Structure of PDB 4l1f Chain A Binding Site BS03

Receptor Information

>4l1f Chain A (length=380) Species: 591001 (Acidaminococcus fermentans DSM 20731)

MDFNLTEDQQMIKDMAAEFAEKFLAPTVEERDKAHIWDRKLIDKMGEAGF
CGICFPEEYGGMGLDVLSYILAVEELSKVDDGTGITLSANVSLCATPIYM
FGTEEQKQKYLAPIAEGTHVGAFGLTEPSAGTDASAQQTTAVLKGDKYIL
NGSKIFITNGKEADTYVVFAMTDKSQGVHGISAFILEKGMPGFRFGKIED
KMGGHTSITAELIFEDCEVPKENLLGKEGEGFKIAMETLDGGRIGVAAQA
LGIAEGALAAAVKYSKEREQFGRSISKFQALQFMMADMATKIEAARYLVY
HAAMLKNEGKPYSEAAAMAKCFASDVAMEVTTDAVQIFGGYGYTVDYPAE
RYMRNAKITQIYEGTNQVMRIVTSRALLRD

Ligand information

• Ligand ID: PDO
• InChI: InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
• InChIKey: YPFDHNVEDLHUCE-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: C(CO)CO
  ACDLabs 11.02
  CACTVS 3.352: OCCCO
• Formula: C3 H8 O2
• Name: 1,3-PROPANDIOL
• ChEMBL: CHEMBL379652
• DrugBank: DB02774
• ZINC: ZINC000001529437
• PDB chain: 4l1f Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4l1f Studies on the Mechanism of Electron Bifurcation Catalyzed by Electron Transferring Flavoprotein (Etf) and Butyryl-CoA Dehydrogenase (Bcd) of Acidaminococcus fermentans.
• Resolution: 1.79 Å
• Binding residue (original residue number in PDB): L5 Q10
• Binding residue (residue number reindexed from 1): L5 Q10
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): L125 T126 G242 E363 R375
• Catalytic site (residue number reindexed from 1): L125 T126 G242 E363 R375

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003995 acyl-CoA dehydrogenase activity
• GO:0016491 oxidoreductase activity
• GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
• GO:0050660 flavin adenine dinucleotide binding

External links

• PDB: RCSB:4l1f, PDBe:4l1f, PDBj:4l1f
• PDBsum: 4l1f
• PubMed: 24379410
• UniProt: D2RL84