Structure of PDB 4ztq Chain A Binding Site BS01

Receptor Information
>4ztq Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WSVGTLDYLPPEMIEGEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRI
SRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS
Ligand information
Ligand ID4RM
InChIInChI=1S/C20H21N3O2S/c1-3-15-4-6-17(7-5-15)22-20-23(12-13-25-2)19(24)18(26-20)14-16-8-10-21-11-9-16/h4-11,14H,3,12-13H2,1-2H3/b18-14-,22-20-
InChIKeyNNYRUSJDMFVRJF-JHRGVAJVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1N(CCOC)/C(SC1=[C@H]c2ccncc2)=N/c3ccc(cc3)CC
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)/N=C\2/N(C(=O)/C(=C/c3ccncc3)/S2)CCOC
CACTVS 3.385CCc1ccc(cc1)N=C2SC(=Cc3ccncc3)C(=O)N2CCOC
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccncc3)S2)CCOC
CACTVS 3.385CCc1ccc(cc1)N=C2SC(=C\c3ccncc3)/C(=O)N2CCOC
FormulaC20 H21 N3 O2 S
Name(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
ChEMBLCHEMBL3941909
DrugBank
ZINCZINC000584904986
PDB chain4ztq Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4ztq Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L139 G142 V147 K162 Q185 L210 E211 Y212 A213 L263 A273 D274
Binding residue
(residue number reindexed from 1)		L13 G16 V21 K36 Q59 L84 E85 Y86 A87 L137 A147 D148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.32,IC50=0.48uM
BindingDB: IC50=480nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D148 T155
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:0000212 meiotic spindle organization
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0006468 protein phosphorylation
GO:0007052 mitotic spindle organization
GO:0007098 centrosome cycle
GO:0007100 mitotic centrosome separation
GO:0051321 meiotic cell cycle

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ztq, PDBe:4ztq, PDBj:4ztq
PDBsum4ztq
PubMed27391133
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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