Structure of PDB 3wag Chain B Binding Site BS01

Receptor Information
>3wag Chain B (length=401) Species: 1944 (Streptomyces halstedii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVLMTVFANRSHLYNMVPLAWALTTAGHEVHIASHPDNVQAISDSGLTA
VPVGNDLNIMAALTLNETRPEKLTWQYIHDVFAQYSQIYEYMADSTMTAD
LVAHARQWQPDLVIWDALTYAGPIAAEAVGAPHVRMLFGLDQWGRMRDHF
NRLTGERAADDRHDPLADWLATKGEPHGVAFTESLVTGTTTLAVAPPWMS
FPSEQPALSMRHLPFNGPAVLPDWLREAPSRPRVCLTLGLTLRELNVTLA
DFVNAVADIDADVVATFSAEQVAEIGDLPDNVRAVDFVPLHALLPSCAAI
VHHGGGGTRTNAIRYGVPQLIVPNWLWDEGYVAERFAERGAALVTEVPDL
TPDRLRDQLRRLIAEPSFKAAAEQIQKEYDALPSLTETVGELVRVAERGR
S
Ligand information
Ligand IDTYD
InChIInChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyUJLXYODCHAELLY-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H16 N2 O11 P2
NameTHYMIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL259724
DrugBankDB03103
ZINCZINC000008215882
PDB chain3wag Chain B Residue 500 [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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PDB3wag Crystal Structure of Glycosyltransferase VinC Involved in the Biosynthesis of Vicenistatin
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N230 F304 V305 L307 H320 G322 G324 T325
Binding residue
(residue number reindexed from 1)		N216 F287 V288 L290 H303 G305 G307 T308
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008194 UDP-glycosyltransferase activity
GO:0016740 transferase activity
GO:0016757 glycosyltransferase activity
GO:0016758 hexosyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3wag, PDBe:3wag, PDBj:3wag
PDBsum3wag
PubMed
UniProtQ76KZ6

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