Structure of PDB 8sy9 Chain B Binding Site BS02

Receptor Information
>8sy9 Chain B (length=361) Species: 262724 (Thermus thermophilus HB27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WVKILSVVGARPQFIKAAAVSRVLRASPGVREVLVHTGQHYDDNMSQVFF
EELEIPDPDYHLGIGGGTHGQNTGRMLEAIEGVLLKEKPDWVLVYGNTDS
TLAGALAAVKLHIPVAHVEAGLRSFNRRMPEEINRILTDHASDLLFAPTE
TAVQNLLREGIPENRIHLVGDVMYDAALHYGAKAERKSRILERLGLQAKG
YVLATIHRAENTDDQERLRVILEALAEVHQEVPVVFPVHPRTRKRAEAFG
LGSYLEKVVALEPVGYLDMVMLEKNARLIVTDSGGVQKEAYFYRVPCVTV
REETEWVELLKAEWNYLAAPQNAKDLALTILHRMRTKGVEIDLYGDGRAS
QKISDFLRKVG
Ligand information
Ligand IDUD1
InChIInChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyLFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
FormulaC17 H27 N3 O17 P2
NameURIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
ChEMBLCHEMBL388154
DrugBankDB03397
ZINCZINC000008551100
PDB chain8sy9 Chain B Residue 401 [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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PDB8sy9 Structural analysis of a bacterial UDP-sugar 2-epimerase reveals the active site architecture before and after catalysis.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		P13 Q40 H41 Y42 D43 G67 T99 D100 E132 H208 R209 H240 P241 R242
Binding residue
(residue number reindexed from 1)		P12 Q39 H40 Y41 D42 G66 T98 D99 E131 H207 R208 H239 P240 R241
Annotation score3
Enzymatic activity
Enzyme Commision number 5.1.3.14: UDP-N-acetylglucosamine 2-epimerase (non-hydrolyzing).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0008761 UDP-N-acetylglucosamine 2-epimerase activity
GO:0016853 isomerase activity

View graph for
Molecular Function
External links
PDB RCSB:8sy9, PDBe:8sy9, PDBj:8sy9
PDBsum8sy9
PubMed37660908
UniProtQ72KY0

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