Structure of PDB 5gn5 Chain B Binding Site BS02

Receptor Information
>5gn5 Chain B (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 IDGOL
InChIInChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
InChIKeyPEDCQBHIVMGVHV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(CO)O)O
ACDLabs 12.01
CACTVS 3.370		OCC(O)CO
FormulaC3 H8 O3
NameGLYCEROL;
GLYCERIN;
PROPANE-1,2,3-TRIOL
ChEMBLCHEMBL692
DrugBankDB09462
ZINCZINC000000895048
PDB chain5gn5 Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5gn5 Discovery of trypanocidal coumarins with dual inhibition of both the glycerol kinase and alternative oxidase ofTrypanosoma brucei brucei.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		R84 E85 W104 D254
Binding residue
(residue number reindexed from 1)		R86 E87 W106 D256
Annotation score5
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:5gn5, PDBe:5gn5, PDBj:5gn5
PDBsum5gn5
PubMed31525300
UniProtD3KVM3

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