Structure of PDB 2bkj Chain B Binding Site BS03

Receptor Information
>2bkj Chain B (length=230) Species: 669 (Vibrio harveyi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNTIETILAHRSIRKFTAVPITDEQRQTIIQAGLAASSSSMLQVVSIVRV
TDSEKRNELAQFAGNQAYVESAAEFLVFCIDYQRHATINPDVQADFTELT
LIGAVDSGIMAQNCLLAAESMGLGGVYIGGLRNSAAQVDELLGLPENSAV
LFGMCLGHPDQNPEVKPRLPAHVVVHENQYQELNLDDIQSYDQTMQAYYS
TWSQEVTGKLAGESRPHILPYLNSKGLAKR
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain2bkj Chain B Residue 243 [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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PDB2bkj Unusual folded conformation of nicotinamide adenine dinucleotide bound to flavin reductase P.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		R15 G65 Q67 G131 R225
Binding residue
(residue number reindexed from 1)		R14 G64 Q66 G130 R215
Annotation score3
Enzymatic activity
Enzyme Commision number 1.5.1.38: FMN reductase (NADPH).
Gene Ontology
Molecular Function
GO:0008752 FMN reductase (NAD(P)H) activity
GO:0016491 oxidoreductase activity
GO:0052873 FMN reductase (NADPH) activity
Biological Process
GO:0008218 bioluminescence

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2bkj, PDBe:2bkj, PDBj:2bkj
PDBsum2bkj
PubMed10493573
UniProtQ56691|FRP_VIBHA NADPH-flavin oxidoreductase (Gene Name=frp)

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