Structure of PDB 5juc Chain A Binding Site BS01

Receptor Information
>5juc Chain A (length=278) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLDTTWHRPGWTIGELEAAKAGRTISVVLPALNEEATIESVIDSISPLVD
GLVDELIVLDSGSTDDTEIRAIASGARVVSREQALPEVPVRPGKGEALWR
SLAATSGDIVVFIDSDLINPHPLFVPWLVGPLLTGEGIQLVKSFYRGGRV
TELVARPLLAALRPELGCVLQPLSGEYAASRELLTSLPFAPGYGVEIGLL
IDTFDRLGLDAIAQVNLGVRAHRNRPLDELGAMSRQVIATLLSRCGIPDS
GVGLTQFLYTRHTWPVSLVDRPPMKVMR
Ligand information
Ligand IDUDP
InChIInChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyXCCTYIAWTASOJW-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.370O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
FormulaC9 H14 N2 O12 P2
NameURIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL130266
DrugBankDB03435
ZINCZINC000004490939
PDB chain5juc Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5juc Structural Snapshots and Loop Dynamics along the Catalytic Cycle of Glycosyltransferase GpgS.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		P50 A51 L52 E54 S81 G113 K114 S135 D136 Y229 R259 R261
Binding residue
(residue number reindexed from 1)		P30 A31 L32 E34 S61 G93 K94 S115 D116 Y193 R223 R225
Annotation score3
Enzymatic activity
Enzyme Commision number 2.4.1.266: glucosyl-3-phosphoglycerate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016757 glycosyltransferase activity
GO:0016758 hexosyltransferase activity
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0006011 UDP-glucose metabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5juc, PDBe:5juc, PDBj:5juc
PDBsum5juc
PubMed28625787
UniProtP9WMW9|GPGS_MYCTU Glucosyl-3-phosphoglycerate synthase (Gene Name=gpgS)

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