Structure of PDB 1bkj Chain A Binding Site BS01

Receptor Information
>1bkj Chain A (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 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 chain1bkj Chain A Residue 241 [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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PDB1bkj Flavin reductase P: structure of a dimeric enzyme that reduces flavin.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H11 R12 S13 R15 Q67 V127 Y128 I129 G130 R169
Binding residue
(residue number reindexed from 1)		H10 R11 S12 R14 Q66 V126 Y127 I128 G129 R168
Annotation score2
Binding affinityMOAD: Kd=0.17uM
PDBbind-CN: -logKd/Ki=6.77,Kd=0.17uM
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:1bkj, PDBe:1bkj, PDBj:1bkj
PDBsum1bkj
PubMed8885832
UniProtQ56691|FRP_VIBHA NADPH-flavin oxidoreductase (Gene Name=frp)

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