Structure of PDB 9j9c Chain E Binding Site BS01

Receptor Information
>9j9c Chain E (length=460) Species: 4100 (Nicotiana benthamiana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQLHVAIVSSPGMGHLIPVLVLGNRLATHHNIKITILAITTTSSSAETEF
LKKTTLTNEEKTIEIIPVPSVDISHLINSSTKIFTQLRLLVREALPKIHS
TIASMTHRPDALIVDIFCTQILPIAEEFNISKYTYHPTTAWTLALAIYCQ
VFDKEIEGEYVELKEPLKIPGCKALRPDDVVDPLLDRSDQQYEEYVKLGK
EYTDFDGILINTWEDLEPETINALRYNEKLRLLLKVPVFPIGPLRRKVET
TLNDEVIQWLDKQNNESVLFVSFGSGGTLSTKQMTELAWGLELSQQKFVW
VVRPPSDTRDMSEYLPEGFLTRTKDMGLVVPMWANQVEILSHSSVGGFLT
HCGWNSTVESLTNGVPMIAWPLHAEQKMNAAMLTEELGVAIRPAVLPTKK
LVKREEIQGMVRILMQTKEGKRIKEKAKKLKKSAENALSDGGSSYNSICE
LVKDIRSREL
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 chain9j9c Chain E 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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PDB9j9c Glucosyl transferase NbUGT72AY1 co-crystallized with Scopoletin and UDP2Fglucose in the presence of retinol
Resolution3.1 Å
Binding residue
(original residue number in PDB)		G17 H18 I20 R249 G277 S278 W350 A351 N352 Q353 H368 G370 W371 N372 S373 A391 E392
Binding residue
(residue number reindexed from 1)		G14 H15 I17 R246 G274 S275 W333 A334 N335 Q336 H351 G353 W354 N355 S356 A374 E375
Annotation score1
External links