Structure of PDB 1jv1 Chain A Binding Site BS01

Receptor Information
>1jv1 Chain A (length=490) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNINDLKLTLSKAGQEHLLRFWNELEEAQQVELYAELQAMNFEELNFFFQ
KAIEGFRMEPVPREVLGSATRDQDQLQAWESEGLFQISQNKVAVLLLAGG
QGTRLGVAYPKGMYDVGLPSRKTLFQIQAERILKLQQVAEKYYGNKCIIP
WYIMTSGRTMESTKEFFTKHKYFGLKKENVIFFQQGMLPAMSFDGKIILE
EKNKVSMAPDGNGGLYRALAAQNIVEDMEQRGIWSIHVYCVDNILVKVAD
PRFIGFCIQKGADCGAKVVEKTNPTEPVGVVCRVDGVYQVVEYSEISLAT
AQKRSSDGRLLFNAGNIANHFFTVPFLRDVVNVYEPQLQHHVAQKKIPYV
DTQGQLIKPDKPNGIKMEKFVFDIFQFAKKFVVYEVLREDEFSPLKNADS
QNGKDNPTTARHALMSLHHCWVLNAGGHFIDENGSRLPAIPRLKDANDVP
IQCEISPLISYAGEGLESYVADKEFHAPLIIDENGVHELV
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 chain1jv1 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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PDB1jv1 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.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L108 G110 G111 Q196 G222 N223 C251 V252 V289 G290 E303 Y304 N327 F381 F383 F403 K407
Binding residue
(residue number reindexed from 1)		L97 G99 G100 Q185 G211 N212 C240 V241 V278 G279 E292 Y293 N316 F370 F372 F392 K396
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jv1, PDBe:1jv1, PDBj:1jv1
PDBsum1jv1
PubMed11707391
UniProtQ16222|UAP1_HUMAN UDP-N-acetylhexosamine pyrophosphorylase (Gene Name=UAP1)

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