Structure of PDB 7tce Chain K Binding Site BS03

Receptor Information
>7tce Chain K (length=429) Species: 1063 (Cereibacter sphaeroides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIPHDHYEPRTGIEKWLHSRLPIVALAYDTIMIPTPRNLNWMWIWGVVLA
FCLVLQIVTGIVLAMHYTPHVDLAFASVEHIMRNVNGGFMLRYLHANGAS
LFFIAVYLHIFRGLYYGSYKAPREVTWIVGMLIYLAMMATAFMGYVLPWG
QMSFWGATVITGLFGAIPGIGHSIQTWLLGGPAVDNATLNRFFSLHYLLP
FVIAALVAIHIWAFHSTGNNNPTGVEVRRTSKAEAQKDTVPFWPYFIIKD
VFALAVVLLVFFAIVGFMPNYLGHPDNYIEANPLSTPAHIVPEWYFLPFY
AILRAFTADVWVVQIANFISFGIIDAKFFGVLAMFGAILVMALVPWLDTS
PVRSGRYRPMFKIYFWLLAADFVILTWVGAQQTTFPYDWISLIASAYWFA
YFLVILPILGAIEKPVAPPATIEEDFNAH
Ligand information
Ligand IDAOQ
InChIInChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-
InChIKeyKUCQYCKVKVOKAY-CTYIDZIISA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1)C4CCC(C=3C(=O)c2ccccc2C(=O)C=3O)CC4
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)C(=C(C2=O)O)C3CCC(CC3)c4ccc(cc4)Cl
CACTVS 3.385OC1=C([C@H]2CC[C@@H](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O
CACTVS 3.385OC1=C([CH]2CC[CH](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O
FormulaC22 H19 Cl O3
Name2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione;
Atovaquone
ChEMBLCHEMBL1450
DrugBankDB01117
ZINCZINC000116473771
PDB chain7tce Chain K Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7tce Crystal structure of delta sub IV Rhodobacter Sphaeroides bc1 with the antimalarial drug atovaquone.
Resolution3.85 Å
Binding residue
(original residue number in PDB)		M140 G158 V161 I162 I292 P294 F298 F301 Y302 M336 F337
Binding residue
(residue number reindexed from 1)		M138 G156 V159 I160 I290 P292 F296 F299 Y300 M334 F335
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:0046872 metal ion binding
Biological Process
GO:0022904 respiratory electron transport chain
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0045275 respiratory chain complex III

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7tce, PDBe:7tce, PDBj:7tce
PDBsum7tce
PubMed
UniProtQ02761|CYB_CERSP Cytochrome b (Gene Name=petB)

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