Structure of PDB 3hgj Chain A Binding Site BS02

Receptor Information

>3hgj Chain A (length=348) Species: 37636 (Thermus scotoductus)

ALLFTPLELGGLRLKNRLAMSPMCQYSATLEGEVTDWHLLHYPTRALGGV
GLILVEATAVEPLGRISPYDLGIWSEDHLPGLKELARRIREAGAVPGIQL
AHAGRKAGTARPWEGGKPLGWRVVGPSPIPFDEGYPVPEPLDEAGMERIL
QAFVEGARRALRAGFQVIELHMAHGYLLSSFLSPLSNQRTDAYGGSLENR
MRFPLQVAQAVREVVPRELPLFVRVSATDWGEGGWSLEDTLAFARRLKEL
GVDLLDCSSGGVVLRVRIPLAPGFQVPFADAVRKRVGLRTGAVGLITTPE
QAETLLQAGSADLVLLGRVLLRDPYFPLRAAKALGVAPEVPPQYQRGF

Ligand information

• Ligand ID: HBA
• InChI: InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
• InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C=O)O
  CACTVS 3.341: Oc1ccc(C=O)cc1
  ACDLabs 10.04: O=Cc1ccc(O)cc1
• Formula: C7 H6 O2
• Name: P-HYDROXYBENZALDEHYDE
• ChEMBL: CHEMBL14193
• DrugBank: DB03560
• ZINC: ZINC000000156709
• PDB chain: 3hgj Chain A Residue 1101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3hgj Crystal structure of a thermostable old yellow enzyme from Thermus scotoductus SA-01
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): Y27 I67 H172 H175 Y177
• Binding residue (residue number reindexed from 1): Y26 I66 H171 H174 Y176
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C25 H172 H175 Y177 R225 E233
• Catalytic site (residue number reindexed from 1): C24 H171 H174 Y176 R224 E232
• Enzyme Commision number: 1.6.99.1: NADPH dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003959 NADPH dehydrogenase activity
• GO:0010181 FMN binding
• GO:0016491 oxidoreductase activity
• GO:0050661 NADP binding

External links

• PDB: RCSB:3hgj, PDBe:3hgj, PDBj:3hgj
• PDBsum: 3hgj
• PubMed: 20138824
• UniProt: B0JDW3