Structure of PDB 7msn Chain A Binding Site BS01

Receptor Information
>7msn Chain A (length=417) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLSDIYLELKKGYADSLLYSDLSLLVNIMEYEKDIDVMSIQSLVAGYEK
SDTPTITCGIIVYNESKRIKKCLNSVKDDFNEIIVLDSYSTDDTVDIIKC
DFPDVEIKYEKWKNDFSYARNKIIEYATSEWIYFIDADNLYSKENKGKIA
KVARVLEFFSIDCVVSPYIEEYTGHLYSDTRRMFRLNGKVKFHGKVHEEP
MNYNHSLPFNFIVNLKVYHNSENNIKSKTRRNINLTEEMLRLEPENPKWL
FFFGRELHLLDKDEEAIDYLKKSINNYKKFNDQRHFIDALVLLCTLLLQR
NNYVDLTLYLDILETEYPRCVDVDYFRSAILLVDMQNKLTSLSNMIDEAL
TDERYSAINTTKDHFKRILISLNIQLENWERVKEISGEIKNDNMKKEIKQ
YLANSLHNIEHVLKGIE
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 chain7msn Chain A Residue 500 [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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PDB7msn Structural and mechanistic investigations of protein S-glycosyltransferases.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I61 V62 Y63 E65 W112 F116 D136 V196 H197 E198 K232 R235 N236
Binding residue
(residue number reindexed from 1)		I61 V62 Y63 E65 W112 F116 D136 V196 H197 E198 K228 R231 N232
Annotation score4
Enzymatic activity
Enzyme Commision number 2.4.1.-
Gene Ontology
Molecular Function
GO:0008194 UDP-glycosyltransferase activity
GO:0016757 glycosyltransferase activity
Biological Process
GO:0018240 protein S-linked glycosylation via cysteine
GO:0030152 bacteriocin biosynthetic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7msn, PDBe:7msn, PDBj:7msn
PDBsum7msn
PubMed34283964
UniProtO31986|SUNS_BACSU SPbeta prophage-derived glycosyltransferase SunS (Gene Name=sunS)

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