Structure of PDB 7r4c Chain H Binding Site BS01
Receptor Information
>7r4c Chain H (length=308) Species:
9913
(Bos taurus) [
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MFMINILMLIIPILLAVAFLTLVERKVLGYMQLRKGPNVVGPYGLLQPIA
DAIKLFIKEPLRPATSSASMFILAPIMALGLALTMWIPLPMPYPLINMNL
GVLFMLAMSSLAVYSILWSGWASNSKYALIGALRAVAQTISYEVTLAIIL
LSVLLMSGSFTLSTLITTQEQMWLILPAWPLAMMWFISTLAETNRAPFDL
TEGESAAGPFALFFMAEYANIIMMNIFTAILFLGTSHNPHMPELYTINFT
IKSLLLTMSFLWIRASYPRFRYDQLMHLLWKNFLPLTLALCMWHVSLPIL
TSGIPPQT
Ligand information
Ligand ID
I49
InChI
InChI=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)
InChIKey
ZTSDUAUVRSWDNM-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
[H]/N=C(\N)/N/C(=N\[H])/NCCc1ccc(c(c1)Cl)I
CACTVS 3.385
NC(=N)NC(=N)NCCc1ccc(I)c(Cl)c1
OpenEye OEToolkits 2.0.7
c1cc(c(cc1CCNC(=N)NC(=N)N)Cl)I
Formula
C10 H13 Cl I N5
Name
1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine
ChEMBL
DrugBank
ZINC
PDB chain
7r4c Chain H Residue 602 [
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Receptor-Ligand Complex Structure
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PDB
7r4c
Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Resolution
2.3 Å
Binding residue
(original residue number in PDB)
E24 P48 L55 F224 M225
Binding residue
(residue number reindexed from 1)
E24 P48 L55 F214 M215
Annotation score
1
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:7r4c
,
PDBe:7r4c
,
PDBj:7r4c
PDBsum
7r4c
PubMed
36701435
UniProt
P03887
|NU1M_BOVIN NADH-ubiquinone oxidoreductase chain 1 (Gene Name=MT-ND1)
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