Structure of PDB 6jem Chain C Binding Site BS01

Receptor Information
>6jem Chain C (length=436) Species: 3527 (Phytolacca americana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEMEAPLIVIVPSPGMGHLIPLVEFAKVLVSRFHFSVSLLLPTTAQPTKA
QTTLLNSLPSSVSHNFLPTVDPAHLPDGVAHEVTISLTHAHSLSSIRAAL
GSLAQQAQVVALITDLFGTGLYTVARDLGIPPYLYFTSTAMCLLFLFHLP
KLDETVSCEYRDMPEPLVLPGCVPLHGKDFVDPAQDRQDQAYHVLLDHVK
RYVLAEGIFVNTFVDLEPGAIKTLQTEDPNVPPVYPVGPIIQSSDCLKWL
DRQPSGSVLFVSFGSGGTLSNEQLNELAIGLEISGHRFLWVVRFGFLPTG
FVDRIKDRGLLVPSWAPQIKVLSHGSTGGFLTHCGWNSTLESIVNGVPLI
VWPLYAEQRMNAVMLNQGLKVALRPNASQRGLVEADEIARVVKELMDGDE
GKKARYKMRELSDSAKRVTSENGESTKLLSEVASKW
Ligand information
Ligand IDU2F
InChIInChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1
InChIKeyNGTCPFGWXMBZEP-NQQHDEILSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1F)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)F)O)O
CACTVS 3.341OC[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](F)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1=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)F)O)O
CACTVS 3.341OC[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](F)[CH](O)[CH]1O
FormulaC15 H23 F N2 O16 P2
NameURIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE
ChEMBLCHEMBL593830
DrugBankDB03488
ZINCZINC000016051573
PDB chain6jem Chain C 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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PDB6jem An Ambidextrous Polyphenol GlycosyltransferasePaGT2 fromPhytolacca americana.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		T137 W343 A344 Q346 G363 W364 N365 S366 E369 Y383 E385 Q386
Binding residue
(residue number reindexed from 1)		T137 W315 A316 Q318 G335 W336 N337 S338 E341 Y355 E357 Q358
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.1.-
Gene Ontology
Molecular Function
GO:0008194 UDP-glycosyltransferase activity
GO:0016757 glycosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:6jem, PDBe:6jem, PDBj:6jem
PDBsum6jem
PubMed32525309
UniProtB5MGN7

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