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PDBsum entry 2est
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protein ligands links
Hydrolase/hydrolase inhibitor PDB id
2est

 

 

 

 

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JSmol PyMol  
Contents
Protein chain
240 a.a. *
Ligands
2Z5
SO4
Waters ×45
* Residue conservation analysis
PDB id:
2est
Name: Hydrolase/hydrolase inhibitor
Title: Crystallographic study of the binding of a trifluoroacetyl dipeptide anilide inhibitor with elastase
Structure: Elastase. Chain: e. Engineered: yes
Source: Sus scrofa. Pig. Organism_taxid: 9823. Organ: pancreas
Resolution:
2.50Å     R-factor:   0.210    
Authors: L.C.Sieker,D.L.Hughes
Key ref:
D.L.Hughes et al. (1982). Crystallographic study of the binding of a trifluoroacetyl dipeptide anilide inhibitor with elastase. J Mol Biol, 162, 645-658. PubMed id: 6926029 DOI: 10.1016/0022-2836(82)90393-X
Date:
24-Mar-86     Release date:   07-May-86    
PROCHECK
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 Headers
 References

Protein chain
Pfam   ArchSchema ?
P00772  (CELA1_PIG) -  Chymotrypsin-like elastase family member 1 from Sus scrofa
Seq:
Struc: 		266 a.a.
240 a.a.*
Key:    PfamA domain  Secondary structure  CATH domain
* PDB and UniProt seqs differ at 1 residue position (black cross)

 Enzyme reactions 
   Enzyme class: E.C.3.4.21.36  - pancreatic elastase.
[IntEnz]   [ExPASy]   [KEGG]   [BRENDA]
      Reaction: Hydrolysis of proteins, including elastin. Preferential cleavage: Ala-|-Xaa.

 

 
DOI no: 10.1016/0022-2836(82)90393-X J Mol Biol 162:645-658 (1982)
PubMed id: 6926029  
 
 
Crystallographic study of the binding of a trifluoroacetyl dipeptide anilide inhibitor with elastase.
D.L.Hughes, L.C.Sieker, J.Bieth, J.L.Dimicoli.
 
  ABSTRACT  
 
No abstract given.

 
  Selected figure(s)  
 
Figure 1.
FIG. 1. Superposition f the inhibitor molecule and some neighbouring residues on the final difference map (p,- IF,/) or TFAP in the active site region. Contours ar drawn at estimated lrvrls of 0,;5, I.0 and 1.5 I?. 		Figure 3.
FIG. 3. Th active centre region in: (a) native elastase (pH 5.0); (b) tosyl-elastase; and (c) the TFAl/elastase complex, TFAP.
 
  The above figures are reprinted by permission from Elsevier: J Mol Biol (1982, 162, 645-658) copyright 1982.  
  Figures were selected by an automated process.  

Literature references that cite this PDB file's key reference

  PubMed id Reference
20886466 A.Vulpetti, N.Schiering, and C.Dalvit (2010).
Combined use of computational chemistry, NMR screening, and X-ray crystallography for identification and characterization of fluorophilic protein environments.
  Proteins, 78, 3281-3291.
PDB codes: 3nk8 3nkk
20345171 C.Bissantz, B.Kuhn, and M.Stahl (2010).
A medicinal chemist's guide to molecular interactions.
  J Med Chem, 53, 5061-5084.  
15706577 R.Paulini, K.Müller, and F.Diederich (2005).
Orthogonal multipolar interactions in structural chemistry and biology.
  Angew Chem Int Ed Engl, 44, 1788-1805.  
15122639 J.A.Olsen, D.W.Banner, P.Seiler, B.Wagner, T.Tschopp, U.Obst-Sander, M.Kansy, K.Müller, and F.Diederich (2004).
Fluorine interactions at the thrombin active site: protein backbone fragments H-C(alpha)-C=O comprise a favorable C-F environment and interactions of C-F with electrophiles.
  Chembiochem, 5, 666-675.  
10102985 H.Czapinska, and J.Otlewski (1999).
Structural and energetic determinants of the S1-site specificity in serine proteases.
  Eur J Biochem, 260, 571-595.  
7582978 W.F.Lau, L.Tabernero, J.S.Sack, and E.J.Iwanowicz (1995).
Molecular modeling studies of novel retro-binding tripeptide active-site inhibitors of thrombin.
  Bioorg Med Chem, 3, 1039-1048.  
7948724 E.Benedetti, C.Pedone, V.Pavone, B.Di Blasio, M.Saviano, R.Fattorusso, M.Crisma, F.Formaggio, G.M.Bonora, and C.Toniolo (1994).
Defect peptide chemistry: perturbations in the structure of a homopentapeptide induced by a guest residue interrupting side-chain regularity.
  Biopolymers, 34, 1409-1418.  
8189835 P.D.Edwards, and P.R.Bernstein (1994).
Synthetic inhibitors of elastase.
  Med Res Rev, 14, 127-194.  
2275977 B.Lesyng, and E.F.Meyer (1990).
Thermodynamic cycle-perturbation study of the binding of trifluoroacetyl dipeptide anilide inhibitors with porcine pancreatic elastase.
  Biopolymers, 30, 773-780.  
2354062 I.L.de la Sierra, E.Papamichael, C.Sakarellos, J.L.Dimicoli, and T.Prangé (1990).
Interaction of the peptide CF3-Leu-Ala-NH-C6H4-CF3 (TFLA) with porcine pancreatic elastase. X-ray studies at 1.8 A.
  J Mol Recognit, 3, 36-44.
PDB codes: 6est 7est
2911584 M.A.Navia, B.M.McKeever, J.P.Springer, T.Y.Lin, H.R.Williams, E.M.Fluder, C.P.Dorn, and K.Hoogsteen (1989).
Structure of human neutrophil elastase in complex with a peptide chloromethyl ketone inhibitor at 1.84-A resolution.
  Proc Natl Acad Sci U S A, 86, 7.
PDB code: 1hne
3504964 B.Lesyng, and E.F.Meyer (1987).
Energy minimization and molecular dynamics studies of Asn-102 elastase.
  J Comput Aided Mol Des, 1, 211-217.  
3663857 L.G.Presta, and E.F.Meyer (1987).
Prediction of protein--ligand interactions: the complex of porcine pancreatic elastase with a valine-derived benzoxazinone.
  Biopolymers, 26, 1207-1225.  
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. Where a reference describes a PDB structure, the PDB codes are shown on the right.

 

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