Structure of PDB 5gn6 Chain C Binding Site BS01

Receptor Information
>5gn6 Chain C (length=513) Species: 31285 (Trypanosoma brucei gambiense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATMKYVGSIDQGTTSTRFIIFDERQRPVSVHQVPHTQHTPHPGWLEHDPM
EIFRSACKCMSVAIAKLRQKDASFRKIEAIGITNQRETTVAWDRVTKEPL
CYAPVWNDLRTYDITKKVTAELGGGDSMFASKITGLPVSTYFAAFKMRWM
LENVPAVADACRRGTLCFGTIDTWLMYKLSGGKAFVTDVTNASRTFLMDL
RTRKWSPELCEKLKIPMETLPEIRSNSELFGYVETDECGVAAALNERTPI
MGSIGDQQSALFGNMCFEKGEAKNTYGTGCFLLMNVGEEARFSKHGLLST
VGFQVGRDGPCYYALEGAIACAGATVEWMRRNMNLFSHITECEKLARSVP
GTQGIVFVPAFSGLLAPYWDPSARGTIVGMTLKTTRAHVIRAALQAIALQ
LNDVVGSMKRDAGLNLSSLRVDGGLSKNGLLMEIQASLLGVDILVPSMHE
TTALGAALCAGLAAGVWTSLEEVKAVSRRENSWKTVSPSGSAMEREAMIA
EWREALKRTKWAK
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 chain5gn6 Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5gn6 Discovery of trypanocidal coumarins with dual inhibition of both the glycerol kinase and alternative oxidase ofTrypanosoma brucei brucei.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y139 F279 L296 E314 A316
Binding residue
(residue number reindexed from 1)		Y141 F281 L298 E316 A318
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.30: glycerol kinase.
Gene Ontology
Molecular Function
GO:0004370 glycerol kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006071 glycerol metabolic process
GO:0006072 glycerol-3-phosphate metabolic process
GO:0006641 triglyceride metabolic process
GO:0016310 phosphorylation
GO:0019563 glycerol catabolic process
GO:0046167 glycerol-3-phosphate biosynthetic process
Cellular Component
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5gn6, PDBe:5gn6, PDBj:5gn6
PDBsum5gn6
PubMed31525300
UniProtD3KVM3

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