Structure of PDB 3r9f Chain B Binding Site BS02

Receptor Information

>3r9f Chain B (length=180) Species: 562 (Escherichia coli)

DVSLTPSGIKVNDEITLLYPALKYAEELYLLINQNKINFIKSMAWPAFVN
NISDSVSFIEQSMIDNQNEKALILFIKYKTKIAGVVSFNIIDHANKTAYI
GYWLGANFQGKGIVTNAINKLIQEYGDSGVIKRFVIKCIVDNKKSNATAL
RCGFTLEGVLQKAEILNGVSYDQNIYSKVI

Ligand information

• Ligand ID: GSU
• InChI: InChI=1S/C15H21N7O9S/c16-6(1-2-8(23)24)14(27)21-32(28,29)30-3-7-10(25)11(26)15(31-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-7,10-11,15,25-26H,1-3,16H2,(H,21,27)(H,23,24)(H2,17,18,19)/t6-,7+,10+,11+,15+/m0/s1
• InChIKey: YBRKRYFZKHICLS-WERHYGNASA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCC(=O)O)N)O)O)N
  CACTVS 3.341: N[C@@H](CCC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CCC(=O)O)N)O)O)N
  CACTVS 3.341: N[CH](CCC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  ACDLabs 10.04: O=C(O)CCC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C15 H21 N7 O9 S
• Name: O5'-(L-GLUTAMYL-SULFAMOYL)-ADENOSINE
• ChEMBL: CHEMBL1163071
• ZINC: ZINC000014967046
• PDB chain: 3r9f Chain B Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3r9f Structural Basis for Microcin C7 Inactivation by the MccE Acetyltransferase.
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): M46 W48 F61 V88 S90 N92 G104 Y105 W106 K140 E167 Q176
• Binding residue (residue number reindexed from 1): M43 W45 F58 V85 S87 N89 G101 Y102 W103 K137 E164 Q173
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

External links

• PDB: RCSB:3r9f, PDBe:3r9f, PDBj:3r9f
• PDBsum: 3r9f
• PubMed: 21507941
• UniProt: Q47510