Structure of PDB 4ztr Chain A Binding Site BS01

Receptor Information
>4ztr Chain A (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYK
RISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS
Ligand information
Ligand ID4RJ
InChIInChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
InChIKeyZJQWORQRPDYKRS-KGQWDEOMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)/N=C\2/N(C(=O)/C(=C/c3ccnc(c3)Nc4ccc(cn4)C(=O)O)/S2)C
ACDLabs 12.01CCc4ccc(\N=C1\N(C(C(S1)=[C@H]c3cc(Nc2ncc(cc2)C(=O)O)ncc3)=O)C)cc4
CACTVS 3.385CCc1ccc(cc1)N=C2SC(=Cc3ccnc(Nc4ccc(cn4)C(O)=O)c3)C(=O)N2C
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccnc(c3)Nc4ccc(cn4)C(=O)O)S2)C
CACTVS 3.385CCc1ccc(cc1)N=C2S\C(=C/c3ccnc(Nc4ccc(cn4)C(O)=O)c3)C(=O)N2C
FormulaC24 H21 N5 O3 S
Name6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid
ChEMBLCHEMBL3921246
DrugBank
ZINCZINC000584905069
PDB chain4ztr 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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PDB4ztr Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		R137 L139 G140 G142 V147 A160 K162 L194 R195 L196 Y212 A213 G216 R220 L263 A273 F275
Binding residue
(residue number reindexed from 1)		R11 L13 G14 G16 V21 A34 K36 L68 R69 L70 Y86 A87 G90 R94 L137 A147 F149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,Kd=5nM
BindingDB: EC50=6000nM,IC50=2.0nM,Kd=5.0nM
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 T153
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:4ztr, PDBe:4ztr, PDBj:4ztr
PDBsum4ztr
PubMed27391133
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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