Structure of PDB 5dn3 Chain A Binding Site BS01

Receptor Information

>5dn3 Chain A (length=265) Species: 9606 (Homo sapiens)

KRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGV
EHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQK
LSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIAD
FGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLV
GKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPML
REVLEHPWITANSSK

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 5dn3 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5dn3 Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): N261 D274
• Binding residue (residue number reindexed from 1): N137 D150
• Annotation score: 1

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 T168
• 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

External links

• PDB: RCSB:5dn3, PDBe:5dn3, PDBj:5dn3
• PDBsum: 5dn3
• PubMed: 27339427
• UniProt: O14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)