Structure of PDB 7w4q Chain A Binding Site BS03
Receptor Information
>7w4q Chain A (length=431) Species:
9823
(Sus scrofa) [
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KKTSFGSLKDEDRIFTNLYGRHDWRLKGAQSRGDWYKTKEILLKGPDWIL
GEVKTSGLRGRGGAGFPTGLKWSFMNKPSDGRPKYLVVNADEGEPGTCKD
REIIRHDPHKLVEGCLVGGRAMGARAAYIYIRGEFYNEASNLQVAIREAY
EAGLIGKNACGSGYDFDVFVVRGAGAYICGEETALIESIEGKQGKPRLKP
PFPADVGVFGCPTTVANVETVAVSPTICRRGGAWFASFGRERNSGTKLFN
ISGHVNHPCTVEEEMSVPLKELIEKHAGGVIGGWDNLLAVIPGGSSTPLI
PKSVCETVLMDFDALVQAQTGLGTAAVIVMDRSTDIVKAIARLIEFYKHE
SCGQCTPCREGVDWMNKVMARFVKGDARPAEIDSLWEISKQIEGHTICAL
GDGAAWPVQGLIRHFRPELEERMQQFALQHQ
Ligand information
Ligand ID
NAI
InChI
InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
BOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
Formula
C21 H29 N7 O14 P2
Name
1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBL
CHEMBL1234616
DrugBank
DB00157
ZINC
ZINC000008215403
PDB chain
7w4q Chain A Residue 503 [
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Receptor-Ligand Complex Structure
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PDB
7w4q
The coupling mechanism of mammalian mitochondrial complex I.
Resolution
3.3 Å
Binding residue
(original residue number in PDB)
G89 A91 F93 K98 E121 E209 F229
Binding residue
(residue number reindexed from 1)
G62 A64 F66 K71 E94 E182 F202
Annotation score
4
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: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:0042775
mitochondrial ATP synthesis coupled electron transport
GO:1902600
proton transmembrane transport
Cellular Component
GO:0005739
mitochondrion
GO:0005743
mitochondrial inner membrane
GO:0005829
cytosol
GO:0045271
respiratory chain complex I
View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:7w4q
,
PDBe:7w4q
,
PDBj:7w4q
PDBsum
7w4q
PubMed
35145322
UniProt
A0A4X1SZP7
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