Structure of PDB 1jvd Chain A Binding Site BS01

Receptor Information
>1jvd Chain A (length=480) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NINDLKLTLSKAGQEHLLRFWNELEEAQQVELYAELQAMNFEELNFFFQK
AIEGFRMEPVPREVLGSATRDQDQLQAWESEGLFQISQNKVAVLLLAGGQ
VAYPKGMYDVGLPSRKTLFQIQAERILKLQQVAEKYYGNKCIIPWYIMTS
GRTMESTKEFFTKHKYFGLKKENVIFFQQGMLPAMSFDGKIILEEKNKVS
MAPDGNGGLYRALAAQNIVEDMEQRGIWSIHVYCVDNILVKVADPRFIGF
CIQKGADCGAKVVEKTNPTEPVGVVCRVDGVYQVVEYSEISLATAQKRSS
DGRLLFNAGNIANHFFTVPFLRDVVNVYEPQLQHHVAQKKIPYVDTQGQL
IKPDKPNGIKMEKFVFDIFQFAKKFVVYEVLREDEFSPLKNADSQNGKDN
PTTARHALMSLHHCWVLNAGGHFIDENGSRLPAIPRSATVPIQCEISPLI
SYAGEGLESYVADKEFHAPLIIDENGVHEL
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 chain1jvd Chain A Residue 901 [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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PDB1jvd Crystal structures of two human pyrophosphorylase isoforms in complexes with UDPGlc(Gal)NAc: role of the alternatively spliced insert in the enzyme oligomeric assembly and active site architecture.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L108 A109 G110 Q196 G222 N223 C251 V252 V289 G290 E303 N327 F381 F383 F403 K407
Binding residue
(residue number reindexed from 1)		L96 A97 G98 Q179 G205 N206 C234 V235 V272 G273 E286 N310 F364 F366 F386 K390
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.4.-
2.7.7.23: UDP-N-acetylglucosamine diphosphorylase.
2.7.7.83: UDP-N-acetylgalactosamine diphosphorylase.
Gene Ontology
Molecular Function
GO:0003977 UDP-N-acetylglucosamine diphosphorylase activity
GO:0016740 transferase activity
GO:0016779 nucleotidyltransferase activity
GO:0042802 identical protein binding
GO:0052630 UDP-N-acetylgalactosamine diphosphorylase activity
GO:0070569 uridylyltransferase activity
GO:0141090 protein serine pyrophosphorylase activity
Biological Process
GO:0006048 UDP-N-acetylglucosamine biosynthetic process
GO:0032481 positive regulation of type I interferon production
GO:0045087 innate immune response
GO:0140374 antiviral innate immune response
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:1jvd, PDBe:1jvd, PDBj:1jvd
PDBsum1jvd
PubMed11707391
UniProtQ16222|UAP1_HUMAN UDP-N-acetylhexosamine pyrophosphorylase (Gene Name=UAP1)

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