Structure of PDB 4o0w Chain A Binding Site BS01

Receptor Information

>4o0w Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGV
EHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQK
LSKFDEQRTATYITELANALSYCHSKRVIYRDIKPENLLLGSAGELKIAD
FGWSVHLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEAN
TYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPW
ITANSSKPS

Ligand information

Ligand ID

ADN

InChI

InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

InChIKey

OIRDTQYFTABQOQ-KQYNXXCUSA-N

SMILES

Software	SMILES
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N

Formula

C10 H13 N5 O4

Name

ADENOSINE

PDB chain

4o0w Chain A Residue 501 [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	4o0w Functional Role of Conserved HxD-histidine in the Catalytic Core of Protein Kinase
Resolution	2.6 Å
Binding residue (original residue number in PDB)	L139 V147 A160 E211 T217 E260 L263
Binding residue (residue number reindexed from 1)	L15 V23 A36 E87 T93 E136 L139
Annotation score	3

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 T160
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

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Molecular Function

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Biological Process

External links

PDB	RCSB:4o0w, PDBe:4o0w, PDBj:4o0w
PDBsum	4o0w
PubMed
UniProt	O14965\|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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