Structure of PDB 4kor Chain A Binding Site BS01

Receptor Information

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

MQLSHRPAETGDLETVAGFPQDRDELFYCYPKAIWPFSVAQLAAAIAERR
GSTVAVHDGQVLGFANFYQWQHGDFCALGNMMVAPAARGLGVARYLIGVM
ENLAREQYKARLMKISCFNANAAGLLLYTQLGYQPRAIAERHDPDGRRVA
LIQMDKPLE

Ligand information

• Ligand ID: 4KR
• InChI: InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1
• InChIKey: HSHGZXNAXBPPDL-HZGVNTEJSA-N
• SMILES:
  CACTVS 3.370: CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(O)=O
  CACTVS 3.370: CC(=O)OCC1=C(N2[CH](SC1)[CH](N)C2=O)C(O)=O
  ACDLabs 12.01: O=C(O)C=1N2C(=O)C(N)C2SCC=1COC(=O)C
  OpenEye OEToolkits 1.7.6: CC(=O)OCC1=C(N2C(C(C2=O)N)SC1)C(=O)O
  OpenEye OEToolkits 1.7.6: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O
• Formula: C10 H12 N2 O5 S
• Name: 7-aminocephalosporanic acid;
  (6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• ChEMBL: CHEMBL1615585
• ZINC: ZINC000003861379
• PDB chain: 4kor Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4kor 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: 1.25 Å
• Binding residue (original residue number in PDB): C29 P31 R49 Y68 G79 N80 M81 L151
• Binding residue (residue number reindexed from 1): C29 P31 R49 Y68 G79 N80 M81 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:4kor, PDBe:4kor, PDBj:4kor
• PDBsum: 4kor
• PubMed: 24003232
• UniProt: Q9HV14