Structure of PDB 4koy Chain A Binding Site BS01

Receptor Information

>4koy Chain A (length=159) Species: 208964 (Pseudomonas aeruginosa PAO1)

MQLSHRPAETGDLETVAGFPQDRDELFYCYPKAIWPFSVAQLAAAIAERR
GSTVAVHDGQVLGFANFYQWQHGDFCALGNMMVAPAARGLGVARYLIGVM
ENLAREQYKARLMKISCFNANAAGLLLYTQLGYQPRAIAERHDPDGRRVA
LIQMDKPLE

Ligand information

• Ligand ID: CSC
• InChI: InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p+1/t9-,11-,14-/m1/s1
• InChIKey: HOKIDJSKDBPKTQ-GLXFQSAKSA-O
• SMILES:
  CACTVS 3.341: CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H]([NH3+])C(O)=O)C2=O)C(O)=O
  OpenEye OEToolkits 1.5.0: CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)[NH3+])SC1)C(=O)O
  OpenEye OEToolkits 1.5.0: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)[NH3+])SC1)C(=O)O
  CACTVS 3.341: CC(=O)OCC1=C(N2[CH](SC1)[CH](NC(=O)CCC[CH]([NH3+])C(O)=O)C2=O)C(O)=O
  ACDLabs 10.04: O=C2N1C(=C(CSC1C2NC(=O)CCCC(C(=O)O)[NH3+])COC(=O)C)C(=O)O
• Formula: C16 H22 N3 O8 S
• Name: 4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-EN-7-YLCARBAMOYL)-1-CARBOXY-BUTYL-AMMONIUM;
  CEPHALOSPORIN C
• PDB chain: 4koy Chain A Residue 214

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4koy Structural, Functional, and Inhibition Studies of a Gcn5-related N-Acetyltransferase (GNAT) Superfamily Protein PA4794: A NEW C-TERMINAL LYSINE PROTEIN ACETYLTRANSFERASE FROM PSEUDOMONAS AERUGINOSA.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): C29 P31 R49 Y68 G79 N80 M81 R141 L151
• Binding residue (residue number reindexed from 1): C29 P31 R49 Y68 G79 N80 M81 R141 L151
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
• GO:0046872 metal ion binding

External links

• PDB: RCSB:4koy, PDBe:4koy, PDBj:4koy
• PDBsum: 4koy
• PubMed: 24003232
• UniProt: Q9HV14