Structure of PDB 6jen Chain A Binding Site BS02

Receptor Information
>6jen Chain A (length=440) Species: 3527 (Phytolacca americana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APLIVIVPSPGMGHLIPLVEFAKVLVSRFHFSVSLLLPTTAQPTKAQTTL
LNSLPSSVSHNFLPTVDPAHLPVAHEVTISLTHAHSLSSIRAALGSLAQQ
AQVVALITDLFGTGLYTVARDLGIPPYLYFTSTAMCLLFLFHLPKLDETV
SCEYRDMPEPLVLPGCVPLHGKDFVDPAQDRQDQAYHVLLDHVKRYVLAE
GIFVNTFVDLEPGAIKTLQTEDPNVPPVYPVGPIIQSGLDDDSDCLKWLD
RQPSGSVLFVSFGSGGTLSNEQLNELAIGLEISGHRFLWVVRSPPFGFLP
TGFVDRIKDRGLLVPSWAPQIKVLSHGSTGGFLTHCGWNSTLESIVNGVP
LIVWPLYAEQRMNAVMLNQGLKVALRPNASQRGLVEADEIARVVKELMDG
DEGKKARYKMRELSDSAKRVTSENGESTKLLSEVASKWSQ
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 chain6jen 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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PDB6jen An Ambidextrous Polyphenol GlycosyltransferasePaGT2 fromPhytolacca americana.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		G17 T137 Q242 W343 A344 Q346 G363 W364 N365 S366 E369 E385
Binding residue
(residue number reindexed from 1)		G13 T131 Q236 W317 A318 Q320 G337 W338 N339 S340 E343 E359
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:6jen, PDBe:6jen, PDBj:6jen
PDBsum6jen
PubMed32525309
UniProtB5MGN7

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