Structure of PDB 4jbq Chain A Binding Site BS01

Receptor Information
>4jbq Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSVHCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTY
QETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWIT
ANSSKPS
Ligand information
Ligand IDVX6
InChIInChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
InChIKeyGCIKSSRWRFVXBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Nc4ccc(Sc2nc(N1CCN(C)CC1)cc(n2)Nc3cc(nn3)C)cc4)C5CC5
CACTVS 3.341CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2
OpenEye OEToolkits 1.5.0Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C
FormulaC23 H28 N8 O S
NameCYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE
ChEMBLCHEMBL572878
DrugBank
ZINCZINC000003820040
PDB chain4jbq 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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PDB4jbq Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L139 V147 A160 K162 E211 Y212 A213 P214 G216 L263 A273
Binding residue
(residue number reindexed from 1)		L14 V22 A35 K37 E86 Y87 A88 P89 G91 L138 A148
Annotation score1
Binding affinityBindingDB: Ki=0.600000nM,IC50=20nM,Kd=4.1nM
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 T158
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:4jbq, PDBe:4jbq, PDBj:4jbq
PDBsum4jbq
PubMed23610398
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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