Structure of PDB 3f2v Chain A Binding Site BS01

Receptor Information
>3f2v Chain A (length=174) Species: 158 (Treponema denticola) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKTLIILAHPNISQSTVHKHWSDAVRQHTDRFTVHELYAVYPQGKIDVAA
EQKLIETHDSLVWQFPIYWFNCPPLLKQWLDEVLTYGWAYGSKGKALKGR
KIALAVSLGAPAADYRADGAVGCSVAEVLRPFELTAKYCNADYRPPFTFH
TSEAARQEVERSARDYLAWLDALQ
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 chain3f2v Chain A Residue 201 [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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PDB3f2v Crystal structure of the general stress protein 14 (TDE0354) in complex with FMN from Treponema denticola, Northeast Structural Genomics Consortium Target TdR58.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H10 S16 T17 V18 H19 I68 Y69 W70 F71 S108 L109 G110 Y116
Binding residue
(residue number reindexed from 1)		H9 S15 T16 V17 H18 I67 Y68 W69 F70 S107 L108 G109 Y115
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G110 Y116 V122
Catalytic site (residue number reindexed from 1) G109 Y115 V121
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0009055 electron transfer activity
GO:0010181 FMN binding
Biological Process
GO:0032414 positive regulation of ion transmembrane transporter activity

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3f2v, PDBe:3f2v, PDBj:3f2v
PDBsum3f2v
PubMed
UniProtQ73QT9

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