Structure of PDB 4awu Chain A Binding Site BS02

Receptor Information

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

TQSLFQPITLGALTLKNRIVMPPLTRSRASQPGDVANHMMAIYYAQRASA
GLIVSEGTQISPTAKGYAWTPGIYTPEQIAGWRIVTEAVHAKGCAIFAQL
WHVGRVTHPDNIDGQQPISSSTLKAENVKVFVDNGSDEPGFVDVAVPRAM
TKADIAQVIADYRQAALNAMEAGFDGIELHAANGYLINQFIDSEANNRSD
EYGGSLENRLRFLDEVVAALVDAIGAERVGVRLAPLTTLNGTVDADPILT
YTAAAALLNKHRIVYLHIAEVDWDDAPDTPVSFKRALREAYQGVLIYAGR
YNAEKAEQAINDGLADMIGFGRPFIANPDLPERLRHGYPLAEHVPATLFG
GGEKGLTDYPTYQA

Ligand information

• Ligand ID: 4CH
• InChI: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
• InChIKey: WXNZTHHGJRFXKQ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1O)Cl
  CACTVS 3.341: Oc1ccc(Cl)cc1
  ACDLabs 10.04: Clc1ccc(O)cc1
• Formula: C6 H5 Cl O
• Name: 4-chlorophenol
• ChEMBL: CHEMBL57053
• DrugBank: DB13154
• ZINC: ZINC000000001885
• PDB chain: 4awu Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4awu Modulation of Isoalloxazine Ring Planarity Influences Fmn Electronic Properties in Old Yellow Enzymes
• Resolution: 1.69 Å
• Binding residue (original residue number in PDB): T26 H181 N184 Y186 F350
• Binding residue (residue number reindexed from 1): T25 H180 N183 Y185 F349
• 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:4awu, PDBe:4awu, PDBj:4awu
• PDBsum: 4awu
• UniProt: Q8EEC8