Structure of PDB 3hf3 Chain D Binding Site BS02

Receptor Information

>3hf3 Chain D (length=348) Species: 37636 (Thermus scotoductus)

ALLFTPLELGGLRLKNRLAMSPMCQYSATLEGEVTDWHLLHYPTRALGGV
GLILVEATAVEPLGRISPYDLGIWSEDHLPGLKELARRIREAGAVPGIQL
AHAGRKAGTARPWEGGKPLGWRVVGPSPIPFDEGYPVPEPLDEAGMERIL
QAFVEGARRALRAGFQVIELHMAHGYLLSSFLSPLSNQRTDAYGGSLENR
MRFPLQVAQAVREVVPRELPLFVRVSATDWGEGGWSLEDTLAFARRLKEL
GVDLLDCSSGGVVLRVRIPLAPGFQVPFADAVRKRVGLRTGAVGLITTPE
QAETLLQAGSADLVLLGRVLLRDPYFPLRAAKALGVAPEVPPQYQRGF

Ligand information

• Ligand ID: SO4
• InChI: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
• InChIKey: QAOWNCQODCNURD-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: [O-]S(=O)(=O)[O-]
  CACTVS 3.341: [O-][S]([O-])(=O)=O
  ACDLabs 10.04: [O-]S([O-])(=O)=O
• Formula: O4 S
• Name: SULFATE ION
• DrugBank: DB14546
• PDB chain: 3hf3 Chain D Residue 1104

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3hf3 Crystal structure of a thermostable old yellow enzyme from Thermus scotoductus SA-01
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): H172 H175 Y177
• Binding residue (residue number reindexed from 1): 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:3hf3, PDBe:3hf3, PDBj:3hf3
• PDBsum: 3hf3
• PubMed: 20138824
• UniProt: B0JDW3