Structure of PDB 8j2s Chain A Binding Site BS01

Receptor Information
>8j2s Chain A (length=458) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLHVAIVSSPGMGHLIPVLVLGNRLATHHNIKITILAITTTSSSAETEFL
KKTTLTNEEKTIEIIPVPSVDISHLINSSTKIFTQLRLLVREALPKIHST
IASMTHRPDALIVDIFCTQILPIAEEFNISKYTYHPTTAWTLALAIYCQV
FDKEIEGEYVELKEPLKIPGCKALRPDDVVDPLLDRSDQQYEEYVKLGKE
YTDFDGILINTWEDLEPETINALRYNEKLRLLLKVPVFPIGPLRRKVETT
LNDEVIQWLDKQNNESVLFVSFGSGGTLSTKQMTELAWGLELSQQKFVWV
VRPPSDRDMSEYLPEGFLTRTKDMGLVVPMWANQVEILSHSSVGGFLTHC
GWNSTVESLTNGVPMIAWPLHAEQKMNAAMLTEELGVAIRPAVLPTKKLV
KREEIQGMVRILMQTKEGKRIKEKAKKLKKSAENALSDGGSSYNSICELV
KDIRSREL
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 chain8j2s Chain A 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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PDB8j2s Glucosyl transferase NbUGT72AY1 co-crystallized with Scopoletin, UDP-2F Glucose and Retinol
Resolution Å
Binding residue
(original residue number in PDB)		I20 R249 S278 W350 A351 Q353 H368 G370 W371 N372 S373 E376 E392
Binding residue
(residue number reindexed from 1)		I16 R245 S274 W331 A332 Q334 H349 G351 W352 N353 S354 E357 E373
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.1.-
External links