Structure of PDB 3mgb Chain B Binding Site BS01

Receptor Information
>3mgb Chain B (length=264) Species: 164851 (uncultured soil bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNGIRWIASYPKAGNTWVRCMLAAYITGKAPQVWNDIDAESLTLEAMLRF
GDLPPAEPMEPVLVKTHLKADVPVLGLYGEATAKVLYLVRNPRDMLLSSM
RMASISRDDVEKSRDFARKFIANEGLGWNGVGLGSWPENVRSWTESSSDR
FPNADVLTMRYEDLKGDPVARFSEIVEFLDLGGPVDIEDIRRAVAASTLE
RMRELEKRSEQQGGGSPIRPQFVGEGRYDQSLSFLGEDIESDYQELLHGD
SGFALYAKQYGYAG
Ligand information
Ligand IDPAP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyGBBWIZKLHXYJOA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
FormulaC10 H16 N5 O13 P3
Name3'-PHOSPHATE-ADENOSINE-5'-DIPHOSPHATE
ChEMBL
DrugBankDB01842
ZINCZINC000013527438
PDB chain3mgb Chain B Residue 286 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mgb Crystal Structures of the Glycopeptide Sulfotransferase Teg12 in a Complex with the Teicoplanin Aglycone.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		K12 G14 N15 T16 W17 R90 S98 R101 Y167 T204 L205 M208 F243 G245 G247
Binding residue
(residue number reindexed from 1)		K12 G14 N15 T16 W17 R90 S98 R101 Y161 T198 L199 M202 F222 G224 G226
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K12 H67 S98
Catalytic site (residue number reindexed from 1) K12 H67 S98
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3mgb, PDBe:3mgb, PDBj:3mgb
PDBsum3mgb
PubMed20361791
UniProtB7T1D7

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