Chlorine in PDB 2uwo: Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa

All present enzymatic activity of Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa:
3.4.21.6;

The structure of Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa, PDB code: 2uwo was solved by R.J.Young, D.Brown, C.L.Burns-Kurtis, C.Chan, M.A.Convery, J.A.Hubbard, H.A.Kelly, A.J.Pateman, A.Patikis, S.Senger, G.P.Shah, J.R.Toomey, N.S.Watson, P.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.691, 72.799, 77.706, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 25.4

The binding sites of Chlorine atom in the Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa (pdb code 2uwo). 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 Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa, PDB code: 2uwo:

Chlorine binding site 1 out of 1 in the Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1245 b:24.9 occ:1.00 CL1 A:7011245 0.0 24.9 1.0 C1 A:7011245 1.7 27.0 1.0 C2 A:7011245 2.8 25.0 1.0 S6 A:7011245 3.0 25.6 1.0 N A:ILE227 3.5 21.4 1.0 O A:ILE227 3.5 20.8 1.0 CZ A:TYR228 3.6 18.9 1.0 CA A:GLY226 3.6 24.9 1.0 CE1 A:TYR228 3.7 22.1 1.0 O A:TRP215 3.7 23.5 1.0 CG1 A:VAL213 3.8 18.6 1.0 OH A:TYR228 3.8 23.8 1.0 CB A:ALA190 3.8 22.0 1.0 C A:GLY226 3.8 24.1 1.0 C3 A:7011245 4.0 24.9 1.0 CE2 A:TYR228 4.1 19.7 1.0 C4 A:7011245 4.1 29.4 1.0 C A:ILE227 4.1 20.2 1.0 CD1 A:TYR228 4.2 18.3 1.0 N A:SER214 4.3 20.8 1.0 C A:TRP215 4.4 21.7 1.0 O A:HOH2147 4.4 25.0 1.0 N A:TRP215 4.4 19.9 1.0 CA A:ILE227 4.5 20.6 1.0 OD1 A:ASP189 4.5 28.6 1.0 CD2 A:TYR228 4.5 18.3 1.0 CG A:TYR228 4.6 18.7 1.0 CA A:VAL213 4.6 18.5 1.0 CB A:VAL213 4.7 17.0 1.0 O A:GLY226 4.8 23.8 1.0 N A:GLY226 4.9 25.7 1.0 CA A:TRP215 4.9 23.5 1.0 C A:VAL213 4.9 19.0 1.0 CA A:ALA190 5.0 23.2 1.0

R.J.Young, D.Brown, C.L.Burns-Kurtis, C.Chan, M.A.Convery, J.A.Hubbard, H.A.Kelly, A.J.Pateman, A.Patikis, S.Senger, G.P.Shah, J.R.Toomey, N.S.Watson, P.Zhou. Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa. Bioorg.Med.Chem.Lett. V. 17 2927 2007.
ISSN: ISSN 0960-894X
PubMed: 17420122
DOI: 10.1016/J.BMCL.2007.03.080