Structure of PDB 4uzd Chain B Binding Site BS01

Receptor Information
>4uzd Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGV
EHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQK
LSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIAD
FGWRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEA
NTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHP
WITANSSK
Ligand information
Ligand IDQMN
InChIInChI=1S/C27H24N4O4/c1-2-34-26(33)25-24-17(14-28-25)22(23-20(29-24)11-6-12-21(23)32)15-7-5-8-16(13-15)35-27-30-18-9-3-4-10-19(18)31-27/h3-5,7-10,13-14,22,28-29H,2,6,11-12H2,1H3,(H,30,31)/t22-/m0/s1
InChIKeyYXMQIWJYPNBZJS-QFIPXVFZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OCC)c3c2NC1=C(C(=O)CCC1)C(c2cn3)c6cc(Oc5nc4ccccc4n5)ccc6
CACTVS 3.385CCOC(=O)c1[nH]cc2[CH](c3cccc(Oc4[nH]c5ccccc5n4)c3)C6=C(CCCC6=O)Nc12
CACTVS 3.385CCOC(=O)c1[nH]cc2[C@H](c3cccc(Oc4[nH]c5ccccc5n4)c3)C6=C(CCCC6=O)Nc12
OpenEye OEToolkits 1.7.6CCOC(=O)c1c2c(c[nH]1)[C@@H](C3=C(N2)CCCC3=O)c4cccc(c4)Oc5[nH]c6ccccc6n5
OpenEye OEToolkits 1.7.6CCOC(=O)c1c2c(c[nH]1)C(C3=C(N2)CCCC3=O)c4cccc(c4)Oc5[nH]c6ccccc6n5
FormulaC27 H24 N4 O4
Nameethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate
ChEMBLCHEMBL3393498
DrugBank
ZINC
PDB chain4uzd Chain B Residue 1390 [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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PDB4uzd Sar156497 an Exquisitely Selective Inhibitor of Aurora Kinases.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		K141 V147 A160 K162 L178 Q185 L194 L208 E211 Y212 A213 A273 F275 G276
Binding residue
(residue number reindexed from 1)		K17 V23 A36 K38 L54 Q61 L70 L84 E87 Y88 A89 A149 F151 G152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.22,IC50=0.6nM
BindingDB: IC50=0.600000nM,EC50=106nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D132 K134 E136 N137 D150 T161
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:4uzd, PDBe:4uzd, PDBj:4uzd
PDBsum4uzd
PubMed25369539
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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