Structure of PDB 1kqc Chain B Binding Site BS02

Receptor Information

>1kqc Chain B (length=216) Species: 550 (Enterobacter cloacae)

DIISVALKRHSTKAFDASKKLTAEEAEKIKTLLQYSPSSTNSQPWHFIVA
STEEGKARVAKSAAGTYVFNERKMLDASHVVVFCAKTAMDDAWLERVVDQ
EEADGRFNTPEAKAANHKGRTYFADMHRVDLKDDDQWMAKQVYLNVGNFL
LGVGAMGLDAVPIEGFDAAILDEEFGLKEKGFTSLVVVPVGHHSVEDFNA
TLPKSRLPLSTIVTEC

Ligand information

• Ligand ID: ACT
• InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
• InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-M
• SMILES:
  ACDLabs 10.04: [O-]C(=O)C
  OpenEye OEToolkits 1.5.0: CC(=O)[O-]
  CACTVS 3.341: CC([O-])=O
• Formula: C2 H3 O2
• Name: ACETATE ION
• DrugBank: DB14511
• PDB chain: 1kqc Chain B Residue 523

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1kqc Structures of nitroreductase in three states: effects of inhibitor binding and reduction.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): T41 F124
• Binding residue (residue number reindexed from 1): T40 F123
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): K14 K74 E165
• Catalytic site (residue number reindexed from 1): K13 K73 E164
• Enzyme Commision number: 1.-.-.-

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

Biological Process

• GO:0046256 2,4,6-trinitrotoluene catabolic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:1kqc, PDBe:1kqc, PDBj:1kqc
• PDBsum: 1kqc
• PubMed: 11805110
• UniProt: Q01234|NFSB_ENTCL Oxygen-insensitive NAD(P)H nitroreductase (Gene Name=nfsB)