Structure of PDB 7r46 Chain H Binding Site BS01

Receptor Information
>7r46 Chain H (length=312) 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
TEGESELVYAAGPFALFFMAEYANIIMMNIFTAILFLGTSHNPHMPELYT
INFTIKSLLLTMSFLWIRASYPRFRYDQLMHLLWKNFLPLTLALCMWHVS
LPILTSGIPPQT
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 chain7r46 Chain H Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7r46 Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		T21 E24 R25 L55 F224 Y228
Binding residue
(residue number reindexed from 1)		T21 E24 R25 L55 F218 Y222
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:7r46, PDBe:7r46, PDBj:7r46
PDBsum7r46
PubMed36701435
UniProtP03887|NU1M_BOVIN NADH-ubiquinone oxidoreductase chain 1 (Gene Name=MT-ND1)

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