Structure of PDB 3r9g Chain B Binding Site BS02

Receptor Information

>3r9g Chain B (length=173) Species: 562 (Escherichia coli)

GIKVNDEITLLYPALKYAEELYLLINQNKINFIKSMAWPAFVNNISDSVS
FIEQSMIDNQNEKALILFIKYKTKIAGVVSFNIIDHANKTAYIGYWLGAN
FQGKGIVTNAINKLIQEYGDSGVIKRFVIKCIVDNKKSNATALRCGFTLE
GVLQKAEILNGVSYDQNIYSKVI

Ligand information

• Ligand ID: 7MC
• InChI: InChI=1S/C19H29N8O10P/c1-9(28)25-10(5-12(29)30)18(33)26-38(34,35-4-2-3-20)36-6-11-14(31)15(32)19(37-11)27-8-24-13-16(21)22-7-23-17(13)27/h7-8,10-11,14-15,19,31-32H,2-6,20H2,1H3,(H,25,28)(H,29,30)(H2,21,22,23)(H,26,33,34)/t10-,11+,14+,15+,19+,38+/m0/s1
• InChIKey: VQAWDXQIQSFFEO-HRINIYQMSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CC(=O)N[C@@H](CC(=O)O)C(=O)N[P@@](=O)(OCCCN)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
  OpenEye OEToolkits 1.7.0: CC(=O)NC(CC(=O)O)C(=O)NP(=O)(OCCCN)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
  CACTVS 3.370: CC(=O)N[CH](CC(O)=O)C(=O)N[P](=O)(OCCCN)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  CACTVS 3.370: CC(=O)N[C@@H](CC(O)=O)C(=O)N[P@@](=O)(OCCCN)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  ACDLabs 12.01: O=C(O)CC(NC(=O)C)C(=O)NP(=O)(OCCCN)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C19 H29 N8 O10 P
• Name: 5'-O-[(R)-[(N-acetyl-L-alpha-aspartyl)amino](3-aminopropoxy)phosphoryl]adenosine
• ZINC: ZINC000066166072
• PDB chain: 3r9g Chain B Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3r9g Structural Basis for Microcin C7 Inactivation by the MccE Acetyltransferase.
• Resolution: 1.35 Å
• Binding residue (original residue number in PDB): M46 W48 F61 V88 S90 N92 I103 G104 Y105 W106 K140
• Binding residue (residue number reindexed from 1): M36 W38 F51 V78 S80 N82 I93 G94 Y95 W96 K130
• Annotation score: 1

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:3r9g, PDBe:3r9g, PDBj:3r9g
• PDBsum: 3r9g
• PubMed: 21507941
• UniProt: Q47510