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Chlorine in PDB 5qcn: Factor Xia in Complex with the Inhibitor 4-[[(1~{S})-2-[(~{E})-3-[5- Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl]-5-[(3~{S})-3- Ethoxycarbonylpiperidin-1-Yl]Carbonyl-3,4-Dihydro-1~{H}-Isoquinolin- 1-Yl]Carbonylamino]Benzoic Acid
Enzymatic activity of Factor Xia in Complex with the Inhibitor 4-[[(1~{S})-2-[(~{E})-3-[5- Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl]-5-[(3~{S})-3- Ethoxycarbonylpiperidin-1-Yl]Carbonyl-3,4-Dihydro-1~{H}-Isoquinolin- 1-Yl]Carbonylamino]Benzoic Acid
All present enzymatic activity of Factor Xia in Complex with the Inhibitor 4-[[(1~{S})-2-[(~{E})-3-[5- Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl]-5-[(3~{S})-3- Ethoxycarbonylpiperidin-1-Yl]Carbonyl-3,4-Dihydro-1~{H}-Isoquinolin- 1-Yl]Carbonylamino]Benzoic Acid:
3.4.21.27;
3.4.21.27;
Protein crystallography data
The structure of Factor Xia in Complex with the Inhibitor 4-[[(1~{S})-2-[(~{E})-3-[5- Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl]-5-[(3~{S})-3- Ethoxycarbonylpiperidin-1-Yl]Carbonyl-3,4-Dihydro-1~{H}-Isoquinolin- 1-Yl]Carbonylamino]Benzoic Acid, PDB code: 5qcn
was solved by
S.Sheriff,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 23.18 / 2.30 |
| Space group | P 32 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 78.900, 78.900, 105.200, 90.00, 90.00, 120.00 |
| R / Rfree (%) | 19.3 / 24.3 |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor 4-[[(1~{S})-2-[(~{E})-3-[5- Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl]-5-[(3~{S})-3- Ethoxycarbonylpiperidin-1-Yl]Carbonyl-3,4-Dihydro-1~{H}-Isoquinolin- 1-Yl]Carbonylamino]Benzoic Acid
(pdb code 5qcn). 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 Factor Xia in Complex with the Inhibitor 4-[[(1~{S})-2-[(~{E})-3-[5- Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl]-5-[(3~{S})-3- Ethoxycarbonylpiperidin-1-Yl]Carbonyl-3,4-Dihydro-1~{H}-Isoquinolin- 1-Yl]Carbonylamino]Benzoic Acid, PDB code: 5qcn:
In total only one binding site of Chlorine was determined in the Factor Xia in Complex with the Inhibitor 4-[[(1~{S})-2-[(~{E})-3-[5- Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl]-5-[(3~{S})-3- Ethoxycarbonylpiperidin-1-Yl]Carbonyl-3,4-Dihydro-1~{H}-Isoquinolin- 1-Yl]Carbonylamino]Benzoic Acid, PDB code: 5qcn:
Chlorine binding site 1 out of 1 in 5qcn
Go back to
Chlorine Binding Sites List in 5qcn
Chlorine binding site 1 out
of 1 in the Factor Xia in Complex with the Inhibitor 4-[[(1~{S})-2-[(~{E})-3-[5- Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl]-5-[(3~{S})-3- Ethoxycarbonylpiperidin-1-Yl]Carbonyl-3,4-Dihydro-1~{H}-Isoquinolin- 1-Yl]Carbonylamino]Benzoic Acid
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 4-[[(1~{S})-2-[(~{E})-3-[5- Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl]-5-[(3~{S})-3- Ethoxycarbonylpiperidin-1-Yl]Carbonyl-3,4-Dihydro-1~{H}-Isoquinolin- 1-Yl]Carbonylamino]Benzoic Acid within 5.0Å range:
|
Reference:
D.J.P.Pinto,
M.J.Orwat,
L.M.Smith,
M.L.Quan,
P.Y.S.Lam,
K.A.Rossi,
A.Apedo,
J.M.Bozarth,
Y.Wu,
J.J.Zheng,
B.Xin,
N.Toussaint,
P.Stetsko,
O.Gudmundsson,
B.Maxwell,
E.J.Crain,
P.C.Wong,
Z.Lou,
T.W.Harper,
S.A.Chacko,
J.E.Myers,
S.Sheriff,
H.Zhang,
X.Hou,
A.Mathur,
D.A.Seiffert,
R.R.Wexler,
J.M.Luettgen,
W.R.Ewing.
Discovery of A Parenteral Small Molecule Coagulation Factor Xia Inhibitor Clinical Candidate (Bms-962212). J. Med. Chem. V. 60 9703 2017.
ISSN: ISSN 1520-4804
PubMed: 29077405
DOI: 10.1021/ACS.JMEDCHEM.7B01171
Page generated: Sat Jul 12 07:28:10 2025
ISSN: ISSN 1520-4804
PubMed: 29077405
DOI: 10.1021/ACS.JMEDCHEM.7B01171
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