Structure of PDB 2acw Chain A Binding Site BS01

Receptor Information
>2acw Chain A (length=461) Species: 3880 (Medicago truncatula) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSDINKNSELIFIPAPGIGHLASALEFAKLLTNHDKNLYITVFCIKFPGM
PFADSYIKSVLASQPQIQLIDLPEVEPPPQELLKSPEFYILTFLESLIPH
VKATIKTILSNKVVGLVLDFFCVSMIDVGNEFGIPSYLFLTSNVGFLSLM
LSLKNRQIEEVFDDSDRDHQLLNIPGISNQVPSNVLPDACFNKDGGYIAY
YKLAERFRDTKGIIVNTFSDLEQSSIDALYDHDEKIPPIYAVGPLLDLKG
QPNPKLDQAQHDLILKWLDEQPDKSVVFLCFGSMGVSFGPSQIREIALGL
KHSGVRFLWSNSAEKKVFPEGFLEWMELEGKGMICGWAPQVEVLAHKAIG
GFVSHCGWNSILESMWFGVPILTWPIYAEQQLNAFRLVKEWGVGLGLRVD
YRKGSDVVAAEEIEKGLKDLMDKDSIVHKKVQEMKEMSRNAVVDGGSSLI
SVGKLIDDITG
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 chain2acw Chain A Residue 900 [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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PDB2acw Crystal Structures of a Multifunctional Triterpene/Flavonoid Glycosyltransferase from Medicago truncatula.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I20 G21 C282 S285 W339 A340 Q342 H357 G359 W360 N361 S362 E365 Y379 A380 E381 Q382
Binding residue
(residue number reindexed from 1)		I18 G19 C280 S283 W337 A338 Q340 H355 G357 W358 N359 S360 E363 Y377 A378 E379 Q380
Annotation score4
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:2acw, PDBe:2acw, PDBj:2acw
PDBsum2acw
PubMed16214900
UniProtQ5IFH7

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