Structure of PDB 2pkp Chain A Binding Site BS01

Receptor Information

>2pkp Chain A (length=167) Species: 243232 (Methanocaldococcus jannaschii DSM 2661)

MIIKGRAHKFGDDVDTDAIIPGPYLRTTDPYELASHCMAGIDENFPKKVK
EGDVIVAGENFGCGSSREQAVIAIKYCGIKAVIAKSFARIFYRNAINVGL
IPIIANTDEIKDGDIVEIDLDKEEIVITNKNKTIKCETPKGLEREILAAG
GLVNYLKKRKLIQSKKG

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: 2pkp Chain A Residue 171

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2pkp Substrate specificity determinants of the methanogen homoaconitase enzyme: structure and function of the small subunit
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): D13 C63
• Binding residue (residue number reindexed from 1): D13 C63
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.2.1.114: methanogen homoaconitase.

Gene Ontology

Molecular Function

• GO:0003994 aconitate hydratase activity
• GO:0004409 homoaconitate hydratase activity
• GO:0008270 zinc ion binding
• GO:0016829 lyase activity
• GO:0016836 hydro-lyase activity
• GO:0042803 protein homodimerization activity
• GO:0050075 maleate hydratase activity

Biological Process

• GO:0019298 coenzyme B biosynthetic process

Cellular Component

• GO:1902494 catalytic complex

External links

• PDB: RCSB:2pkp, PDBe:2pkp, PDBj:2pkp
• PDBsum: 2pkp
• PubMed: 20170198
• UniProt: Q58667|HACB_METJA Methanogen homoaconitase small subunit (Gene Name=hacB)