Structure of PDB 3ue4 Chain B Binding Site BS01

Receptor Information
>3ue4 Chain B (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKWEMERTDITMKHKLGGGGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFL
KEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQE
VNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGL
SRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIAT
YGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRP
SFAEIHQAFETMFQESSI
Ligand information
Ligand IDDB8
InChIInChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
InChIKeyUBPYILGKFZZVDX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
OpenEye OEToolkits 1.7.2CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC
ACDLabs 12.01Clc1c(OC)cc(c(Cl)c1)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34
FormulaC26 H29 Cl2 N5 O3
Name4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;
Bosutinib
ChEMBLCHEMBL288441
DrugBankDB06616
ZINCZINC000022448983
PDB chain3ue4 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ue4 Structural and spectroscopic analysis of the kinase inhibitor bosutinib and an isomer of bosutinib binding to the abl tyrosine kinase domain.
Resolution2.424 Å
Binding residue
(original residue number in PDB)		L248 A269 K271 I313 T315 M318 T319 G321 L370 F382
Binding residue
(residue number reindexed from 1)		L16 A35 K37 I79 T81 M84 T85 G87 L136 F148
Annotation score1
Binding affinityBindingDB: IC50=1.1nM,Kd=0.057000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D129 A131 R133 N134 D147 P168
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:3ue4, PDBe:3ue4, PDBj:3ue4
PDBsum3ue4
PubMed22493660
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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