Structure of PDB 4hm6 Chain A Binding Site BS03

Receptor Information

>4hm6 Chain A (length=446) Species: 69011 (Pseudomonas sp. C18)

MNYNNKILVSESGLSQKHLIHGDEELFQHELKTIFARNWLFLTHDSLIPA
PGDYVTAKMGIDEVIVSRQNDGSIRAFLNVCRHRGKTLVSVEAGNAKGFV
CSYHGWGFGSNGELQSVPFEKDLYGESLNKKCLGLKEVARVESFHGFIYG
CFDQEAPPLMDYLGDAAWYLEPMFKHSGGLELVGPPGKVVIKANWKAPAE
NFVGDAYHVGWTHASSLRSGESIFSSLAGNAALPPEGAGLQMTSKYGSGM
GVLWDGYSGVHSADLVPELMAFGGAKQERLNKEIGDVRARIYRSHLNCTV
FPNNSMLTCSGVFKVWNPIDANTTEVWTYAIVEKDMPEDLKRRLADSVQR
TFGPAGFWESDDNDNMETASQNGKKYQSRDSDLLSNLGFGEDVYGDAVYP
GVVGKSAIGETSYRGFYRAYQAHVSSSNWAEFEHASSTWHTELTKT

Ligand information

• Ligand ID: 16Q
• InChI: InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: DLRJIFUOBPOJNS-UHFFFAOYSA-N
• SMILES:
  : ether
  CACTVS 3.370
  OpenEye OEToolkits 1.7.6: CCOc1ccccc1
• Formula: C8 H10 O
• Name: ethoxybenzene
• ChEMBL: CHEMBL499585
• ZINC: ZINC000001599383
• PDB chain: 4hm6 Chain A Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4hm6 Naphthalene 1,2-Dioxygenase bound to phenetole
• Resolution: 1.499 Å
• Binding residue (original residue number in PDB): N201 H208 H295
• Binding residue (residue number reindexed from 1): N201 H208 H295
• 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:4hm6, PDBe:4hm6, PDBj:4hm6
• PDBsum: 4hm6
• PubMed: 28989720
• UniProt: P0A111|NDOB_PSEU8 Naphthalene 1,2-dioxygenase system, large oxygenase component (Gene Name=doxB)