Structure of PDB 3e25 Chain A Binding Site BS01

Receptor Information
>3e25 Chain A (length=270) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTWHRPGWTIGELEAAKAGRTISVVLPALNEEATIESVIDSISPLVDGLV
DELIVLDSGSTDDTEIRAIASGARVVSREQALPEVPVRPGKGEALWRSLA
ATSGDIVVFIDSDLINPHPLFVPWLVGPLLTGEGIQLVKSFYRRVTELVA
RPLLAALRPELGCVLQPLSGEYAASRELLTSLPFAPGYGVEIGLLIDTFD
RLGLDAIAQVNLGVRNRPLDELGAMSRQVIATLLSRCGIPDSGVGLTQFY
TRHTWPVSLVDRPPMKVMRP
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 chain3e25 Chain A Residue 339 [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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PDB3e25 Mycobacterium tuberculosis glucosyl-3-phosphoglycerate synthase: structure of a key enzyme in methylglucose lipopolysaccharide biosynthesis
Resolution2.7 Å
Binding residue
(original residue number in PDB)		A51 L52 E54 S81 G113 K114 D134 S135 D136 Y229 R261 M269
Binding residue
(residue number reindexed from 1)		A28 L29 E31 S58 G90 K91 D111 S112 D113 Y188 R217 M225
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3e25, PDBe:3e25, PDBj:3e25
PDBsum3e25
PubMed19015727
UniProtP9WMW9|GPGS_MYCTU Glucosyl-3-phosphoglycerate synthase (Gene Name=gpgS)

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