Structure of PDB 3juk Chain A Binding Site BS01

Receptor Information
>3juk Chain A (length=265) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIKKCLFPAAGYGTRFLPITKTIPKEMLPIVDKPLIQYAVEEAMEAGCEV
MAIVTGRNKRSLEDYFDTSYTNKENALKSIRNIIEKCCFSYVRQKQMKGL
GHAILTGEALIGNEPFAVILADDLCISHDHPSVLKQMTSLYQKYQCSIVA
IEEVALEEVSKYGVIRGEWLEEGVYEIKDMVEKPNQEDAPSNLAVIGRYI
LTPDIFEILSETKPGKNNEIQITDALRTQAKRKRIIAYQFKGKRYDCGSV
EGYIEASNAYYKKRL
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 chain3juk Chain A Residue 282 [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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PDB3juk Structural basis for the reaction mechanism of UDP-glucose pyrophosphorylase
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A10 G11 E26 Q102 M105 G107 L108 A111 D131 Y170 G171 E190 K191 V203
Binding residue
(residue number reindexed from 1)		A10 G11 E26 Q94 M97 G99 L100 A103 D123 Y162 G163 E182 K183 V195
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=4.89,Kd=12.9uM
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
Biological Process
GO:0006011 UDP-glucose metabolic process
GO:0009058 biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3juk, PDBe:3juk, PDBj:3juk
PDBsum3juk
PubMed20238176
UniProtO25363

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