Structure of PDB 5nmi Chain P Binding Site BS03

Receptor Information
>5nmi Chain P (length=372) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HPLMKIVNNAFIDLPAPSNISSWWNFGSLLGICLILQILTGLFLAMHYTS
DTTTAFSSVTHICRDVNYGWIIRYMHANGASMFFICLYMHVGRGLYYGSY
TFLETWNIGVILLLTVMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIG
TNLVEWIWGGFSVDKATLTRFFAFHFILPFIIMAIAMVHLLFLHETGSNN
PTGISSDVDKIPFHPYYTIKDILGALLLILALMLLVLFAPDLLGDPDNYT
PANPLNTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAFSILILALIPLL
HTSKQRSMMFRPLSQCLFWALVADLLTLTWIGGQPVEHPYITIGQLASVL
YFLLILVLMPTAGTIENKLLKW
Ligand information
Ligand IDMJM
InChIInChI=1S/C22H21NO2/c1-15-21(22(24)19-9-5-6-10-20(19)23-15)16-11-13-18(14-12-16)25-17-7-3-2-4-8-17/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3/t19-/m0/s1
InChIKeyHIEQRZFLXIDNCA-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=C(C(=O)[CH]2CCCCC2=N1)c3ccc(Oc4ccccc4)cc3
OpenEye OEToolkits 2.0.6CC1=C(C(=O)C2CCCCC2=N1)c3ccc(cc3)Oc4ccccc4
CACTVS 3.385CC1=C(C(=O)[C@H]2CCCCC2=N1)c3ccc(Oc4ccccc4)cc3
FormulaC22 H21 N O2
Name(4aS)-2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydroquinolin-4(4aH)-one
ChEMBL
DrugBank
ZINC
PDB chain5nmi Chain P Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5nmi New paradigms for understanding and step changes in treating active and chronic, persistent apicomplexan infections.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		F18 L21 I27 G38 L197 S205 F220
Binding residue
(residue number reindexed from 1)		F11 L14 I20 G31 L190 S198 F213
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008121 ubiquinol-cytochrome-c reductase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0048039 ubiquinone binding
Biological Process
GO:0006122 mitochondrial electron transport, ubiquinol to cytochrome c
GO:0022904 respiratory electron transport chain
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0016020 membrane
GO:0031966 mitochondrial membrane
GO:0045275 respiratory chain complex III

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5nmi, PDBe:5nmi, PDBj:5nmi
PDBsum5nmi
PubMed27412848
UniProtP00157|CYB_BOVIN Cytochrome b (Gene Name=MT-CYB)

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