Structure of PDB 2xru Chain A Binding Site BS01

Receptor Information
>2xru Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSVCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQ
ETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITA
NSS
Ligand information
Ligand ID400
InChIInChI=1S/C27H30N6O2S/c1-3-21(18-7-5-4-6-8-18)28-27(35)23-17-22-24(36-23)25(31-30-22)29-26(34)19-9-11-20(12-10-19)33-15-13-32(2)14-16-33/h4-12,17,21H,3,13-16H2,1-2H3,(H,28,35)(H2,29,30,31,34)/t21-/m1/s1
InChIKeyBGKRQXRINOKEMF-OAQYLSRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCC(c1ccccc1)NC(=O)c2cc3c(s2)c(n[nH]3)NC(=O)c4ccc(cc4)N5CCN(CC5)C
CACTVS 3.352CC[C@@H](NC(=O)c1sc2c([nH]nc2NC(=O)c3ccc(cc3)N4CCN(C)CC4)c1)c5ccccc5
CACTVS 3.352CC[CH](NC(=O)c1sc2c([nH]nc2NC(=O)c3ccc(cc3)N4CCN(C)CC4)c1)c5ccccc5
ACDLabs 10.04O=C(c1sc4c(c1)nnc4NC(=O)c3ccc(N2CCN(C)CC2)cc3)NC(c5ccccc5)CC
OpenEye OEToolkits 1.6.1CC[C@H](c1ccccc1)NC(=O)c2cc3c(s2)c(n[nH]3)NC(=O)c4ccc(cc4)N5CCN(CC5)C
FormulaC27 H30 N6 O2 S
Name3-({[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]CARBONYL}AMINO)-N-[(1R)-1-PHENYLPROPYL]-1H-THIENO[3,2-C]PYRAZOLE-5-CARBOXAMIDE;
PHA-828300
ChEMBLCHEMBL1230201
DrugBank
ZINCZINC000003819827
PDB chain2xru Chain A Residue 1389 [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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PDB2xru Thieno[3,2-C]Pyrazoles: A Novel Class of Aurora Inhibitors with Favorable Antitumor Activity.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L139 V147 A160 K162 L194 E211 Y212 A213 P214 L215 G216 N261 L263 D274 S388
Binding residue
(residue number reindexed from 1)		L14 V22 A35 K37 L69 E86 Y87 A88 P89 L90 G91 N136 L138 D149 S253
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.51,IC50=31nM
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 T157
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:2xru, PDBe:2xru, PDBj:2xru
PDBsum2xru
PubMed20817473
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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