Structure of PDB 4hkv Chain A Binding Site BS03

Receptor Information

>4hkv Chain A (length=446) Species: 69011 (Pseudomonas sp. C18)

MNYNNKILVSESGLSQKHLIHGDEELFQHELKTIFARNWLFLTHDSLIPA
PGDYVTAKMGIDEVIVSRQNDGSIRAFLNVCRHRGKTLVSVEAGNAKGFV
CSYHGWGFGSNGELQSVPFEKDLYGESLNKKCLGLKEVARVESFHGFIYG
CFDQEAPPLMDYLGDAAWYLEPMFKHSGGLELVGPPGKVVIKANWKAPAE
NFVGDAYHVGWTHASSLRSGESIFSSLAGNAALPPEGAGLQMTSKYGSGM
GVLWDGYSGVHSADLVPELMAFGGAKQERLNKEIGDVRARIYRSHLNCTV
FPNNSMLTCSGVFKVWNPIDANTTEVWTYAIVEKDMPEDLKRRLADSVQR
TFGPAGFWESDDNDNMETASQNGKKYQSRDSDLLSNLGFGEDVYGDAVYP
GVVGKSAIGETSYRGFYRAYQAHVSSSNWAEFEHASSTWHTELTKT

Ligand information

• Ligand ID: UNU
• InChI: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
• InChIKey: KXDAEFPNCMNJSK-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)C(=O)N
  ACDLabs 10.04: O=C(N)c1ccccc1
  CACTVS 3.341: NC(=O)c1ccccc1
• Formula: C7 H7 N O
• Name: BENZAMIDE
• ChEMBL: CHEMBL267373
• ZINC: ZINC000000152996
• PDB chain: 4hkv Chain A Residue 1006

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4hkv Naphthalene 1,2-Dioxygenase bound to benzamide
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): N201 H208 H295 N297
• Binding residue (residue number reindexed from 1): N201 H208 H295 N297
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H104 D205 H208 H213 D362
• Catalytic site (residue number reindexed from 1): H104 D205 H208 H213 D362
• Enzyme Commision number: 1.14.12.12: naphthalene 1,2-dioxygenase.

Gene Ontology

Molecular Function

• GO:0005506 iron ion binding
• GO:0018625 naphthalene 1,2-dioxygenase activity
• 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:4hkv, PDBe:4hkv, PDBj:4hkv
• PDBsum: 4hkv
• PubMed: 28989720
• UniProt: P0A111|NDOB_PSEU8 Naphthalene 1,2-dioxygenase system, large oxygenase component (Gene Name=doxB)