Structure of PDB 6frn Chain A Binding Site BS01

Receptor Information
>6frn Chain A (length=403) Species: 2186 (Methanothermococcus thermolithotrophicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKADAVKIADGVYWVGVLDWDIRMYHGYTLNGTTYNAYLVFGDDKVALID
NTYPGTSAQMWGRIKDACEKEGREFKIDVIVQNHVEKDHSGALPEIHKKF
PEAPIYCTEVAVEGLVKHFPSLKGAPFKVVKSLESIDLGGKTLTFLEPDS
MFTLYAEEGILFSNDAFGQHLCFTQRFDHEIPENILMDANQKFYANLITP
LSKLVLKKFKEVIELGLLEKIKMIAPSHGQIWTDPMKVIGAYQDFATGKC
KDKVTIVYDTMHGSTQKMAHAFAEGIMSEGVDVKMYFLHNDERSEIVKDI
LDSKAFLLGAPTIYDEPFPSVGDLIYYLKGLKFNRTGLKRLALAFGSMGG
NGGGTKVLAEKLKECGFEVLDEYELYYVPTEDELEKCYNMGKRLAVKVKE
MKT
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 chain6frn 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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PDB6frn Unveiling the Binding Modes of the Crystallophore, a Terbium-based Nucleating and Phasing Molecular Agent for Protein Crystallography.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		T266 M267 H268 S270 T271 P317 T318 I319 Y320 S353 M354 G355 G356 G358 Y383
Binding residue
(residue number reindexed from 1)		T260 M261 H262 S264 T265 P311 T312 I313 Y314 S347 M348 G349 G350 G352 Y377
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0009055 electron transfer activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6frn, PDBe:6frn, PDBj:6frn
PDBsum6frn
PubMed29806881
UniProtA0A452CSW8

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