Structure of PDB 3tgu Chain C Binding Site BS03

Receptor Information
>3tgu Chain C (length=380) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAPNIRKSHPLLKMINNSLIDLPAPSNISAWWNFGSLLAVCLMTQILTGL
LLAMHYTADTSLAFSSVAHTCRNVQYGWLIRNLHANGASFFFICIFLHIG
RGLYYGSYLYKETWNTGVILLLTLMATAFVGYVLPWGQMSFWGATVITNL
FSAIPYIGHTLVEWAWGGFSVDNPTLTRFFALHFLLPFAIAGITIIHLTF
LHESGSNNPLGISSDSDKIPFHPYYSFKDILGLTLMLTPFLTLALFSPNL
LGDPENFTPANPLVTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAASVL
ILFLIPFLHKSKQRTMTFRPLSQTLFWLLVANLLILTWIGSQPVEHPFII
IGQMASLSYFTILLILFPTIGTLENKMLNY
Ligand information
Ligand IDWF3
InChIInChI=1S/C22H19F3N2O4/c1-13-8-9-17-18(10-13)26-19(22(23,24)25)20(27-17)31-11-14-6-4-5-7-15(14)16(12-29-2)21(28)30-3/h4-10,12H,11H2,1-3H3/b16-12+
InChIKeyGJLNLJPTCNQCFH-FOWTUZBSSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COC=C(C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc2C(F)(F)F
CACTVS 3.370CO\C=C(\C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc2C(F)(F)F
ACDLabs 12.01O=C(OC)\C(=C\OC)c1ccccc1COc2nc3ccc(cc3nc2C(F)(F)F)C
OpenEye OEToolkits 1.7.2Cc1ccc2c(c1)nc(c(n2)OCc3ccccc3C(=COC)C(=O)OC)C(F)(F)F
OpenEye OEToolkits 1.7.2Cc1ccc2c(c1)nc(c(n2)OCc3ccccc3/C(=C\OC)/C(=O)OC)C(F)(F)F
FormulaC22 H19 F3 N2 O4
Namemethyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate
ChEMBLCHEMBL4522237
DrugBank
ZINCZINC000095921153
PDB chain3tgu Chain C Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tgu Computational discovery of picomolar Q(o) site inhibitors of cytochrome bc1 complex.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M125 F129 Y132 G143 A144 I147 K270 P271 E272 Y274 F275 A278 Y279
Binding residue
(residue number reindexed from 1)		M125 F129 Y132 G143 A144 I147 K270 P271 E272 Y274 F275 A278 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 ?
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
Biological Process
GO:0006122 mitochondrial electron transport, ubiquinol to cytochrome c
GO:0006979 response to oxidative stress
GO:0022904 respiratory electron transport chain
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005737 cytoplasm
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:3tgu, PDBe:3tgu, PDBj:3tgu
PDBsum3tgu
PubMed22690928
UniProtP18946|CYB_CHICK Cytochrome b (Gene Name=MT-CYB)

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