Structure of PDB 7r45 Chain F Binding Site BS01

Receptor Information
>7r45 Chain F (length=430) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTSFGSLKDEDRIFTNLYGRHDWRLKGAQSRGDWYKTKEILLKGPDWILG
EVKTSGLRGRGGAGFPTGLKWSFMNKPSDGRPKYLVVNADEGEPGTCKDR
EIIRHDPHKLVEGCLVGGRAMGARAAYIYIRGEFYNEASNLQVAIREAYE
AGLIGKNACGSGYDFDVFVVRGAGAYICGEETALIESIEGKQGKPRLKPP
FPADVGVFGCPTTVANVETVAVSPTICRRGGAWFASFGRERNSGTKLFNI
SGHVNNPCTVEEEMSVPLKELIEKHAGGVTGGWDNLLAVIPGGSSTPLIP
KSVCETVLMDFDALIQAQTGLGTAAVIVMDRSTDIVKAIARLIEFYKHES
CGQCTPCREGVDWMNKVMARFVRGDARPAEIDSLWEISKQIEGHTICALG
DGAAWPVQGLIRHFRPELEERMQQFAQQHQ
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 chain7r45 Chain F 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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PDB7r45 Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G67 G69 K78 N96 E99 Y184 G187 E188 N224 T227 A406 L407
Binding residue
(residue number reindexed from 1)		G59 G61 K70 N88 E91 Y176 G179 E180 N216 T219 A398 L399
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.2: NADH:ubiquinone reductase (H(+)-translocating).
Gene Ontology
Molecular Function
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051287 NAD binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006120 mitochondrial electron transport, NADH to ubiquinone
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0045271 respiratory chain complex I

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7r45, PDBe:7r45, PDBj:7r45
PDBsum7r45
PubMed36701435
UniProtP25708|NDUV1_BOVIN NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial (Gene Name=NDUFV1)

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