Structure of PDB 5zdr Chain B Binding Site BS03

Receptor Information
>5zdr Chain B (length=265) 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
KRLQNSVNPFVVLKK
Ligand information
Ligand IDCHW
InChIInChI=1S/C19H25ClO4/c1-11(6-5-7-12(2)14(4)22)8-9-15-18(23)16(10-21)13(3)17(20)19(15)24/h7-8,10,14,22-24H,5-6,9H2,1-4H3/b11-8+,12-7+/t14-/m0/s1
InChIKeyOFCDDOBCQZHXDK-KCURMNHOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/[C@H](C)O)O)C=O
ACDLabs 12.01Clc1c(c(c(O)c(c1O)C\C=C(/C)CC\C=C(/C)C(O)C)C=O)C
OpenEye OEToolkits 1.7.2Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C(C)O)O)C=O
CACTVS 3.370C[CH](O)C(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
CACTVS 3.370C[C@H](O)/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
FormulaC19 H25 Cl O4
Name3-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dien-1-yl]-2-methylbenzaldehyde
ChEMBL
DrugBank
ZINCZINC000095921377
PDB chain5zdr 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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PDB5zdr Insights into the ubiquinol/dioxygen binding and proton relay pathways of the alternative oxidase.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		C95 R96 F99 R118 L122 L212 A216 T219 Y220
Binding residue
(residue number reindexed from 1)		C64 R65 F68 R87 L91 L181 A185 T188 Y189
Annotation score1
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:5zdr, PDBe:5zdr, PDBj:5zdr
PDBsum5zdr
PubMed30910528
UniProtQ26710|AOX_TRYBB Alternative oxidase, mitochondrial (Gene Name=AOX)

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