Structure of PDB 2bmr Chain A Binding Site BS03

Receptor Information

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

YQNLVSEAGLTQKLLIHGDKELFQHELKTIFARNWLFLTHDSLIPSPGDY
VKAKMGVDEVIVSRQNDGSVRAFLNVCRHRGKTLVHAEAGNAKGFVCGYH
GWGYGSNGELQSVPFEKELYGDAIKKKCLGLKEVPRIESFHGFIYGCFDA
EAPPLIDYLGDAAWYLEPTFKYSGGLELVGPPGKVVVKANWKSFAENFVG
DGYHVGWTHAAALRAGQSVFSSIAGNAKLPPEGAGLQMTSKYGSGMGVFW
GYYSGNFSADMIPDLMAFGAAKQEKLAKEIGDVRARIYRSFLNGTIFPNN
SFLTGSAAFRVWNPIDENTTEVWTYAFVEKDMPEDLKRRVADAVQRSIGP
AGFWESDDNENMETMSQNGKKYQSSNIDQIASLGFGKDVYGDECYPGVVG
KSAIGETSYRGFYRAYQAHISSSNWAEFENASRNWHI

Ligand information

• Ligand ID: 3NT
• InChI: InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
• InChIKey: QZYHIOPPLUPUJF-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: Cc1cccc(c1)[N+]([O-])=O
  ACDLabs 10.04: O=[N+]([O-])c1cccc(c1)C
  OpenEye OEToolkits 1.5.0: Cc1cccc(c1)[N+](=O)[O-]
• Formula: C7 H7 N O2
• Name: 3-NITROTOLUENE
• ChEMBL: CHEMBL114059
• ZINC: ZINC000001700066
• PDB chain: 2bmr Chain A Residue 1442

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2bmr Structural insight into the dioxygenation of nitroarene compounds: the crystal structure of nitrobenzene dioxygenase.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): F200 D203 H206 V207 N258 F293 N295
• Binding residue (residue number reindexed from 1): F198 D201 H204 V205 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:2bmr, PDBe:2bmr, PDBj:2bmr
• PDBsum: 2bmr
• PubMed: 15854650
• UniProt: Q8RTL4