Structure of PDB 7msp Chain B Binding Site BS02

Receptor Information
>7msp Chain B (length=333) 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]
KLSDIYLELKKGYADSLLYSDLSLLVNIMEYEKDIDVMSIQSLVAGYEKS
DTPTITCGIIVYNESKRIKKCLNSVKDDFNEIIVLDSYSTDDTVDIIKCD
FPDVEIKYEKWKNDFSYARNKIIEYATSEWIYFIDADNLYSKENKGKIAK
VARVLEFFSIDCVVSPYIEEYTGHLYSDTRRMFRLNGKVKFHGKVHEEPM
NYNHSLPFNFIVNLKVYHNGYNPSENNIKSKTRRNINLTEEMLRLEPENP
KWLFFFGRELHLLDKDEEAIDYLKKSINNYKKFNDQRHFIDALVLLCTLL
LQRNNYVDLTLYLDILETEYPRCVDVDYFRSAI
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 chain7msp Chain B Residue 502 [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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PDB7msp Structural and mechanistic investigations of protein S-glycosyltransferases.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I61 V62 Y63 E65 W112 F116 R120 D136 A137 D138 V196 E198 H219 Y222 K232 R235
Binding residue
(residue number reindexed from 1)		I60 V61 Y62 E64 W111 F115 R119 D135 A136 D137 V195 E197 H218 Y221 K231 R234
Annotation score4
Enzymatic activity
Enzyme Commision number 2.4.1.-
Gene Ontology
Biological Process
GO:0018240 protein S-linked glycosylation via cysteine

View graph for
Biological Process
External links
PDB RCSB:7msp, PDBe:7msp, PDBj:7msp
PDBsum7msp
PubMed34283964
UniProtO31986|SUNS_BACSU SPbeta prophage-derived glycosyltransferase SunS (Gene Name=sunS)

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