Structure of PDB 3mgc Chain A Binding Site BS01

Receptor Information
>3mgc Chain A (length=255) Species: 164851 (uncultured soil bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSHHHHHHSSGLVPRGSHMASMSMNGIRWIASYPKAGNTWVRCMLAAYIT
GKAPQVWNDIDAESLTLEAMLRFGDLPPAEPMEPVLVKTHLKADVPVLGL
YGEATAKVLYLVRNPRDMLLSSMRMASISRDDVEKSRDFARKFIANEGLG
WNGVGLGSWPENVRSWTESSSDRFPNADVLTMRYEDLKGDPVARFSEIVE
FLDLGGPVDIEDIRRAVAASQSLSFLGEDIESDYQELLHGDSGFALYAKQ
YGYAG
Ligand information
Ligand IDPME
InChIInChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
InChIKeyIAOZJIPTCAWIRG-QWRGUYRKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC(=O)[CH](Cc1ccccc1)NC(=O)[CH](N)CC(O)=O
CACTVS 3.341COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O
OpenEye OEToolkits 1.5.0COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)N
ACDLabs 10.04O=C(O)CC(N)C(=O)NC(C(=O)OC)Cc1ccccc1
OpenEye OEToolkits 1.5.0COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
FormulaC14 H18 N2 O5
NameN-L-ALPHA-ASPARTYL L-PHENYLALANINE 1-METHYL ESTER;
ASPARTAME
ChEMBLCHEMBL171679
DrugBankDB00168
ZINCZINC000001532132
PDB chain3mgc Chain A Residue 290 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3mgc Crystal structures of the glycopeptide sulfotransferase Teg12 in a complex with the teicoplanin aglycone.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		K12 G14 T16 W17 R90 S98 Y167
Binding residue
(residue number reindexed from 1)		K35 G37 T39 W40 R113 S121 Y184
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K12 H67 S98
Catalytic site (residue number reindexed from 1) K35 H90 S121
Enzyme Commision number 2.8.2.-
Gene Ontology
Molecular Function
GO:0008146 sulfotransferase activity
GO:0016740 transferase activity
GO:0042277 peptide binding
Biological Process
GO:0051923 sulfation
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3mgc, PDBe:3mgc, PDBj:3mgc
PDBsum3mgc
PubMed20361791
UniProtB7T1D7

[Back to BioLiP]