Structure of PDB 5zdq Chain C Binding Site BS03

Receptor Information
>5zdq Chain C (length=266) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VWGHTQLNRLSFLETVPVVPLRVSDESSEDRPTWSLPDIENVAITHKKPN
GLVDTLAYRSVRTCRWLFDTFSLYRFGSITESKVISRCLFLETVAGVPGM
VGGMLRHLSSLRYMTRDKGWINTLLVEAENERMHLMTFIELRQPGLPLRV
SIIITQAIMYLFLLVAYVISPRFVHRFVGYLEEEAVITYTGVMRAIDEGR
LRPTKNDVPEVARVYWNLSKNATFRDLINVIRADEAEHRVVNHTFADMHE
KRLQNSVNPFVVLKKN
Ligand information
Ligand IDRNB
InChIInChI=1S/C18H23ClO3/c1-11(2)6-5-7-12(3)8-9-14-17(21)15(10-20)13(4)16(19)18(14)22/h6,8,10,21-22H,5,7,9H2,1-4H3/b12-8+
InChIKeyUEUMAXMCCDEOIJ-XYOKQWHBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
CACTVS 3.370CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CCC=C(C)C)O)C=O
OpenEye OEToolkits 1.7.6Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C)O)C=O
ACDLabs 12.01Clc1c(c(c(O)c(c1O)C\C=C(/C)CC\C=C(/C)C)C=O)C
FormulaC18 H23 Cl O3
Name3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde;
Colletochlorin B
ChEMBLCHEMBL4294528
DrugBank
ZINC
PDB chain5zdq Chain C Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5zdq Insights into the ubiquinol/dioxygen binding and proton relay pathways of the alternative oxidase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F99 R118 L122 L212 E215 A216 T219 Y220
Binding residue
(residue number reindexed from 1)		F68 R87 L91 L181 E184 A185 T188 Y189
Annotation score1
Binding affinityBindingDB: IC50=4.0nM
Enzymatic activity
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0008199 ferric iron binding
GO:0009916 alternative oxidase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0010230 alternative respiration
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5zdq, PDBe:5zdq, PDBj:5zdq
PDBsum5zdq
PubMed30910528
UniProtQ26710|AOX_TRYBB Alternative oxidase, mitochondrial (Gene Name=AOX)

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