Structure of PDB 3qbn Chain A Binding Site BS01

Receptor Information
>3qbn Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADT
LSGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETY
KRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS
Ligand information
Ligand IDE9Z
InChIInChI=1S/C16H19ClN4O2/c1-22-8-9-23-13-6-4-12(5-7-13)20-16-18-10-14(17)15(21-16)19-11-2-3-11/h4-7,10-11H,2-3,8-9H2,1H3,(H2,18,19,20,21)
InChIKeyJFFMERHILPGKFE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1cnc(nc1NC2CC2)Nc3ccc(OCCOC)cc3
OpenEye OEToolkits 1.7.0COCCOc1ccc(cc1)Nc2ncc(c(n2)NC3CC3)Cl
CACTVS 3.370COCCOc1ccc(Nc2ncc(Cl)c(NC3CC3)n2)cc1
FormulaC16 H19 Cl N4 O2
Name5-chloro-N~4~-cyclopropyl-N~2~-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine
ChEMBL
DrugBank
ZINCZINC000098208818
PDB chain3qbn Chain A Residue 1 [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]
PDB3qbn Identification of Ustilago maydis Aurora kinase as a novel antifungal target.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		R137 L139 V147 A160 A213 G216 L263
Binding residue
(residue number reindexed from 1)		R12 L14 V22 A35 A88 G91 L138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.23,IC50=5.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D131 K133 E135 N136 D149 T154
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:3qbn, PDBe:3qbn, PDBj:3qbn
PDBsum3qbn
PubMed21671622
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

[Back to BioLiP]