Structure of PDB 8e9h Chain H Binding Site BS01

Receptor Information
>8e9h Chain H (length=395) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTHPDPTLFGHDPWWLMLAKAVAIFVFLLLTVLSAILIERKLLGRMQMRF
GPNRVGPAGLLQSLADGIKLALKEGLVPAGVDKPIYLLAPVISVIPAFVA
FSVIPLGGAVSVFGHRTPLQLTDLPVAVLFILAATSIGVYGIVLAGWASG
STYPLLGGLRSSAQVVSYEIAMGLSFVAVFLYAGTMSTSGIVAAQDRTWF
VFLLLPSFLVYVVSMVGETNRAPFDLPEAEGELVGGFHTEYSSLKFAMFM
LAEYVNMTTVSALATTMFLGGWHAPFPFNLIDGANSGWWPLLWFTAKVWT
FMFLYFWLRATLPRLRYDQFMALGWKVLIPVSLLWIMVVAITRSLRQHGE
GTWAAWLLTAAVVVVVALIWGLATSLRRRTVQPPPPQSTGAYPVP
Ligand information
Ligand IDMQ9
InChIInChI=1S/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26-,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+
InChIKeyWCRXHNIUHQUASO-ABFXHILCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2ccccc2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
CACTVS 3.341CC(C)=CCCC(/C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(\C)/CC\C=C(/C)\CCC=C(C)C
ACDLabs 10.04O=C2c1c(cccc1)C(=O)C(=C2C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC/C=C(/C)CC\C=C(/C)CC\C=C(/C)C
CACTVS 3.341CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O
FormulaC56 H80 O2
NameMENAQUINONE-9
ChEMBL
DrugBank
ZINCZINC000098209188
PDB chain8e9h Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8e9h Structure of mycobacterial respiratory complex I.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L29 L33 R40 G67 L244 R309
Binding residue
(residue number reindexed from 1)		L29 L33 R40 G67 L244 R309
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.-
Gene Ontology
Molecular Function
GO:0003954 NADH dehydrogenase activity
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:0048038 quinone binding
Biological Process
GO:0009060 aerobic respiration
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8e9h, PDBe:8e9h, PDBj:8e9h
PDBsum8e9h
PubMed36952383
UniProtA0QU29|NUOH_MYCS2 NADH-quinone oxidoreductase subunit H (Gene Name=nuoH)

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