Structure of PDB 3hf3 Chain A Binding Site BS01

Receptor Information
>3hf3 Chain A (length=348) Species: 37636 (Thermus scotoductus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALLFTPLELGGLRLKNRLAMSPMCQYSATLEGEVTDWHLLHYPTRALGGV
GLILVEATAVEPLGRISPYDLGIWSEDHLPGLKELARRIREAGAVPGIQL
AHAGRKAGTARPWEGGKPLGWRVVGPSPIPFDEGYPVPEPLDEAGMERIL
QAFVEGARRALRAGFQVIELHMAHGYLLSSFLSPLSNQRTDAYGGSLENR
MRFPLQVAQAVREVVPRELPLFVRVSATDWGEGGWSLEDTLAFARRLKEL
GVDLLDCSSGGVVLRVRIPLAPGFQVPFADAVRKRVGLRTGAVGLITTPE
QAETLLQAGSADLVLLGRVLLRDPYFPLRAAKALGVAPEVPPQYQRGF
Ligand information
Ligand IDFMN
InChIInChI=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
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain3hf3 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3hf3 Crystal structure of a thermostable old yellow enzyme from Thermus scotoductus SA-01
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S22 P23 M24 C25 A58 Q100 H172 H175 R225 V294 L296 G318 R319
Binding residue
(residue number reindexed from 1)		S21 P22 M23 C24 A57 Q99 H171 H174 R224 V293 L295 G317 R318
Annotation score1
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

View graph for
Molecular Function
External links
PDB RCSB:3hf3, PDBe:3hf3, PDBj:3hf3
PDBsum3hf3
PubMed20138824
UniProtB0JDW3

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