Structure of PDB 6ini Chain A Binding Site BS02

Receptor Information
>6ini Chain A (length=450) Species: 55670 (Stevia rebaudiana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRRRIILFPVPFQGHINPILQLANVLYSKGFSITIFHTNFNKPKTSNYPH
FTFRFILDNDPQDERISNLPTHGPLAGMRIPIINEHGADELRRELELLML
ASEEDEEVSCLITDALWYFAQSVADSLNLRRLVLMTSSLFNFHAHVSLPQ
FDELGYLDPDDKTRLEEQASGFPMLKVKDIKSAYSNWQILKEILGKMIKQ
TKASSGVIWNSFKELEESELETVIREIPAPSFLIPLPKHLTASSSSLLDH
DRTVFQWLDQQPPSSVLYVSFGSTSEVDEKDFLEIARGLVDSKQSFLWVV
RPGFVKGSTWVEPLPDGFLGERGRIVKWVPQQEVLAHGAIGAFWTHSGWN
STLESVCEGVPMIFSDFGLDQPLNARYMSDVLKVGVYLENGWERGEIANA
IRRVMVDEEGEYIRQNARVLKQKADVSLMKGGSSYESLESLVSYISSLLE
Ligand information
Ligand IDAUO
InChIInChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
InChIKeyDRSKVOAJKLUMCL-MMUIXFKXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH]5O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)C(O)=O
ACDLabs 12.01OCC1C(O)C(O)C(C(O1)OC2C(C(CO)OC(C2OC3OC(CO)C(C(C3O)O)O)OC76C(=C)/CC5(CCC4C(C(O)=O)(CCCC4(C5CC6)C)C)C7)O)O
OpenEye OEToolkits 2.0.6CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)O
OpenEye OEToolkits 2.0.6C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O
CACTVS 3.385C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(O)=O
FormulaC38 H60 O18
Name(8alpha,9beta,10alpha,13alpha)-13-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}kaur-16-en-18-oic acid
ChEMBL
DrugBank
ZINCZINC000261362000
PDB chain6ini Chain A Residue 503 [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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PDB6ini Hydrophobic recognition allows the glycosyltransferase UGT76G1 to catalyze its substrate in two orientations.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F22 H25 P84 G87 T146 S147 N196 L200 G358 W359 D380 Q381
Binding residue
(residue number reindexed from 1)		F12 H15 P74 G77 T136 S137 N186 L190 G348 W349 D370 Q371
Annotation score5
Enzymatic activity
Enzyme Commision number 2.4.1.-
Gene Ontology
Molecular Function
GO:0008194 UDP-glycosyltransferase activity
GO:0016740 transferase activity
GO:0035251 UDP-glucosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:6ini, PDBe:6ini, PDBj:6ini
PDBsum6ini
PubMed31324778
UniProtQ6VAB4|U76G1_STERE UDP-glycosyltransferase 76G1 (Gene Name=UGT76G1)

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