Structure of PDB 1sqq Chain C Binding Site BS04

Receptor Information
>1sqq Chain C (length=378) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNIRKSHPLMKIVNNAFIDLPAPSNISSWWNFGSLLGICLILQILTGLFL
AMHYTSDTTTAFSSVTHICRDVNYGWIIRYMHANGASMFFICLYMHVGRG
LYYGSYTFLETWNIGVILLLTVMATAFMGYVLPWGQMSFWGATVITNLLS
AIPYIGTNLVEWIWGGFSVDKATLTRFFAFHFILPFIIMAIAMVHLLFLH
ETGSNNPTGISSDVDKIPFHPYYTIKDILGALLLILALMLLVLFAPDLLG
DPDNYTPANPLNTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAFSILIL
ALIPLLHTSKQRSMMFRPLSQCLFWALVADLLTLTWIGGQPVEHPYITIG
QLASVLYFLLILVLMPTAGTIENKLLKW
Ligand information
Ligand IDOST
InChIInChI=1S/C19H18O3/c1-21-14-18(19(20)22-2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-14H,1-2H3/b13-12+,18-14+
InChIKeyVEJCBCPEURAYAS-MEAXDALNSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OC)\C(=C\OC)c2ccccc2\C=C\c1ccccc1
CACTVS 3.341CO/C=C(/C(=O)OC)c1ccccc1\C=C\c2ccccc2
OpenEye OEToolkits 1.5.0CO\C=C(/c1ccccc1\C=C\c2ccccc2)\C(=O)OC
CACTVS 3.341COC=C(C(=O)OC)c1ccccc1C=Cc2ccccc2
OpenEye OEToolkits 1.5.0COC=C(c1ccccc1C=Cc2ccccc2)C(=O)OC
FormulaC19 H18 O3
NameMETHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}ACRYLATE
ChEMBL
DrugBankDB08330
ZINC
PDB chain1sqq Chain C Residue 384 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1sqq Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F128 Y131 G142 A143 I146 I268 K269 P270 E271 Y273 F274 L294
Binding residue
(residue number reindexed from 1)		F127 Y130 G141 A142 I145 I267 K268 P269 E270 Y272 F273 L293
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.82,Kd=15nM
Enzymatic activity
Catalytic site (original residue number in PDB) H201 S205 K227 D228 E271
Catalytic site (residue number reindexed from 1) H200 S204 K226 D227 E270
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
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Cellular Component
External links
PDB RCSB:1sqq, PDBe:1sqq, PDBj:1sqq
PDBsum1sqq
PubMed15312779
UniProtP00157|CYB_BOVIN Cytochrome b (Gene Name=MT-CYB)

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