Chlorine in PDB 2vio: Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator

All present enzymatic activity of Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator:
3.4.21.73;

The structure of Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator, PDB code: 2vio was solved by M.Frederickson, O.Callaghan, G.Chessari, M.Congreve, S.R.Cowan, J.E.Matthews, R.Mcmenamin, D.Smith, M.Vinkovic, N.G.Wallis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.66 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.404, 54.184, 81.483, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 25

The binding sites of Chlorine atom in the Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator (pdb code 2vio). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator, PDB code: 2vio:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1246 b:31.0 occ:1.00 CL7 A:L1O1246 0.0 31.0 1.0 C6 A:L1O1246 1.7 31.1 1.0 C8 A:L1O1246 2.7 27.2 1.0 C5 A:L1O1246 2.7 30.5 1.0 O4 A:L1O1246 3.0 26.5 1.0 SG A:CYS220 3.4 20.2 1.0 O A:HOH2186 3.5 49.8 1.0 N A:GLN192 3.5 12.3 1.0 C3 A:L1O1246 3.8 25.1 1.0 O A:HOH2246 3.9 32.6 1.0 CB A:GLN192 4.0 11.8 1.0 C9 A:L1O1246 4.0 31.6 1.0 C11 A:L1O1246 4.0 26.4 1.0 CA A:GLN192 4.1 11.5 1.0 O A:GLY219 4.2 23.6 1.0 SG A:CYS191 4.2 20.5 1.0 O A:HOH2180 4.3 26.0 1.0 C A:CYS191 4.3 17.3 1.0 C A:GLY219 4.5 24.2 1.0 C10 A:L1O1246 4.5 27.6 1.0 CA A:CYS191 4.5 15.7 1.0 CA A:GLY219 4.7 20.3 1.0 N A:GLY219 4.9 20.6 1.0 O A:HOH2243 5.0 24.9 1.0 O A:GLY216 5.0 26.3 1.0

Chlorine binding site 2 out of 2 in the Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1246 b:31.7 occ:1.00 CL12 A:L1O1246 0.0 31.7 1.0 C11 A:L1O1246 1.7 26.4 1.0 C10 A:L1O1246 2.7 27.6 1.0 C5 A:L1O1246 2.7 30.5 1.0 O4 A:L1O1246 2.9 26.5 1.0 C3 A:L1O1246 3.2 25.1 1.0 CG1 A:VAL213 3.3 13.7 1.0 OG A:SER195 3.8 18.3 1.0 C2 A:L1O1246 3.8 24.9 1.0 O A:HOH2236 3.8 25.9 1.0 N A:TRP215 3.8 17.3 1.0 CA A:TRP215 3.8 18.2 1.0 C A:SER214 4.0 19.7 1.0 O A:SER214 4.0 17.1 1.0 C9 A:L1O1246 4.0 31.6 1.0 C6 A:L1O1246 4.0 31.1 1.0 C A:TRP215 4.1 21.2 1.0 OG A:SER190 4.3 24.4 1.0 O A:TRP215 4.3 17.6 1.0 N A:SER214 4.3 14.1 1.0 O A:CYS191 4.5 14.6 1.0 C8 A:L1O1246 4.5 27.2 1.0 N A:GLY216 4.6 18.8 1.0 CA A:SER214 4.7 14.8 1.0 CB A:SER190 4.8 15.2 1.0 O A:HOH2271 4.8 21.1 1.0 CB A:VAL213 4.8 14.2 1.0 C A:VAL213 4.8 15.8 1.0 C A:CYS191 4.8 17.3 1.0 O A:HOH2243 4.8 24.9 1.0 N A:SER195 4.8 13.1 1.0 CA A:SER195 4.9 14.2 1.0 CB A:SER195 4.9 15.7 1.0

M.Frederickson, O.Callaghan, G.Chessari, M.Congreve, S.R.Cowan, J.E.Matthews, R.Mcmenamin, D.Smith, M.Vinkovic, N.G.Wallis. Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator J.Med.Chem. V. 51 183 2008.
ISSN: ISSN 0022-2623
PubMed: 18163548
DOI: 10.1021/JM701359Z