Structure of PDB 8e9g Chain F Binding Site BS03

Receptor Information
>8e9g Chain F (length=435) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPLTPVLSRFWDEPEPWTLETYRRHDGYQGLQRALSMGPDDVIAFVKDSG
LRGRGGAGFPTGTKWSFIPQERGDQPAGGPAAKPHYLVINADESEPGTCK
DIPLLLTTPHFLVEGAIIAAYAIRARHAFIYVRGEVLPVLRRLQAAVAEA
YAAGYLGTDIMGSGFDLDLIVHAGAGAYICGEETALLDSLEGRRGQPRLR
PPFPAVAGLYACPTVVNNVESIASVPPIMVNGVDWFRSMGSEKSPGFTLY
SLSGHVTRPGQYEAPLGITLRELLEYAGGVRAGHQLKFWTPGGSSTPLLT
AEHLDVPLDYEGMASVGSMLGTKALQIFDETTCVVRAVRRWTQFYAHESC
GKCTPCREGTYWLAQIYARLENGAGTEADIDKLLDISDNIFGKSFCALGD
GAASPIMSSIKHFRDEYVAHLDGGCPFDPHASTLM
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 chain8e9g Chain F Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8e9g Structure of mycobacterial respiratory complex I.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G54 R55 G56 K65 N91 D93 Y179 G182 E183 N218 N219 L399
Binding residue
(residue number reindexed from 1)		G53 R54 G55 K64 N90 D92 Y178 G181 E182 N217 N218 L398
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.-
Gene Ontology
Molecular Function
GO:0003954 NADH dehydrogenase activity
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0048038 quinone binding
GO:0051287 NAD binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0045333 cellular respiration
GO:1902600 proton transmembrane transport
Cellular Component
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:8e9g, PDBe:8e9g, PDBj:8e9g
PDBsum8e9g
PubMed36952383
UniProtA0QU31

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