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PDBsum entry 2bkt

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protein ligands links
Hydrolase PDB id
2bkt
Jmol
Contents
Protein chain
330 a.a. *
Ligands
RPF ×2
Waters ×116
* Residue conservation analysis
PDB id:
2bkt
Name: Hydrolase
Title: Crystal structure of renin-pf00257567 complex
Structure: Renin. Chain: a, b. Engineered: yes
Source: Homo sapiens. Organism_taxid: 9606. Expressed in: escherichia coli. Expression_system_taxid: 562
Resolution:
2.30Å     R-factor:   0.244     R-free:   0.290
Authors: N.A.Powell,E.H.Clay,D.D.Holsworth,J.J.Edmunds,J.W.Bryant, J.M.Ryan,M.Jalaie,E.Zhang
Key ref: N.A.Powell et al. (2005). Equipotent activity in both enantiomers of a series of ketopiperazine-based renin inhibitors. Bioorg Med Chem Lett, 15, 2371-2374. PubMed id: 15837327 DOI: 10.1016/j.bmcl.2005.02.085
Date:
18-Feb-05     Release date:   05-Apr-06    
PROCHECK
Go to PROCHECK summary
 Headers
 References

Protein chains
Pfam   ArchSchema ?
P00797  (RENI_HUMAN) -  Renin
Seq:
Struc:
406 a.a.
330 a.a.
Key:    PfamA domain  Secondary structure  CATH domain

 Enzyme reactions 
   Enzyme class: E.C.3.4.23.15  - Renin.
[IntEnz]   [ExPASy]   [KEGG]   [BRENDA]
      Reaction: Cleaves Leu-|- bond in angiotensinogen to generate angiotensin I.
 Gene Ontology (GO) functional annotation 
  GO annot!
  Biological process     proteolysis   1 term 
  Biochemical function     aspartic-type endopeptidase activity     1 term  

 

 
DOI no: 10.1016/j.bmcl.2005.02.085 Bioorg Med Chem Lett 15:2371-2374 (2005)
PubMed id: 15837327  
 
 
Equipotent activity in both enantiomers of a series of ketopiperazine-based renin inhibitors.
N.A.Powell, E.H.Clay, D.D.Holsworth, J.W.Bryant, M.J.Ryan, M.Jalaie, E.Zhang, J.J.Edmunds.
 
  ABSTRACT  
 
We have found that both enantiomeric configurations of the 6-alkoxymethyl-1-aryl-2-piperazinone scaffold display equipotent renin inhibition activity and similar SAR patterns. This enantiomeric flexibility is in contrast to a previously reported 3-alkoxymethyl-4-arylpiperidine scaffold.
 

Literature references that cite this PDB file's key reference

  PubMed id Reference
21376648 A.H.Al-Nadaf, and M.O.Taha (2011).
Discovery of new renin inhibitory leads via sequential pharmacophore modeling, QSAR analysis, in silico screening and in vitro evaluation.
  J Mol Graph Model, 29, 843-864.  
21429746 R.Aspiotis, A.Chen, E.Cauchon, D.Dubé, J.P.Falgueyret, S.Gagné, M.Gallant, E.L.Grimm, R.Houle, H.Juteau, P.Lacombe, S.Laliberté, J.F.Lévesque, D.MacDonald, D.McKay, M.D.Percival, P.Roy, S.M.Soisson, and T.Wu (2011).
The discovery and synthesis of potent zwitterionic inhibitors of renin.
  Bioorg Med Chem Lett, 21, 2430-2436.  
19514026 S.Kazemi, D.M.Krüger, F.Sirockin, and H.Gohlke (2009).
Elastic potential grids: accurate and efficient representation of intermolecular interactions for fully flexible docking.
  ChemMedChem, 4, 1264-1268.  
The most recent references are shown first. Citation data come partly from CiteXplore and partly from an automated harvesting procedure. Note that this is likely to be only a partial list as not all journals are covered by either method. However, we are continually building up the citation data so more and more references will be included with time.