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Chlorine in PDB 4y8x: Factor Xia in Complex with the Inhibitor Methyl (4-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 2-Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate
Enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl (4-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 2-Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate
All present enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl (4-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 2-Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate:
3.4.21.27;
3.4.21.27;
Protein crystallography data
The structure of Factor Xia in Complex with the Inhibitor Methyl (4-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 2-Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate, PDB code: 4y8x
was solved by
S.Sheriff,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 57.42 / 1.90 |
| Space group | P 32 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 78.780, 78.780, 106.320, 90.00, 90.00, 120.00 |
| R / Rfree (%) | 15.8 / 16.4 |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor Methyl (4-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 2-Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate
(pdb code 4y8x). 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 Methyl (4-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 2-Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate, PDB code: 4y8x:
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 Methyl (4-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 2-Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate, PDB code: 4y8x:
Jump to Chlorine binding site number: 1; 2;
Chlorine binding site 1 out of 2 in 4y8x
Go back to
Chlorine Binding Sites List in 4y8x
Chlorine binding site 1 out
of 2 in the Factor Xia in Complex with the Inhibitor Methyl (4-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 2-Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate
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 Methyl (4-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 2-Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate within 5.0Å range:
|
Chlorine binding site 2 out of 2 in 4y8x
Go back to
Chlorine Binding Sites List in 4y8x
Chlorine binding site 2 out
of 2 in the Factor Xia in Complex with the Inhibitor Methyl (4-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 2-Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate
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 Methyl (4-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 2-Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate within 5.0Å range:
|
Reference:
Z.Hu,
P.C.Wong,
P.J.Gilligan,
W.Han,
K.B.Pabbisetty,
J.M.Bozarth,
E.J.Crain,
T.Harper,
J.M.Luettgen,
J.E.Myers Jr.,
V.Ramamurthy,
K.A.Rossi,
S.Sheriff,
C.A.Watson,
A.Wei,
J.J.Zheng,
D.A.Seiffert,
R.R.Wexler,
M.L.Quan.
Discovery of A Potent Parenterally Administered Factor Xia Inhibitor with Hydroxyquinolin-2(1H)-One As the P2' Moiety Acs Med.Chem.Lett. V. 6 590 2015.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.5B00066
Page generated: Sat Dec 12 11:24:25 2020
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.5B00066
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