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Atomistry » Chlorine » PDB 5qc8-5qht » 5qcn » |
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 AcidEnzymatic 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; 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:
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: Chlorine binding site 1 out of 1 in 5qcnGo 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
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.
Page generated: Sat Dec 12 12:16:57 2020
ISSN: ISSN 1520-4804 PubMed: 29077405 DOI: 10.1021/ACS.JMEDCHEM.7B01171 |
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