Structure of PDB 9j9c Chain A Binding Site BS01
Receptor Information
>9j9c Chain A (length=458) Species:
4100
(Nicotiana benthamiana) [
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QLHVAIVSSPGMGHLIPVLVLGNRLATHHNIKITILAITTTSSSAETEFL
KKTTLTNEEKTIEIIPVPSVDISHLINSSTKIFTQLRLLVREALPKIHST
IASMTHRPDALIVDIFCTQILPIAEEFNISKYTYHPTTAWTLALAIYCQV
FDKEIEGEYVELKEPLKIPGCKALRPDDVVDPLLDRSDQQYEEYVKLGKE
YTDFDGILINTWEDLEPETINALRYNEKLRLLLKVPVFPIGPLRRKVETT
LNDEVIQWLDKQNNESVLFVSFGSGGTLSTKQMTELAWGLELSQQKFVWV
VRPPSDRDMSEYLPEGFLTRTKDMGLVVPMWANQVEILSHSSVGGFLTHC
GWNSTVESLTNGVPMIAWPLHAEQKMNAAMLTEELGVAIRPAVLPTKKLV
KREEIQGMVRILMQTKEGKRIKEKAKKLKKSAENALSDGGSSYNSICELV
KDIRSREL
Ligand information
Ligand ID
U2F
InChI
InChI=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
InChIKey
NGTCPFGWXMBZEP-NQQHDEILSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=P(OC1OC(C(O)C(O)C1F)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
OpenEye OEToolkits 1.5.0
C1=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 3.341
OC[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 1.5.0
C1=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 3.341
OC[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
Formula
C15 H23 F N2 O16 P2
Name
URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE
ChEMBL
CHEMBL593830
DrugBank
DB03488
ZINC
ZINC000016051573
PDB chain
9j9c Chain A Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
9j9c
Glucosyl transferase NbUGT72AY1 co-crystallized with Scopoletin and UDP2Fglucose in the presence of retinol
Resolution
3.1 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 score
1
External links
PDB
RCSB:9j9c
,
PDBe:9j9c
,
PDBj:9j9c
PDBsum
9j9c
PubMed
UniProt
A0A8K1ZRH3
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