Structure of PDB 3vva Chain A Binding Site BS03

Receptor Information
>3vva Chain A (length=266) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPVWGHTQLNRLSFLETVPVVPLRVSDESSEDRPTWSLPDIENVAITHKK
PNGLVDTLAYRSVRTCRWLFDTFSLYRFGSITESKVISRCLFLETVAGVP
GMVGGMLRHLSSLRYMTRDKGWINTLLVEAENERMHLMTFIELRQPGLPL
RVSIIITQAIMYLFLLVAYVISPRFVHRFVGYLEEEAVITYTGVMRAIDE
GRLRPTKNDVPEVARVYWNLSKNATFRDLINVIRADEAEHRVVNHTFADM
HEKRLQNSVNPFVVLK
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 chain3vva 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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PDB3vva Structure of the trypanosome cyanide-insensitive alternative oxidase
Resolution2.59 Å
Binding residue
(original residue number in PDB)		C95 R96 F99 R118 F121 L122 L212 E215 A216 T219
Binding residue
(residue number reindexed from 1)		C66 R67 F70 R89 F92 L93 L183 E186 A187 T190
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.32,IC50=0.48nM
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:3vva, PDBe:3vva, PDBj:3vva
PDBsum3vva
PubMed23487766
UniProtQ26710|AOX_TRYBB Alternative oxidase, mitochondrial (Gene Name=AOX)

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