Structure of PDB 5k1k Chain A Binding Site BS06

Receptor Information

>5k1k Chain A (length=347) Species: 211586 (Shewanella oneidensis MR-1)

SVENLFDTYKLNDTITLKNRILMAPLTRCMADANLVPTDDMVAYYARRAE
AGLIISEATIIRPDAQGYPNTPGIFTQAQIAGWRKVTDAVHANGGKIFVQ
LWHTGRVAHPHFFGGGDVLAPSAQKIEGSVPRMRELTYVTPKAVTVEDIQ
GLVRDYAKAAENVIEAGFDGVEIHGANGYLIDQFLHHDSNRRTDEYGGTP
VNMSRFALEVVDAIIARIGHDRTGLRISPGAYFNMASDSRDRVVFDYLLP
ELEKRDLAFVHIGIFDDSIEFDYLGGTASSYVRAHYGKTLVGVGSYSAET
ASKAIAEDKFDLIAIGRPFIANPDYVAKVRNSEELVAYSDEMLASLI

Ligand information

• Ligand ID: 8K6
• InChI: InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
• InChIKey: RZJRJXONCZWCBN-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385
  OpenEye OEToolkits 1.9.2: CCCCCCCCCCCCCCCCCC
  ACDLabs 12.01: C(CCCCCCCCCCCCCCCC)C
• Formula: C18 H38
• Name: Octadecane;
  N-Octadecane
• ZINC: ZINC000059592152
• PDB chain: 5k1k Chain A Residue 407

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5k1k Structural dissection of Shewanella oneidensis old yellow enzyme 4 bound to a Meisenheimer complex and (nitro)phenolic ligands.
• Resolution: 1.301 Å
• Binding residue (original residue number in PDB): R140 Y240 F241
• Binding residue (residue number reindexed from 1): R132 Y232 F233
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T35 H182 N185 Y187 R234 N242 D275
• Catalytic site (residue number reindexed from 1): T27 H174 N177 Y179 R226 N234 D267
• Enzyme Commision number: 1.5.1.30: flavin reductase (NADPH).

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0010181 FMN binding
• GO:0016491 oxidoreductase activity
• GO:0042602 riboflavin reductase (NADPH) activity

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:5k1k, PDBe:5k1k, PDBj:5k1k
• PDBsum: 5k1k
• PubMed: 28869767
• UniProt: Q8EBV3