Structure of PDB 3w54 Chain B Binding Site BS03

Receptor Information
>3w54 Chain B (length=266) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVWGHTQLNRLSFLETVPVVPLRVSDESSEDRPTWSLPDIENVAITHKKP
NGLVDTLAYRSVRTCRWLFDTFSLYRFGSITESKVISRCLFLETVAGVPG
MVGGMLRHLSSLRYMTRDKGWINTLLVEAENERMHLMTFIELRQPGLPLR
VSIIITQAIMYLFLLVAYVISPRFVHRFVGYLEEEAVITYTGVMRAIDEG
RLRPTKNDVPEVARVYWNLSKNATFRDLINVIRADEAEHRVVNHTFADMH
EKRLQNSVNPFVVLKK
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 chain3w54 Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3w54 Structure of the trypanosome cyanide-insensitive alternative oxidase
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R96 R118 L122 L212 A216 T219
Binding residue
(residue number reindexed from 1)		R66 R88 L92 L182 A186 T189
Annotation score1
Binding affinityMOAD: ic50=0.2nM
BindingDB: 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:3w54, PDBe:3w54, PDBj:3w54
PDBsum3w54
PubMed23487766
UniProtQ26710|AOX_TRYBB Alternative oxidase, mitochondrial (Gene Name=AOX)

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