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Chlorine in PDB 5lpd: Thrombin in Complex with (S)-1-((R)-2-Amino-3-Cyclohexylpropanoyl)-N- (2-(Aminomethyl)-5-Chlorobenzyl) Pyrrolidine-2-Carboxamide
Enzymatic activity of Thrombin in Complex with (S)-1-((R)-2-Amino-3-Cyclohexylpropanoyl)-N- (2-(Aminomethyl)-5-Chlorobenzyl) Pyrrolidine-2-Carboxamide
All present enzymatic activity of Thrombin in Complex with (S)-1-((R)-2-Amino-3-Cyclohexylpropanoyl)-N- (2-(Aminomethyl)-5-Chlorobenzyl) Pyrrolidine-2-Carboxamide:
3.4.21.5;
3.4.21.5;
Protein crystallography data
The structure of Thrombin in Complex with (S)-1-((R)-2-Amino-3-Cyclohexylpropanoyl)-N- (2-(Aminomethyl)-5-Chlorobenzyl) Pyrrolidine-2-Carboxamide, PDB code: 5lpd
was solved by
A.Sandner,
A.Heine,
G.Klebe,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 49.46 / 1.50 |
| Space group | C 1 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 70.124, 70.994, 72.830, 90.00, 100.50, 90.00 |
| R / Rfree (%) | 14.9 / 17 |
Other elements in 5lpd:
The structure of Thrombin in Complex with (S)-1-((R)-2-Amino-3-Cyclohexylpropanoyl)-N- (2-(Aminomethyl)-5-Chlorobenzyl) Pyrrolidine-2-Carboxamide also contains other interesting chemical elements:
| Sodium | (Na) | 2 atoms |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Thrombin in Complex with (S)-1-((R)-2-Amino-3-Cyclohexylpropanoyl)-N- (2-(Aminomethyl)-5-Chlorobenzyl) Pyrrolidine-2-Carboxamide
(pdb code 5lpd). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Thrombin in Complex with (S)-1-((R)-2-Amino-3-Cyclohexylpropanoyl)-N- (2-(Aminomethyl)-5-Chlorobenzyl) Pyrrolidine-2-Carboxamide, PDB code: 5lpd:
In total only one binding site of Chlorine was determined in the Thrombin in Complex with (S)-1-((R)-2-Amino-3-Cyclohexylpropanoyl)-N- (2-(Aminomethyl)-5-Chlorobenzyl) Pyrrolidine-2-Carboxamide, PDB code: 5lpd:
Chlorine binding site 1 out of 1 in 5lpd
Go back to
Chlorine Binding Sites List in 5lpd
Chlorine binding site 1 out
of 1 in the Thrombin in Complex with (S)-1-((R)-2-Amino-3-Cyclohexylpropanoyl)-N- (2-(Aminomethyl)-5-Chlorobenzyl) Pyrrolidine-2-Carboxamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Thrombin in Complex with (S)-1-((R)-2-Amino-3-Cyclohexylpropanoyl)-N- (2-(Aminomethyl)-5-Chlorobenzyl) Pyrrolidine-2-Carboxamide within 5.0Å range:
|
Reference:
A.Sandner,
T.Hufner-Wulsdorf,
A.Heine,
T.Steinmetzer,
G.Klebe.
Strategies For Late-Stage Optimization: Profiling Thermodynamics By Preorganization and Salt Bridge Shielding. J.Med.Chem. V. 62 9753 2019.
ISSN: ISSN 0022-2623
PubMed: 31633354
DOI: 10.1021/ACS.JMEDCHEM.9B01196
Page generated: Fri Jul 26 12:04:32 2024
ISSN: ISSN 0022-2623
PubMed: 31633354
DOI: 10.1021/ACS.JMEDCHEM.9B01196
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