Structure of PDB 4pd4 Chain C Binding Site BS03

Receptor Information
>4pd4 Chain C (length=385) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFM
AMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKG
LYYGSYRSPRVTLWNVGVIIFILTIATAFLGYCCVYGQMSHWGATVITNL
FSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMA
LHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNT
LGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAIL
VLLVLPFTDRSVVRGNTFKVLSKFFFFIFVFNFVLLGQIGACHVEVPYVL
MGQIATFIYFAYFLIIVPVISTIENVLFYIGRVNK
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 chain4pd4 Chain C Residue 4003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pd4 Structural analysis of atovaquone-inhibited cytochrome bc1 complex reveals the molecular basis of antimalarial drug action.
Resolution3.04 Å
Binding residue
(original residue number in PDB)		G143 V146 I147 I269 P271 L275 Y279
Binding residue
(residue number reindexed from 1)		G143 V146 I147 I269 P271 L275 Y279
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H202 S206 K228 D229 E272
Catalytic site (residue number reindexed from 1) H202 S206 K228 D229 E272
Enzyme Commision number 7.1.1.8: quinol--cytochrome-c reductase.
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:0006122 mitochondrial electron transport, ubiquinol to cytochrome c
GO:0009060 aerobic respiration
GO:0022904 respiratory electron transport chain
GO:0045333 cellular respiration
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner 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:4pd4, PDBe:4pd4, PDBj:4pd4
PDBsum4pd4
PubMed24893593
UniProtP00163|CYB_YEAST Cytochrome b (Gene Name=COB)

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