(residue number reindexed from 1)		L16 A37 K39 E50 M54 V63 T79 Y81 M82 P83 G85 L134
Annotation score1
Binding affinityMOAD: Kd=0.17nM
Enzymatic activity
Catalytic site (original residue number in PDB) D409 A411 R413 N414 D427 P448
Catalytic site (residue number reindexed from 1) D127 A129 R131 N132 D145 P166
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:4xli, PDBe:4xli, PDBj:4xli
PDBsum4xli
PubMed25849507
UniProtQ4JIM5|ABL2_MOUSE Tyrosine-protein kinase ABL2 (Gene Name=Abl2)

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