Structure of PDB 5nux Chain A Binding Site BS01

Receptor Information

>5nux Chain A (length=348) Species: 37636 (Thermus scotoductus)

ALLFTPLELGGLRLKNRLAMSPMDQYSATLEGEVTDWHLLHYPTRALGGV
GLILVEATAVEPLGRTSPYDLGIWSEDHLPGLKELARRIREAGAVPGIQL
AHAGRKAGTARPWEGGKPLGWRVVGPSPIPFDEGYPVPEPLDEAGMERIL
QAFVEGARRALRAGFQVIELHMAHGYLLSSFLSPLSNQRTDAYGGSLENR
MRFPLQVAQAVREVVPRELPLFVRVSATDWGEGGWSLEDTLAFARRLKEL
GVDLLDCSSGGVVLRVRIPLAPGFQVPFADAVRKRVGLRTGAVGLITTPE
QAETLLQAGSADLVLLGRVLLRDPYFPLRAAKALGVAPEVPPQYQRGF

Ligand information

• Ligand ID: FMN
• InChI: InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
• InChIKey: FVTCRASFADXXNN-SCRDCRAPSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
  ACDLabs 12.01: N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
• Formula: C17 H21 N4 O9 P
• Name: FLAVIN MONONUCLEOTIDE;
  RIBOFLAVIN MONOPHOSPHATE
• ChEMBL: CHEMBL1201794
• DrugBank: DB03247
• ZINC: ZINC000003831425
• PDB chain: 5nux Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5nux A robust and stereocomplementary panel of ene-reductase variants for gram-scale asymmetric hydrogenation
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): S22 P23 M24 D25 A58 Q100 H172 H175 R225 V294 G295 L296 G318 R319
• Binding residue (residue number reindexed from 1): S21 P22 M23 D24 A57 Q99 H171 H174 R224 V293 G294 L295 G317 R318
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D25 H172 H175 Y177 R225 E233
• Catalytic site (residue number reindexed from 1): D24 H171 H174 Y176 R224 E232

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:5nux, PDBe:5nux, PDBj:5nux
• PDBsum: 5nux
• UniProt: B0JDW3