Structure of PDB 2bmq Chain A Binding Site BS03

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: NBZ
• InChI: InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
• InChIKey: LQNUZADURLCDLV-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341: [O-][N+](=O)c1ccccc1
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)[N+](=O)[O-]
• Formula: C6 H5 N O2
• Name: NITROBENZENE
• ChEMBL: CHEMBL15750
• ZINC: ZINC000000896426
• PDB chain: 2bmq Chain A Residue 1442

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): N199 F200 H206 N258 F293 N295
• Binding residue (residue number reindexed from 1): N197 F198 H204 N256 F291 N293
• Annotation score: 1

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