Structure of PDB 7o0t Chain D Binding Site BS01

Receptor Information
>7o0t Chain D (length=354) Species: 326427 (Chloroflexus aggregans DSM 9485) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQPHLFTPLTIGSVTLRNRIGMSPMCQYSAVDGFPTDWHLMHLGARAAGG
VGLIILEATAVSPEGRISPFDLGIWSDDHIAALSRIVKLIESLGAVAGIQ
LAHAGRKASVGRPWEGGKPIAPANGGWPVVGPTAEPFAPGYPTPIPLDAA
GIARVVADFATATKRARAAGFRWIEIHAAHGYLLHNFLSPLGNDRNDEYG
GDLRGRVRLLSEVTAAVRAEWPSDLPLAVRLSCSDWTPEGLTIADTVEVA
RMLREQGVDLIDCSSGGIAPGITIPVGEGYQVPFAAQVRREANIATAAVG
LITRPEHADAIVRNGDADLVLLGRELLRDPHWPLRAARALGHDLAPPPQY
LRAW
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 chain7o0t Chain D Residue 401 [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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PDB7o0t A New Thermophilic Ene-Reductase from the Filamentous Anoxygenic Phototrophic Bacterium Chloroflexus aggregans .
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S23 P24 M25 C26 A58 Q100 H177 H180 R230 V299 L301 G323 R324
Binding residue
(residue number reindexed from 1)		S23 P24 M25 C26 A58 Q100 H177 H180 R230 V299 L301 G323 R324
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C26 H177 H180 Y182 R230 P238
Catalytic site (residue number reindexed from 1) C26 H177 H180 Y182 R230 P238
Enzyme Commision number 1.6.99.1: NADPH dehydrogenase.
Gene Ontology
Molecular Function
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:7o0t, PDBe:7o0t, PDBj:7o0t
PDBsum7o0t
PubMed33925162
UniProtB8G5D6|CAOYE_CHLAD NADPH dehydrogenase (Gene Name=Cagg_2779)

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