Structure of PDB 3w54 Chain A Binding Site BS03

Receptor Information
>3w54 Chain A (length=264) 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
KRLQNSVNPFVVLK
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 A 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)		V92 C95 R96 R118 L122 M190 L212 A216 T219
Binding residue
(residue number reindexed from 1)		V61 C64 R65 R87 L91 M159 L181 A185 T188
Annotation score1
Binding affinityMOAD: ic50=0.2nM
PDBbind-CN: -logKd/Ki=9.70,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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