BioLiP

Receptor Information

>4uzd Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
RRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTY
QETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWIT
ANSS

Ligand ID

QMN

InChI

InChI=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

InChIKey

YXMQIWJYPNBZJS-QFIPXVFZSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(OCC)c3c2NC1=C(C(=O)CCC1)C(c2cn3)c6cc(Oc5nc4ccccc4n5)ccc6
CACTVS 3.385	CCOC(=O)c1[nH]cc2[CH](c3cccc(Oc4[nH]c5ccccc5n4)c3)C6=C(CCCC6=O)Nc12
CACTVS 3.385	CCOC(=O)c1[nH]cc2[C@H](c3cccc(Oc4[nH]c5ccccc5n4)c3)C6=C(CCCC6=O)Nc12
OpenEye OEToolkits 1.7.6	CCOC(=O)c1c2c(c[nH]1)[C@@H](C3=C(N2)CCCC3=O)c4cccc(c4)Oc5[nH]c6ccccc6n5
OpenEye OEToolkits 1.7.6	CCOC(=O)c1c2c(c[nH]1)C(C3=C(N2)CCCC3=O)c4cccc(c4)Oc5[nH]c6ccccc6n5

Formula

C27 H24 N4 O4

Name

ethyl (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

PDB chain

4uzd Chain A Residue 1389 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	4uzd Sar156497 an Exquisitely Selective Inhibitor of Aurora Kinases.
Resolution	3.2 Å
Binding residue (original residue number in PDB)	V147 K162 L178 Q185 L194 L208 L210 Y212 A213 A273 F275
Binding residue (residue number reindexed from 1)	V21 K36 L52 Q59 L68 L82 L84 Y86 A87 A147 F149
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=9.22,IC50=0.6nM BindingDB: IC50=0.600000nM,EC50=106nM

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 T158
Enzyme Commision number	2.7.11.1: non-specific serine/threonine protein kinase.

	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

PDB	RCSB:4uzd, PDBe:4uzd, PDBj:4uzd
PDBsum	4uzd
PubMed	25369539
UniProt	O14965\|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

[Back to BioLiP]

Structure of PDB 4uzd Chain A Binding Site BS01