Structure of PDB 5dt4 Chain A Binding Site BS01

Receptor Information

>5dt4 Chain A (length=259) Species: 9606 (Homo sapiens)

QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WSVHAPSSCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEA
NTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHP
WITANSSKP

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: 5dt4 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5dt4 Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
• Resolution: 2.86 Å
• Binding residue (original residue number in PDB): N261 D274
• Binding residue (residue number reindexed from 1): N135 D148
• 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): D130 K132 E134 N135 D148 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:0006468 protein phosphorylation

External links

• PDB: RCSB:5dt4, PDBe:5dt4, PDBj:5dt4
• PDBsum: 5dt4
• PubMed: 27339427
• UniProt: O14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)