Structure of PDB 4dhf Chain B Binding Site BS02

Receptor Information

>4dhf Chain B (length=258) Species: 9606 (Homo sapiens)

WALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQ
LRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSK
FDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGW
SVHAPSSRCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEA
NTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHP
WITANSSK

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: 4dhf Chain B Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4dhf Structure-based design of 2,6,7-trisubstituted-7H-pyrrolo[2,3-d]pyrimidines as Aurora kinases inhibitors.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): N261 D274
• Binding residue (residue number reindexed from 1): N134 D147
• 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): D129 K131 E133 N134 D147 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: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:4dhf, PDBe:4dhf, PDBj:4dhf
• PDBsum: 4dhf
• PubMed: 22607669
• UniProt: O14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)