PDBsum entry 2bkt

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protein ligands links
Hydrolase PDB id
Protein chain
330 a.a. *
RPF ×2
Waters ×116
* Residue conservation analysis
PDB id:
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
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
18-Feb-05     Release date:   05-Apr-06    
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Protein chains
Pfam   ArchSchema ?
P00797  (RENI_HUMAN) -  Renin
406 a.a.
330 a.a.
Key:    PfamA domain  Secondary structure  CATH domain

 Enzyme reactions 
   Enzyme class: E.C.  - 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.
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.  
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