Structure of PDB 5gn9 Chain A Binding Site BS03

Receptor Information
>5gn9 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 ID6Y0
InChIInChI=1S/C13H14O4/c1-2-3-4-8-7-11(15)17-13-9(8)5-6-10(14)12(13)16/h5-7,14,16H,2-4H2,1H3
InChIKeyGDGBIWNBPUQGGZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CCCCC1=CC(=O)Oc2c1ccc(c2O)O
CACTVS 3.385CCCCC1=CC(=O)Oc2c(O)c(O)ccc12
FormulaC13 H14 O4
Name4-butyl-7,8-bis(oxidanyl)chromen-2-one
ChEMBL
DrugBank
ZINCZINC000002865681
PDB chain5gn9 Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5gn9 Discovery of trypanocidal coumarins with dual inhibition of both the glycerol kinase and alternative oxidase ofTrypanosoma brucei brucei.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		R96 L122 E123 L212 E213 A216 T219 Y220 E266
Binding residue
(residue number reindexed from 1)		R65 L91 E92 L181 E182 A185 T188 Y189 E235
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:5gn9, PDBe:5gn9, PDBj:5gn9
PDBsum5gn9
PubMed31525300
UniProtQ26710|AOX_TRYBB Alternative oxidase, mitochondrial (Gene Name=AOX)

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