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Chlorine in PDB 4x6m: Factor Xia in Complex with the Inhibitor 1-{(1S)-1-[4-(3-Amino-1H- Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-3-[2- (Aminomethyl)-5-Chlorobenzyl]Urea
Enzymatic activity of Factor Xia in Complex with the Inhibitor 1-{(1S)-1-[4-(3-Amino-1H- Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-3-[2- (Aminomethyl)-5-Chlorobenzyl]Urea
All present enzymatic activity of Factor Xia in Complex with the Inhibitor 1-{(1S)-1-[4-(3-Amino-1H- Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-3-[2- (Aminomethyl)-5-Chlorobenzyl]Urea:
3.4.21.27;
3.4.21.27;
Protein crystallography data
The structure of Factor Xia in Complex with the Inhibitor 1-{(1S)-1-[4-(3-Amino-1H- Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-3-[2- (Aminomethyl)-5-Chlorobenzyl]Urea, PDB code: 4x6m
was solved by
A.Wei,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 21.80 / 2.40 |
| Space group | P 32 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 78.900, 78.900, 106.400, 90.00, 90.00, 120.00 |
| R / Rfree (%) | 19.1 / 23 |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor 1-{(1S)-1-[4-(3-Amino-1H- Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-3-[2- (Aminomethyl)-5-Chlorobenzyl]Urea
(pdb code 4x6m). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Factor Xia in Complex with the Inhibitor 1-{(1S)-1-[4-(3-Amino-1H- Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-3-[2- (Aminomethyl)-5-Chlorobenzyl]Urea, PDB code: 4x6m:
Jump to Chlorine binding site number: 1; 2;
In total 2 binding sites of Chlorine where determined in the Factor Xia in Complex with the Inhibitor 1-{(1S)-1-[4-(3-Amino-1H- Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-3-[2- (Aminomethyl)-5-Chlorobenzyl]Urea, PDB code: 4x6m:
Jump to Chlorine binding site number: 1; 2;
Chlorine binding site 1 out of 2 in 4x6m
Go back to
Chlorine Binding Sites List in 4x6m
Chlorine binding site 1 out
of 2 in the Factor Xia in Complex with the Inhibitor 1-{(1S)-1-[4-(3-Amino-1H- Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-3-[2- (Aminomethyl)-5-Chlorobenzyl]Urea
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 Factor Xia in Complex with the Inhibitor 1-{(1S)-1-[4-(3-Amino-1H- Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-3-[2- (Aminomethyl)-5-Chlorobenzyl]Urea within 5.0Å range:
|
Chlorine binding site 2 out of 2 in 4x6m
Go back to
Chlorine Binding Sites List in 4x6m
Chlorine binding site 2 out
of 2 in the Factor Xia in Complex with the Inhibitor 1-{(1S)-1-[4-(3-Amino-1H- Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-3-[2- (Aminomethyl)-5-Chlorobenzyl]Urea
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 Factor Xia in Complex with the Inhibitor 1-{(1S)-1-[4-(3-Amino-1H- Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-3-[2- (Aminomethyl)-5-Chlorobenzyl]Urea within 5.0Å range:
|
Reference:
D.J.P.Pinto,
J.M.Smallheer,
J.R.Corte,
E.J.D.Austin,
C.Wang,
T.Fang,
L.M.Smith Ii,
K.A.Rossi,
A.R.Rendina,
J.M.Bozarth,
G.Zhang,
A.Wei,
V.Ramamurthy,
S.Sheriff,
J.E.Myers Jr.,
P.E.Morin,
J.M.Luettgen,
D.A.Seiffert,
M.L.Quan,
R.R.Wexler.
Structure-Based Design of Inhibitors of Coagulation Factor Xia with Novel P1 Moieties Bioorg.Med.Chem.Lett. 2015.
ISSN: ESSN 1464-3405
Page generated: Sat Dec 12 11:19:38 2020
ISSN: ESSN 1464-3405
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