Structure of PDB 4xj2 Chain A Binding Site BS01

Receptor Information
>4xj2 Chain A (length=162) Species: 318586 (Paracoccus denitrificans PD1222) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEITFHPAARLLREALGRFATGVTVVTTAGPQGPLGMTVNSFSSVSLEPP
LVLWCPARTSARHAAFAEAGAWSVHVLGSEQLETCLRFTRGGRQFEGLDT
VLTPEGVPVIPGVAARFDCAAHAAHEAGDHSVLIGRVLRVTVAGPGDHPL
VFAAGRFGQFEP
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 chain4xj2 Chain A Residue 501 [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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PDB4xj2 Biochemical properties and crystal structure of the flavin reductase FerA from Paracoccus denitrificans.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T54 V55 N56 S57 P72 A73 T105 R106 F168
Binding residue
(residue number reindexed from 1)		T38 V39 N40 S41 P56 A57 T89 R90 F152
Annotation score2
Binding affinityMOAD: Kd=3.7uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0010181 FMN binding
GO:0016646 oxidoreductase activity, acting on the CH-NH group of donors, NAD or NADP as acceptor
GO:0042602 riboflavin reductase (NADPH) activity

View graph for
Molecular Function
External links
PDB RCSB:4xj2, PDBe:4xj2, PDBj:4xj2
PDBsum4xj2
PubMed27296958
UniProtA1B5I2

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