Structure of PDB 7vel Chain B Binding Site BS02

Receptor Information
>7vel Chain B (length=449) Species: 3527 (Phytolacca americana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLHVVFFPIMAHGHMIPTLDIARLFAARNVRATIITTPLNAHTFTKAIEG
SPTIHLELFKFPAQDVGLPEGCENLEQALGSSLIEKFFKGVGLLREQLEA
YLEKTRPNCLVADMFFPWATDSAAKFNIPRLVFHGTSFFSLCALEVVRLY
EPHKNVSSDEELFSLPLFPHDIKMMRLQLPEDVWKHEKAEGKTRLKLIKE
SELKSYGVIVNSFYELEPNYAEFFRKELGRRAWNIGPVSLCNREHECLKW
LNSKKKNSVIYICFGSTAHQIAPQLYEIAMALEASGQEFIWVVRDDSWLP
RGFEQRVEGKGLIIRGWAPQVLILEHEAIGAFVTHCGWNSTLEGITAGVP
MVTWPIFAEQFYNEKLVNQILKIGVPVGANKWSRETSIEDVIKKDAIEKA
LREIMVGDEAEERRSRAKKLKEMAWKAVEEGGSSYSDLSALIEELRGYH
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 chain7vel Chain B 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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PDB7vel Structural basis for substrate recognition in the Phytolacca americana glycosyltransferase PaGT3.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H20 W352 A353 Q355 H370 G372 W373 N374 S375 E378 E394 Q395
Binding residue
(residue number reindexed from 1)		H14 W317 A318 Q320 H335 G337 W338 N339 S340 E343 E359 Q360
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.1.-
Gene Ontology
Molecular Function
GO:0008194 UDP-glycosyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0035251 UDP-glucosyltransferase activity
GO:0046527 glucosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7vel, PDBe:7vel, PDBj:7vel
PDBsum7vel
PubMed35234151
UniProtB5MGN9

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