Structure of PDB 3gue Chain B Binding Site BS01

Receptor Information
>3gue Chain B (length=457) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGAALACLEKMQASGVEEKCIHIFLIQHALVRKGETGYIPEKSISPVESL
PFLALLRQAVVLKLNGGLGTGMGLNGPKSLLQVKNGQTFLDFTALQLEHF
RQVRNVPFMLMNSFSTSGETKNFLRKYPTLYEVFDSDIELMQNRVPKIRQ
DNFFPVTYEADPTCEWVPPGHGDVYTVLYSSGKLDYLLGKGYRYMFISNG
DNLGATLDVRLLDYMHEKQLGFLMEVCRRTESDKKGGHLAYKDVIDRRRF
VLRESAQCPKEDEDSFQNIAKHCFFNTNNIWINLMELKKMMDEQLGVLRL
PVMRNPKTVNPQDSQSTKVYQLEVAMGAAISLFDRSEAVVVPRERFAPVK
TCSDLLALRSDAYQVTEDQRLVLCEERNGKPPAIDLDGEHYKMIDGFEKL
VKGGVPSLRQCTSLTVRGLVEFGADVSVRGNVVIKNLKEEPLIIGSGRVL
DNEVVVV
Ligand information
Ligand IDUPG
InChIInChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
InChIKeyHSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)CO)O)O
CACTVS 3.370OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
FormulaC15 H24 N2 O17 P2
NameURIDINE-5'-DIPHOSPHATE-GLUCOSE;
URIDINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE ESTER
ChEMBLCHEMBL375951
DrugBankDB01861
ZINCZINC000008215472
PDB chain3gue Chain B Residue 492 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3gue Crystal Structure of UDP-glucose phosphorylase from Trypanosoma Brucei, (Tb10.389.0330)
Resolution1.92 Å
Binding residue
(original residue number in PDB)		L81 G83 G84 Q161 P187 G189 H190 N218 K254 G255 G256 E279 F300 N301 N303 F371 K375
Binding residue
(residue number reindexed from 1)		L64 G66 G67 Q142 P168 G170 H171 N199 K235 G236 G237 E254 F275 N276 N278 F346 K350
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.9: UTP--glucose-1-phosphate uridylyltransferase.
Gene Ontology
Molecular Function
GO:0003983 UTP:glucose-1-phosphate uridylyltransferase activity
GO:0016779 nucleotidyltransferase activity
GO:0046872 metal ion binding
GO:0070569 uridylyltransferase activity
Biological Process
GO:0005977 glycogen metabolic process
GO:0006011 UDP-glucose metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0020015 glycosome
GO:0031981 nuclear lumen
GO:0097014 ciliary plasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3gue, PDBe:3gue, PDBj:3gue
PDBsum3gue
PubMed
UniProtQ388T4

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