Structure of PDB 8yp3 Chain B Binding Site BS01

Receptor Information
>8yp3 Chain B (length=454) Species: 7108 (Spodoptera frugiperda) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHMSYDSIFENLNSHGQGHLLKYWPDLSEKERAQLLNDLKKIDFAEVNEL
EDLKPIPDSHYEAVPNLSNEKILEYENIGLREISDGKVGVLLLAGGQATR
LGFGHPKGMYDVGLPSRKTLFQIQAERIVRVQQMAAEKYGKEGKITWYIM
TSEHTRGPTADYFRSHNYFGLNEEDIVYFEQGTLPCFDFEGKIFLDEKYH
VSSAPDGNGGLYRALKNQGVLDDIAKRGVEHLHAHSVDNILIKVADPVFI
GYCKSKNADCAAKVVQKSTPSEAVGVVCRVNGHYKVVEYSELTDEAAESR
TLTFSAGNICNHYFSSEFLTKICNKLKLHVAKKKIPYVDHEGVRQKPTEP
NGIKMEKFIFDVFEFAENFICLEVARDVEFSALKNNDAAKKDCPSTARED
LLRLHRKYVREAGGIVEDNIDVEISPLLSYGGENLTDLVSGEVFTISPYH
LKSM
Ligand information
Ligand IDUD1
InChIInChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyLFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
FormulaC17 H27 N3 O17 P2
NameURIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
ChEMBLCHEMBL388154
DrugBankDB03397
ZINCZINC000008551100
PDB chain8yp3 Chain B 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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PDB8yp3 Structure and Inhibition of Insect UDP- N -acetylglucosamine Pyrophosphorylase: A Key Enzyme in the Hexosamine Biosynthesis Pathway.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		L113 G115 G116 Q201 G227 N228 S256 V257 V294 G295 E308 Y309 N332 F387 F407 K411
Binding residue
(residue number reindexed from 1)		L93 G95 G96 Q181 G207 N208 S236 V237 V274 G275 E288 Y289 N308 F360 F380 K384
Annotation score3
External links