Structure of PDB 3r9e Chain A Binding Site BS02

Receptor Information

>3r9e Chain A (length=180) Species: 562 (Escherichia coli)

DVSLTPSGIKVNDEITLLYPALKYAEELYLLINQNKINFIKSMAWPAFVN
NISDSVSFIEQSMIDNQNEKALILFIKYKTKIAGVVSFNIIDHANKTAYI
GYWLGANFQGKGIVTNAINKLIQEYGDSGVIKRFVIKCIVDNKKSNATAL
RCGFTLEGVLQKAEILNGVSYDQNIYSKVI

Ligand information

• Ligand ID: DSZ
• InChI: InChI=1S/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H,20,26)(H,22,23)(H2,16,17,18)/t5-,6+,9+,10+,14+/m0/s1
• InChIKey: KMRBRMHHDAUXAY-UFIIOMENSA-N
• SMILES:
  CACTVS 3.370: N[CH](CC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  CACTVS 3.370: N[C@@H](CC(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 1.7.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CC(=O)O)N)O)O)N
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CC(=O)O)N)O)O)N
  ACDLabs 12.01: O=C(O)CC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C14 H19 N7 O9 S
• Name: 5'-O-(L-alpha-aspartylsulfamoyl)adenosine
• ChEMBL: CHEMBL1163057
• ZINC: ZINC000014967079
• PDB chain: 3r9e Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3r9e Structural Basis for Microcin C7 Inactivation by the MccE Acetyltransferase.
• Resolution: 1.25 Å
• Binding residue (original residue number in PDB): I35 M46 W48 F61 V88 S90 N92 G104 Y105 W106 K140
• Binding residue (residue number reindexed from 1): I32 M43 W45 F58 V85 S87 N89 G101 Y102 W103 K137
• Annotation score: 1

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:3r9e, PDBe:3r9e, PDBj:3r9e
• PDBsum: 3r9e
• PubMed: 21507941
• UniProt: Q47510