Structure of PDB 7va8 Chain B Binding Site BS01

Receptor Information
>7va8 Chain B (length=439) Species: 29780 (Mangifera indica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SCPHVALLLSSGMGHLTPCLRFAATLVQHHCRVTIITNYPTVSVAESRAI
SLLLSDFPQITEKQFHLLPFDPSTANTTDPFFLRWEAIRRSAHLLNPLLS
SISPPLSALVIDSSLVSSFVPVAANLDLPSYVLFTSSTRMCSLEETFPAF
VASLDDVIEIPGFSPVPVSSVPPVFLNLNHLFTTMLIQNGQSFRKANGIL
INTFEALEGGILPGINDKRAADGLPPYCSVGPLLPCKFSAPVKWLDDQPE
GSVVYVSFGSRFALSSEQIKELGDGLIRSGCRFLWVVKCQEDEESLDELL
GRDVLEKIKKYGFVIKNWVNQQEILDHRAVGGFVTHGGWNSSMEAVWHGV
PMLVWPQFGDQKINAEVIERSGLGMWVKRWGWGTQQLVKGEEIGERIKDL
MGNNPLRVRAKTLREEARKAIEVGGSSEKTLKELIENWK
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 chain7va8 Chain B Residue 501 [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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PDB7va8 Directed Evolution of a Plant Glycosyltransferase for Chemo- and Regioselective Glycosylation of Pharmaceutically Significant Flavonoids
Resolution2.85003 Å
Binding residue
(original residue number in PDB)		G22 T143 G280 S281 W343 V344 Q346 H361 G363 W364 N365 S366 E369 D385
Binding residue
(residue number reindexed from 1)		G14 T135 G259 S260 W318 V319 Q321 H336 G338 W339 N340 S341 E344 D360
Annotation score4
Enzymatic activity
Enzyme Commision number 2.4.1.-
Gene Ontology
Molecular Function
GO:0008194 UDP-glycosyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0035251 UDP-glucosyltransferase activity
GO:0042285 xylosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7va8, PDBe:7va8, PDBj:7va8
PDBsum7va8
PubMed
UniProtA0A0M4KE44|CGT_MANIN UDP-glycosyltransferase 13 (Gene Name=CGT)

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