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Chlorine in PDB 4loy: Crystal Structure Analysis of Thrombin in Complex with Compound D57, 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2- Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1- Yl)- 3-Oxopropyl]Amide (SAR107375)
Enzymatic activity of Crystal Structure Analysis of Thrombin in Complex with Compound D57, 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2- Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1- Yl)- 3-Oxopropyl]Amide (SAR107375)
All present enzymatic activity of Crystal Structure Analysis of Thrombin in Complex with Compound D57, 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2- Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1- Yl)- 3-Oxopropyl]Amide (SAR107375):
3.4.21.5;
3.4.21.5;
Protein crystallography data
The structure of Crystal Structure Analysis of Thrombin in Complex with Compound D57, 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2- Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1- Yl)- 3-Oxopropyl]Amide (SAR107375), PDB code: 4loy
was solved by
C.Stehlin-Gaon,
Z.Bocskei,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 19.58 / 1.77 |
| Space group | C 1 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 70.522, 71.196, 73.140, 90.00, 100.91, 90.00 |
| R / Rfree (%) | 17.7 / 20.8 |
Other elements in 4loy:
The structure of Crystal Structure Analysis of Thrombin in Complex with Compound D57, 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2- Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1- Yl)- 3-Oxopropyl]Amide (SAR107375) also contains other interesting chemical elements:
| Fluorine | (F) | 1 atom |
| Sodium | (Na) | 2 atoms |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure Analysis of Thrombin in Complex with Compound D57, 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2- Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1- Yl)- 3-Oxopropyl]Amide (SAR107375)
(pdb code 4loy). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure Analysis of Thrombin in Complex with Compound D57, 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2- Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1- Yl)- 3-Oxopropyl]Amide (SAR107375), PDB code: 4loy:
Jump to Chlorine binding site number: 1; 2;
In total 2 binding sites of Chlorine where determined in the Crystal Structure Analysis of Thrombin in Complex with Compound D57, 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2- Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1- Yl)- 3-Oxopropyl]Amide (SAR107375), PDB code: 4loy:
Jump to Chlorine binding site number: 1; 2;
Chlorine binding site 1 out of 2 in 4loy
Go back to
Chlorine Binding Sites List in 4loy
Chlorine binding site 1 out
of 2 in the Crystal Structure Analysis of Thrombin in Complex with Compound D57, 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2- Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1- Yl)- 3-Oxopropyl]Amide (SAR107375)
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 Crystal Structure Analysis of Thrombin in Complex with Compound D57, 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2- Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1- Yl)- 3-Oxopropyl]Amide (SAR107375) within 5.0Å range:
|
Chlorine binding site 2 out of 2 in 4loy
Go back to
Chlorine Binding Sites List in 4loy
Chlorine binding site 2 out
of 2 in the Crystal Structure Analysis of Thrombin in Complex with Compound D57, 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2- Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1- Yl)- 3-Oxopropyl]Amide (SAR107375)
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 2 of Crystal Structure Analysis of Thrombin in Complex with Compound D57, 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2- Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1- Yl)- 3-Oxopropyl]Amide (SAR107375) within 5.0Å range:
|
Reference:
J.Meneyrol,
M.Follmann,
G.Lassalle,
V.Wehner,
G.Barre,
T.Rousseaux,
J.M.Altenburger,
F.Petit,
Z.Bocskei,
H.Schreuder,
N.Alet,
J.P.Herault,
L.Millet,
F.Dol,
P.Florian,
P.Schaeffer,
F.Sadoun,
S.Klieber,
C.Briot,
F.Bono,
J.M.Herbert.
5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2-Oxopyrrolidin-1-Yl) Benzenesulfonylamino]-3-(4-Methylpiperazin-1-Yl)-3- Oxopropyl]Amide (SAR107375), A Selective and Potent Orally Active Dual Thrombin and Factor Xa Inhibitor. J.Med.Chem. V. 56 9441 2013.
ISSN: ISSN 0022-2623
PubMed: 24175584
DOI: 10.1021/JM4005835
Page generated: Sun Jul 21 19:04:55 2024
ISSN: ISSN 0022-2623
PubMed: 24175584
DOI: 10.1021/JM4005835
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