Structure of PDB 8j2t Chain A Binding Site BS02

Receptor Information
>8j2t Chain A (length=477) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDSSQLHVAIVSSPGMGHLIPVLVLGNRLATHHNIKITILAITTTSSSAE
TEFLKKTTLTNEEKTIEIIPVPSVDISHLINSSTKIFTQLRLLVREALPK
IHSTIASMTHRPDALIVDIFCTQILPIAEEFNISKYTYHPTTAWTLALAI
YCQVFDKEIEGEYVELKEPLKIPGCKALRPDDVVDPLLDRSDQQYEEYVK
LGKEYTDFDGILINTWEDLEPETINALRYNEKLRLLLKVPVFPIGPLRRK
VETTLNDEVIQWLDKQNNESVLFVSFGSGGTLSTKQMTELAWGLELSQQK
FVWVVRPPSDGDADSAYLNSAGKDTRDMSEYLPEGFLTRTKDMGLVVPMW
ANQVEILSHSSVGGFLTHCGWNSTVESLTNGVPMIAWPLHAEQKMNAAML
TEELGVAIRPAVLPTKKLVKREEIQGMVRILMQTKEGKRIKEKAKKLKKS
AENALSDGGSSYNSICELVKDIRSREL
Ligand information
Ligand IDUPG
InChIInChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
InChIKeyHSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[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](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)CO)O)O
CACTVS 3.370OC[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](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C1=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)O)O)O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
FormulaC15 H24 N2 O17 P2
NameURIDINE-5'-DIPHOSPHATE-GLUCOSE;
URIDINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE ESTER
ChEMBLCHEMBL375951
DrugBankDB01861
ZINCZINC000008215472
PDB chain8j2t 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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PDB8j2t Glucosyl Transferase NbUGT72AY1 co-crystallized with UDP-2F glucose and Scopoletin
Resolution Å
Binding residue
(original residue number in PDB)		G17 I20 R249 G277 S278 Y317 W350 A351 Q353 H368 G370 W371 N372 S373 E376 H390 A391 E392
Binding residue
(residue number reindexed from 1)		G17 I20 R249 G277 S278 Y317 W350 A351 Q353 H368 G370 W371 N372 S373 E376 H390 A391 E392
Annotation score4
Enzymatic activity
Enzyme Commision number 2.4.1.-
External links