Structure of PDB 6kvl Chain A Binding Site BS02

Receptor Information
>6kvl Chain A (length=448) Species: 55670 (Stevia rebaudiana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRRIILFPVPFQGHINPILQLANVLYSKGFSITIFHTNFNKPKTSNYPHF
TFRFILDNDPQDERISNLPTHGPLAGMRIPIINEHGADELRRELELLMLA
SEEDEEVSCLITDALWYFAQSVADSLNLRRLVLMTSSLFNFHAHVSLPQF
DELGYLDPDDKTRLEEQASGFPMLKVKDIKSAYSNWQILKEILGKMIKQT
KASSGVIWNSFKELEESELETVIREIPAPSFLIPLPKHLTASSSSLLDHD
RTVFQWLDQQPPSSVLYVSFGSTSEVDEKDFLEIARGLVDSKQSFLWVVR
PGFVKGSTWVEPLPDGFLGERGRIVKWVPQQEVLAHGAIGAFWTHSGWNS
TLESVCEGVPMIFSDFGLDQPLNARYMSDVLKVGVYLENGWERGEIANAI
RRVMVDEEGEYIRQNARVLKQKADVSLMKGGSSYESLESLVSYISSLT
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 chain6kvl Chain A Residue 502 [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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PDB6kvl Structural Insights into the Catalytic Mechanism of a Plant Diterpene Glycosyltransferase SrUGT76G1.
Resolution1.998 Å
Binding residue
(original residue number in PDB)		F23 H26 P85 L86 G88 T147 S148 H156 N197 L201 W360 L380 D381 Q382
Binding residue
(residue number reindexed from 1)		F11 H14 P73 L74 G76 T135 S136 H144 N185 L189 W348 L368 D369 Q370
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:6kvl, PDBe:6kvl, PDBj:6kvl
PDBsum6kvl
PubMed33404544
UniProtQ6VAB4|U76G1_STERE UDP-glycosyltransferase 76G1 (Gene Name=UGT76G1)

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