Structure of PDB 3k6j Chain A Binding Site BS01

Receptor Information

>3k6j Chain A (length=430) Species: 6239 (Caenorhabditis elegans)

HHSTGENLYFQGSEVRSYLMEAHSLAGQWSLPNDRGDHTNSEAYDVNSVA
IIGGGTMGKAMAICFGLAGIETFLVVRNEQRCKQELEVMYAREKSFKRLN
DKRIEKINANLKITSDFHKLSNCDLIVESVIEDMKLKKELFANLENICKS
TCIFGTNTSSLDLNEISSVLRDPSNLVGIHFFNPANVIRLVEIIYGSHTS
SQAIATAFQACESIKKLPVLVGNCKSFVFNRLLHVYFDQSQKLMYEYGYL
PHQIDKIITNFGFLMGPMTVADMNGFDVMEKLKKENGLEPNPIEKEMWRL
KRYGRKTNKGFYKYDDKTQRKENDTEMEQIIRRVAKSNIQIINDQDVINF
MLYPTVNEGYRCIEEGVISNESLIDIMFILGFGWPIHSGGPMRFGKTEGL
DKIANMLVHWSSLEPKESAYIVADALKTAN

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: 3k6j Chain A Residue 800

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3k6j Crystal structure of the dehydrogenase part of multifuctional enzyme 1 from C.elegans
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): H-5 H173 E185 C217
• Binding residue (residue number reindexed from 1): H2 H180 E192 C224
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S152 H173 E185 N223
• Catalytic site (residue number reindexed from 1): S159 H180 E192 N230

Gene Ontology

Molecular Function

• GO:0003857 3-hydroxyacyl-CoA dehydrogenase activity
• GO:0016491 oxidoreductase activity
• GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
• GO:0046872 metal ion binding
• GO:0070403 NAD+ binding

Biological Process

• GO:0006631 fatty acid metabolic process
• GO:0006635 fatty acid beta-oxidation

Cellular Component

• GO:0005777 peroxisome

External links

• PDB: RCSB:3k6j, PDBe:3k6j, PDBj:3k6j
• PDBsum: 3k6j
• UniProt: O17762