Structure of PDB 2bmq Chain A Binding Site BS02

Receptor Information

>2bmq Chain A (length=437) Species: 58226 (Comamonas sp. JS765)

YQNLVSEAGLTQKLLIHGDKELFQHELKTIFARNWLFLTHDSLIPSPGDY
VKAKMGVDEVIVSRQNDGSVRAFLNVCRHRGKTLVHAEAGNAKGFVCGYH
GWGYGSNGELQSVPFEKELYGDAIKKKCLGLKEVPRIESFHGFIYGCFDA
EAPPLIDYLGDAAWYLEPTFKYSGGLELVGPPGKVVVKANWKSFAENFVG
DGYHVGWTHAAALRAGQSVFSSIAGNAKLPPEGAGLQMTSKYGSGMGVFW
GYYSGNFSADMIPDLMAFGAAKQEKLAKEIGDVRARIYRSFLNGTIFPNN
SFLTGSAAFRVWNPIDENTTEVWTYAFVEKDMPEDLKRRVADAVQRSIGP
AGFWESDDNENMETMSQNGKKYQSSNIDQIASLGFGKDVYGDECYPGVVG
KSAIGETSYRGFYRAYQAHISSSNWAEFENASRNWHI

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: 2bmq Chain A Residue 1441

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2bmq Structural insight into the dioxygenation of nitroarene compounds: the crystal structure of nitrobenzene dioxygenase.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): H206 H211 D360
• Binding residue (residue number reindexed from 1): H204 H209 D358
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H102 D203 H206 H211 D360
• Catalytic site (residue number reindexed from 1): H100 D201 H204 H209 D358

Gene Ontology

Molecular Function

• GO:0005506 iron ion binding
• GO:0005515 protein binding
• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity
• GO:0051537 2 iron, 2 sulfur cluster binding

Biological Process

• GO:0009056 catabolic process
• GO:0044237 cellular metabolic process

External links

• PDB: RCSB:2bmq, PDBe:2bmq, PDBj:2bmq
• PDBsum: 2bmq
• PubMed: 15854650
• UniProt: Q8RTL4