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Receptor Information

>4uyn 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]

KRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
LDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRIS
RVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS

Ligand ID

Y3M

InChI

InChI=1S/C25H22N4O4S/c1-2-32-24(31)23-22-13(12-26-23)20(21-16(27-22)8-5-9-17(21)30)18-10-11-19(33-18)34-25-28-14-6-3-4-7-15(14)29-25/h3-4,6-7,10-12,20,26,30H,2,5,8-9H2,1H3,(H,28,29)/t20-/m1/s1

InChIKey

POXQKNUAFHJFKI-HXUWFJFHSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CCOC(=O)c1c2c(c[nH]1)[C@@H](C3=C(CCCC3=N2)O)c4ccc(o4)Sc5[nH]c6ccccc6n5
CACTVS 3.385	CCOC(=O)c1[nH]cc2[CH](c3oc(Sc4[nH]c5ccccc5n4)cc3)C6=C(O)CCCC6=Nc12
OpenEye OEToolkits 1.7.6	CCOC(=O)c1c2c(c[nH]1)C(C3=C(CCCC3=N2)O)c4ccc(o4)Sc5[nH]c6ccccc6n5
CACTVS 3.385	CCOC(=O)c1[nH]cc2[C@H](c3oc(Sc4[nH]c5ccccc5n4)cc3)C6=C(O)CCCC6=Nc12
ACDLabs 12.01	O=C(OCC)c6c5N=C1C(=C(O)CCC1)C(c4oc(Sc2nc3c(n2)cccc3)cc4)c5cn6

Formula

C25 H22 N4 O4 S

Name

ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate

PDB chain

4uyn Chain A Residue 1392 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4uyn Sar156497, an Exquisitely Selective Inhibitor of Aurora Kinases.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	G140 V147 A160 K162 L178 V182 Q185 L208 L210 Y212 A213 G216 L263 F275
Binding residue (residue number reindexed from 1)	G16 V23 A36 K38 L52 V56 Q59 L82 L84 Y86 A87 G90 L137 F149
Annotation score	1
Binding affinity	MOAD: ic50=4nM PDBbind-CN: -logKd/Ki=8.40,IC50=4nM

Catalytic site (original residue number in PDB)	D256 K258 E260 N261 D274
Catalytic site (residue number reindexed from 1)	D130 K132 E134 N135 D148
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:0006468	protein phosphorylation

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

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Structure of PDB 4uyn Chain A Binding Site BS01