Structure of PDB 9j9k Chain A Binding Site BS02

Receptor Information
>9j9k Chain A (length=475) Species: 4100 (Nicotiana benthamiana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSQLHVAIVSSPGMGHLIPVLVLGNRLATHHNIKITILAITTTSSSAETE
FLKKTTLTNEEKTIEIIPVPSVDISHLINSSTKIFTQLRLLVREALPKIH
STIASMTHRPDALIVDIFCTQILPIAEEFNISKYTYHPTTAWTLALAIYC
QVFDKEIEGEYVELKEPLKIPGCKALRPDDVVDPLLDRSDQQYEEYVKLG
KEYTDFDGILINTWEDLEPETINALRYNEKLRLLLKVPVFPIGPLRRKVE
TTLNDEVIQWLDKQNNESVLFVSFGSGGTLSTKQMTELAWGLELSQQKFV
WVVRPPSDGDADSAYLNSAGKDTRDMSEYLPEGFLTRTKDMGLVVPMWAN
QVEILSHSSVGGFLTHCGWNSTVESLTNGVPMIAWPLHAEQKMNAAMLTE
ELGVAIRPAVLPTKKLVKREEIQGMVRILMQTKEGKRIKEKAKKLKKSAE
NALSDGGSSYNSICELVKDIRSREL
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 chain9j9k 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB9j9k Glucosyl transferase NbUGT72AY1 co-crystallized with Scopoletin and UDP2F glucose
Resolution3.15 Å
Binding residue
(original residue number in PDB)		G17 I20 R249 S278 Y317 W350 A351 Q353 H368 G370 W371 N372 S373 E376 H390 A391 E392 Q393
Binding residue
(residue number reindexed from 1)		G15 I18 R247 S276 Y315 W348 A349 Q351 H366 G368 W369 N370 S371 E374 H388 A389 E390 Q391
Annotation score1
External links