Structure of PDB 4u3f Chain C Binding Site BS03

Receptor Information
>4u3f 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 IDY52
InChIInChI=1S/C20H19NO4S2/c1-23-11-16(19(22)25-3)15-7-5-4-6-13(15)12-26-20-21-17-10-14(24-2)8-9-18(17)27-20/h4-11H,12H2,1-3H3/b16-11+
InChIKeyOMGAIUZPUSZZME-LFIBNONCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COC=C(c1ccccc1CSc2nc3cc(ccc3s2)OC)C(=O)OC
OpenEye OEToolkits 1.9.2CO/C=C(\c1ccccc1CSc2nc3cc(ccc3s2)OC)/C(=O)OC
CACTVS 3.385COC=C(C(=O)OC)c1ccccc1CSc2sc3ccc(OC)cc3n2
ACDLabs 12.01O=C(OC)\C(=C\OC)c1ccccc1CSc2nc3cc(OC)ccc3s2
CACTVS 3.385CO/C=C(/C(=O)OC)c1ccccc1CSc2sc3ccc(OC)cc3n2
FormulaC20 H19 N O4 S2
Namemethyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate
ChEMBL
DrugBank
ZINCZINC000116142445
PDB chain4u3f 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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PDB4u3f Rational Design of Highly Potent and Slow-Binding Cytochrome bc1 Inhibitor as Fungicide by Computational Substitution Optimization
Resolution3.2312 Å
Binding residue
(original residue number in PDB)		M125 A126 F129 Y132 G143 A144 I147 K270 P271 E272 Y274 F275
Binding residue
(residue number reindexed from 1)		M125 A126 F129 Y132 G143 A144 I147 K270 P271 E272 Y274 F275
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.39,Ki=4.1nM
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:4u3f, PDBe:4u3f, PDBj:4u3f
PDBsum4u3f
PubMed
UniProtP18946|CYB_CHICK Cytochrome b (Gene Name=MT-CYB)

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