Structure of PDB 4a4o Chain A Binding Site BS01

Receptor Information

>4a4o Chain A (length=290) Species: 9606 (Homo sapiens)

EIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSL
LLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSL
LELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDL
EVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIG
CIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQT
DPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIA

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 4a4o Chain A Residue 1330

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4a4o 5-(2-Amino-Pyrimidin-4-Yl)-1H-Pyrrole and 2-(2-Amino-Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolo[3,2-C]Pyridin-4-One Derivatives as New Classes of Selective and Orally Available Polo-Like Kinase 1 Inhibitors.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): H93 C212 A328
• Binding residue (residue number reindexed from 1): H55 C174 A290
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D176 K178 G180 N181 D194 T214
• Catalytic site (residue number reindexed from 1): D138 K140 G142 N143 D156 T176
• Enzyme Commision number: 2.7.11.21: polo kinase.

Gene Ontology

Molecular Function

• GO:0004672 protein kinase activity
• GO:0005524 ATP binding

Biological Process

• GO:0006468 protein phosphorylation

External links

• PDB: RCSB:4a4o, PDBe:4a4o, PDBj:4a4o
• PDBsum: 4a4o
• PubMed: 22154349
• UniProt: P53350|PLK1_HUMAN Serine/threonine-protein kinase PLK1 (Gene Name=PLK1)