Chlorine in PDB 1zrb: Thrombin in Complex with An Azafluorenyl Inhibitor 23B

All present enzymatic activity of Thrombin in Complex with An Azafluorenyl Inhibitor 23B:
3.4.21.5;

The structure of Thrombin in Complex with An Azafluorenyl Inhibitor 23B, PDB code: 1zrb was solved by K.J.Stauffer, P.D.Williams, H.G.Selnick, P.G.Nantermet, C.L.Newton, C.F.Homnick, M.M.Zrada, S.D.Lewis, B.J.Lucas, J.A.Krueger, B.L.Pietrak, E.A.Lyle, R.Singh, C.Miller-Stein, R.B.White, B.Wong, A.A.Wallace, G.R.Sitko, J.J.Cook, M.A.Holahan, M.Stranieri-Michener, Y.M.Leonard, J.J.Lynch Jr., D.R.Mcmasters, Y.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	69.390, 71.310, 72.150, 90.00, 100.35, 90.00
R / Rfree (%)	22.3 / 27.9

The binding sites of Chlorine atom in the Thrombin in Complex with An Azafluorenyl Inhibitor 23B (pdb code 1zrb). 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 Thrombin in Complex with An Azafluorenyl Inhibitor 23B, PDB code: 1zrb:

Chlorine binding site 1 out of 1 in the Thrombin in Complex with An Azafluorenyl Inhibitor 23B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Thrombin in Complex with An Azafluorenyl Inhibitor 23B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:19.6 occ:1.00 CL1 A:0621001 0.0 19.6 1.0 C42 A:0621001 1.8 20.1 1.0 C43 A:0621001 2.8 19.8 1.0 C41 A:0621001 2.8 19.1 1.0 O A:TRP215 3.4 18.2 1.0 O A:PHE227 3.5 17.3 1.0 N A:PHE227 3.5 16.1 1.0 CG1 A:VAL213 3.6 15.1 1.0 CA A:GLY226 3.6 15.3 1.0 CB A:ALA190 3.8 17.6 1.0 C A:GLY226 3.9 15.8 1.0 N A:TRP215 3.9 18.1 1.0 C A:TRP215 3.9 19.0 1.0 N A:SER214 4.0 16.4 1.0 CZ A:TYR228 4.0 19.7 1.0 C38 A:0621001 4.1 20.7 1.0 C44 A:0621001 4.1 21.1 1.0 OH A:TYR228 4.2 18.5 1.0 C A:PHE227 4.2 16.6 1.0 CE2 A:TYR228 4.3 17.3 1.0 CE1 A:TYR228 4.3 17.8 1.0 CA A:TRP215 4.3 18.8 1.0 CA A:PHE227 4.5 15.5 1.0 OD2 A:ASP189 4.5 17.7 1.0 C A:SER214 4.5 16.8 1.0 CA A:VAL213 4.5 14.1 1.0 C45 A:0621001 4.6 20.6 1.0 CB A:VAL213 4.6 15.0 1.0 C A:VAL213 4.7 15.2 1.0 N A:GLY216 4.7 19.5 1.0 CD2 A:TYR228 4.8 15.0 1.0 O A:HOH1021 4.8 18.6 1.0 CD1 A:TYR228 4.8 18.8 1.0 CA A:SER214 4.8 17.1 1.0 O A:GLY226 4.9 16.1 1.0 CA A:ALA190 5.0 18.5 1.0

K.J.Stauffer, P.D.Williams, H.G.Selnick, P.G.Nantermet, C.L.Newton, C.F.Homnick, M.M.Zrada, S.D.Lewis, B.J.Lucas, J.A.Krueger, B.L.Pietrak, E.A.Lyle, R.Singh, C.Miller-Stein, R.B.White, B.Wong, A.A.Wallace, G.R.Sitko, J.J.Cook, M.A.Holahan, M.Stranieri-Michener, Y.M.Leonard, J.J.Lynch Jr., D.R.Mcmasters, Y.Yan. 9-Hydroxyazafluorenes and Their Use in Thrombin Inhibitors J.Med.Chem. V. 48 2282 2005.
ISSN: ISSN 0022-2623
PubMed: 15801822
DOI: 10.1021/JM049423S