 |
PDBsum entry 2bkt
|
|
|
|
|
 |
Contents |
 |
|
|
|
|
|
|
|
|
|
|
|
|
* 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
|
|
Resolution:
|
|
|
2.30Å
|
R-factor:
|
0.244
|
R-free:
|
0.291
|
|
|
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:
DOI:
|
|
|
Date:
|
|
|
18-Feb-05
|
Release date:
|
05-Apr-06
|
|
|
|
|
|
|
PROCHECK
|
|
|
|
|
|
Headers
|
|
|
|
References
|
|
|
|
|
|
|
|
P00797
(RENI_HUMAN) -
Renin from Homo sapiens
|
|
|
|
Seq:
Struc:
|
|
|
|
406 a.a.
330 a.a.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Key: |
 |
PfamA domain |
|
|
 |
Secondary structure |
|
 |
CATH domain |
|
|
|
|
|
|
|
|
|
|
|
|
|
Enzyme class:
|
|
E.C.3.4.23.15
- renin.
|
|
|
|
|
|
|
Reaction:
|
|
Cleaves Leu-|- bond in angiotensinogen to generate angiotensin I.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
 |
|
|
|
|
|
|
| |
|
DOI no:
|
Bioorg Med Chem Lett
15:2371-2374
(2005)
|
|
PubMed id:
|
|
|
|
|
|
| |
|
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
|
|
|
|
|
|
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.
|
|
|
|
|
|
|
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.
|
|
|
|
|
|
|
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.
|
|
Links
