Structure of PDB 3q1g Chain B Binding Site BS01

Receptor Information

>3q1g Chain B (length=468) Species: 59406 (Aromatoleum evansii)

ERIPNNVNLNENKTLQRALEQWQPSFLNWWDDMGPENSSNYDVYLRTAVS
VDPKGWADFGYVKMHDYRWGIFLAPQEGEKKITFGEHKGQDVWQEVPGEY
RSTLRRIIVTQGDTEPASVEQQRHLGLTAPSLYDLRNLFQVNVEEGRHLW
AMVYLLHAHFGRDGREEGEALLERRSGDEDNPRILTAFNEKTPDWLSFFM
FTFITDRDGKFQLASLAESAFDPLARTCKFMLTEEAHHLFVGESGIARVI
QRTCEVMKELGTDDPAKLRAAGVIDLPTLQKYLNFHYSVTSDLYGAEISS
NAATYYTNGLKGRFEEEKIGDDHKLQNSEYEVMDVAGDKILTRHVPALSA
LNERLRDDWITDVQAGVDRWNRIPAKFGFDFRFTLPHKGFHRKIGMFADV
HVSPDGRLISEAEWTHQHKNWLPTESDRLYVHSLMGRCLEPGKFANWIAA
PARGINNQPVNFEYVRFN

Ligand information

• Ligand ID: FE
• InChI: InChI=1S/Fe/q+3
• InChIKey: VTLYFUHAOXGGBS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: [Fe+3]
• Formula: Fe
• Name: FE (III) ION
• DrugBank: DB13949
• PDB chain: 3q1g Chain B Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3q1g Structure and Mechanism of the Diiron Benzoyl-Coenzyme A Epoxidase BoxB.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): E120 E150 H153 E240
• Binding residue (residue number reindexed from 1): E115 E145 H148 E235
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.14.13.208: benzoyl-CoA 2,3-epoxidase.

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity

Biological Process

• GO:0009056 catabolic process
• GO:0010124 phenylacetate catabolic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:3q1g, PDBe:3q1g, PDBj:3q1g
• PDBsum: 3q1g
• PubMed: 21632537
• UniProt: Q9AIX7|BOXB_AROEV Benzoyl-CoA oxygenase component B (Gene Name=boxB)