Structure of PDB 4r81 Chain C Binding Site BS01

Receptor Information
>4r81 Chain C (length=197) Species: 79929 (Methanothermobacter marburgensis str. Marburg) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASMHVYILFAHPSRKSFSREVLEAFTEGLSEAGHTYEVGDLYRMNFRSEL
SQEEYLREISQEAGSPLPEDVMEEHERIGRADALAFIYPLWWSDCPAKLK
GWFDRVWTYGYAYFYEERGTRIDIEKAVVLCSAGHTEEDLEGTGIAESMR
SVMLGDRLLGVGVKNVTMEILGGMVPGDDSCREINLMRARRAGRNLE
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 chain4r81 Chain C Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4r81 A novel cytosolic NADH:quinone oxidoreductase from Methanothermobacter marburgensis.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H9 S14 F15 S16 L88 W89 W90 S132 A133 G134 H135
Binding residue
(residue number reindexed from 1)		H11 S16 F17 S18 L90 W91 W92 S132 A133 G134 H135
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G134 L140 A146
Catalytic site (residue number reindexed from 1) G134 L140 A146
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4r81, PDBe:4r81, PDBj:4r81
PDBsum4r81
PubMed25372605
UniProtD9PVS9

[Back to BioLiP]