Structure of PDB 7es2 Chain A Binding Site BS02

Receptor Information
>7es2 Chain A (length=405) Species: 39947 (Oryza sativa Japonica Group) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHVVICPWLAFGALLPCLDLAQRLASRGHRVSFVSTPRNISRLPPVRPAL
APLVAFVALPLPRVEGLPDGAESTNDVPHDRPDMVELHRRAFDGLAAPFS
EFLGTACADWVIVDVFHHWAAAAALEHKVPCAMMLLGSAHMIASIADMSL
AERFSLTLSRSSLVVGRSCVEFEPETVPLLSTLRGKPITFLGLMPPLHEG
RREDGEDATVRWLDAQPAKSVVYVALGSEVPLGVEKVHELALGLELAGTR
FLWALRKPTGVSDADLLPAGFEERTRGRGVVATRWVPQMSILAHAAVGAF
LTHCGWNSTIEGLMFGHPLIMLPIFGDQGPNARLIEAKNAGLQVARNDGD
GSFDREGVAAAIRAVAVEEESSKVFQAKAKKLQEIVADMACHERYIDGFI
QQLRS
Ligand information
Ligand IDJDO
InChIInChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3/t19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,47-,48-,49-,50+/m1/s1
InChIKeyRPYRMTHVSUWHSV-CUZJHZIBSA-N
SMILES
SoftwareSMILES
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[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O
OpenEye OEToolkits 2.0.7C[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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
OpenEye OEToolkits 2.0.7CC12CCCC(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)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O
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[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O
FormulaC50 H80 O28
Namerebaudioside D
ChEMBLCHEMBL3286747
DrugBank
ZINC
PDB chain7es2 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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PDB7es2 Catalytic flexibility of rice glycosyltransferase OsUGT91C1 for the production of palatable steviol glycosides.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		W22 G26 A27 H93 D128 V129 M155 L204 A205 E283 G380
Binding residue
(residue number reindexed from 1)		W8 G12 A13 H79 D114 V115 M141 L150 A151 E229 G326
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008194 UDP-glycosyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0035251 UDP-glucosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7es2, PDBe:7es2, PDBj:7es2
PDBsum7es2
PubMed34857750
UniProtQ0DPB7

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