Structure of PDB 7r4g Chain H Binding Site BS01

Receptor Information
>7r4g Chain H (length=313) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFMINILMLIIPILLAVAFLTLVERKVLGYMQLRKGPNVVGPYGLLQPIA
DAIKLFIKEPLRPATSSASMFILAPIMALGLALTMWIPLPMPYPLINMNL
GVLFMLAMSSLAVYSILWSGWASNSKYALIGALRAVAQTISYEVTLAIIL
LSVLLMSGSFTLSTLITTQEQMWLILPAWPLAMMWFISTLAETNRAPFDL
TEGESELVSGFAGPFALFFMAEYANIIMMNIFTAILFLGTSHNPHMPELY
TINFTIKSLLLTMSFLWIRASYPRFRYDQLMHLLWKNFLPLTLALCMWHV
SLPILTSGIPPQT
Ligand information
Ligand IDI49
InChIInChI=1S/C10H13ClIN5/c11-7-5-6(1-2-8(7)12)3-4-16-10(15)17-9(13)14/h1-2,5H,3-4H2,(H6,13,14,15,16,17)
InChIKeyZTSDUAUVRSWDNM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/N/C(=N\[H])/NCCc1ccc(c(c1)Cl)I
CACTVS 3.385NC(=N)NC(=N)NCCc1ccc(I)c(Cl)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1CCNC(=N)NC(=N)N)Cl)I
FormulaC10 H13 Cl I N5
Name1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine
ChEMBL
DrugBank
ZINC
PDB chain7r4g Chain H Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7r4g Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A18 P48 L55 F224 M225
Binding residue
(residue number reindexed from 1)		A18 P48 L55 F219 M220
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.2: NADH:ubiquinone reductase (H(+)-translocating).
Gene Ontology
Molecular Function
GO:0003954 NADH dehydrogenase activity
GO:0008137 NADH dehydrogenase (ubiquinone) activity
Biological Process
GO:0009060 aerobic respiration
GO:0032981 mitochondrial respiratory chain complex I assembly
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0016020 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:7r4g, PDBe:7r4g, PDBj:7r4g
PDBsum7r4g
PubMed36701435
UniProtP03887|NU1M_BOVIN NADH-ubiquinone oxidoreductase chain 1 (Gene Name=MT-ND1)

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