Structure of PDB 7es0 Chain A Binding Site BS01

Receptor Information
>7es0 Chain A (length=407) Species: 39947 (Oryza sativa Japonica Group) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHVVICPWLAFGHLLPCLDLAQRLASRGHRVSFVSTPRNISRLPPVRPAL
APLVAFVALPLPRVEGLPDGAESTNDVPHDRPDMVELHRRAFDGLAAPFS
EFLGTACADWVIVDVFHHWAAAAALEHKVPCAMMLLGSAHMIASIADRRM
SLAERFSLTLSRSSLVVGRSCVEFEPETVPLLSTLRGKPITFLGLMPPLH
EGRREDGEDATVRWLDAQPAKSVVYVALGSEVPLGVEKVHELALGLELAG
TRFLWALRKPTGVSDADLLPAGFEERTRGRGVVATRWVPQMSILAHAAVG
AFLTHCGWNSTIEGLMFGHPLIMLPIFGDQGPNARLIEAKNAGLQVARND
GDGSFDREGVAAAIRAVAVEEESSKVFQAKAKKLQEIVADMACHERYIDG
FIQQLRS
Ligand information
Ligand ID3E6
InChIInChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(58)30(54)26(50)20(14-47)63-38)23(43)6-10-44(17,16-43)67-39-35(65-37-33(57)29(53)25(49)19(13-46)62-37)31(55)27(51)21(64-39)15-60-36-32(56)28(52)24(48)18(12-45)61-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39+,41-,42-,43-,44+/m1/s1
InChIKeySPYZRRVRFHDMJY-QMEMPQSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)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]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH](O)[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
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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[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
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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)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
FormulaC44 H70 O23
NameRebaudioside A2
ChEMBL
DrugBank
ZINC
PDB chain7es0 Chain A 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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PDB7es0 Catalytic flexibility of rice glycosyltransferase OsUGT91C1 for the production of palatable steviol glycosides.
Resolution1.395 Å
Binding residue
(original residue number in PDB)		W22 H27 H93 V129 F130 M155 R162 L204 A205 E283 F379
Binding residue
(residue number reindexed from 1)		W8 H13 H79 V115 F116 M141 R148 L152 A153 E231 F327
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:7es0, PDBe:7es0, PDBj:7es0
PDBsum7es0
PubMed34857750
UniProtQ0DPB7

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