Structure of PDB 4aws Chain A Binding Site BS02

Receptor Information

>4aws Chain A (length=364) Species: 211586 (Shewanella oneidensis MR-1)

TQSLFQPITLGALTLKNRIVMPPLTRSRASQPGDVANHMMAIYYAQRASA
GLIVSEGTQISPTAKGYAWTPGIYTPEQIAGWRIVTEAVHAKGCAIFAQL
WHVGRVTHPDNIDGQQPISSSTLKAENVKVFVDNGSDEPGFVDVAVPRAM
TKADIAQVIADYRQAALNAMEAGFDGIELHAANGYLINQFIDSEANNRSD
EYGGSLENRLRFLDEVVAALVDAIGAERVGVRLAPLTTLNGTVDADPILT
YTAAAALLNKHRIVYLHIAEVDWDDAPDTPVSFKRALREAYQGVLIYAGR
YNAEKAEQAINDGLADMIGFGRPFIANPDLPERLRHGYPLAEHVPATLFG
GGEKGLTDYPTYQA

Ligand information

• Ligand ID: 01F
• InChI: InChI=1S/C3H6O3/c1-2-6-3(4)5/h2H2,1H3,(H,4,5)
• InChIKey: CQDGTJPVBWZJAZ-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(O)OCC
  OpenEye OEToolkits 1.7.0: CCOC(=O)O
  CACTVS 3.370: CCOC(O)=O
• Formula: C3 H6 O3
• Name: ethyl hydrogen carbonate
• PDB chain: 4aws Chain A Residue 504

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4aws Modulation of Isoalloxazine Ring Planarity Influences Fmn Electronic Properties in Old Yellow Enzymes
• Resolution: 1.0 Å
• Binding residue (original residue number in PDB): S206 R210
• Binding residue (residue number reindexed from 1): S205 R209
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T26 H181 N184 Y186 R233 N241
• Catalytic site (residue number reindexed from 1): T25 H180 N183 Y185 R232 N240
• Enzyme Commision number: 1.6.99.1: NADPH dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0010181 FMN binding
• GO:0016491 oxidoreductase activity

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:4aws, PDBe:4aws, PDBj:4aws
• PDBsum: 4aws
• UniProt: Q8EEC8