Structure of PDB 2fug Chain J Binding Site BS02

Receptor Information
>2fug Chain J (length=432) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGLDPRFERTLYAHVGKEGSWTLDYYLRHGGYETAKRVLKEKTPDEVIEE
VKRSGLRGRGGAGFPTGLKWSFMPKDDGKQHYLICNADESEPGSFKDRYI
LEDVPHLLIEGMILAGYAIRATVGYIYVRGEYRRAADRLEQAIKEARARG
YLGKNLFGTDFSFDLHVHRGAGAYICGEETALMNSLEGLRANPRLKPPFP
AQSGLWGKPTTINNVETLASVVPIMERGADWFAQMGTEQSKGMKLYQISG
PVKRPGVYELPMGTTFRELIYEWAGGPLEPIQAIIPGGSSTPPLPFTEEV
LDTPMSYEHLQAKGSMLGTGGVILIPERVSMVDAMWNLTRFYAHESCGKC
TPCREGVAGFMVNLFAKIGTGQGEEKDVENLEALLPLIEGRSFCPLADAA
VWPVKGSLRHFKDQYLALAREKRPVPRPSLWR
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 chain2fug Chain Q Residue 500 [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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PDB2fug Structure of the hydrophilic domain of respiratory complex I from Thermus thermophilus.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		G64 K75 N92 D94 E95 S96 Y180 G183 E184 N219 N220
Binding residue
(residue number reindexed from 1)		G58 K69 N86 D88 E89 S90 Y174 G177 E178 N213 N214
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.-
Gene Ontology
Molecular Function
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0010181 FMN binding
GO:0046872 metal ion binding
GO:0048038 quinone binding
GO:0051287 NAD binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0045271 respiratory chain complex I

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2fug, PDBe:2fug, PDBj:2fug
PDBsum2fug
PubMed16469879
UniProtQ56222|NQO1_THET8 NADH-quinone oxidoreductase subunit 1 (Gene Name=nqo1)

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