Chlorine in PDB 1ta6: Crystal Structure of Thrombin in Complex with Compound 14B

All present enzymatic activity of Crystal Structure of Thrombin in Complex with Compound 14B:
3.4.21.5;

The structure of Crystal Structure of Thrombin in Complex with Compound 14B, PDB code: 1ta6 was solved by T.J.Tucker, S.F.Brady, W.C.Lumma, S.D.Lewis, S.J.Gardel, A.M.Naylor-Olsen, Y.Yan, J.T.Sisko, K.J.Stauffer, B.Y.Lucas, J.J.Lynch, J.J.Cook, M.T.Stranieri, M.A.Holahan, E.A.Lyle, E.P.Baskin, I.-W.Chen, K.B.Dancheck, J.A.Krueger, C.M.Cooper, J.P.Vacca, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	6.00 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.400, 72.140, 73.520, 90.00, 101.00, 90.00
R / Rfree (%)	18.6 / n/a

The binding sites of Chlorine atom in the Crystal Structure of Thrombin in Complex with Compound 14B (pdb code 1ta6). 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 Crystal Structure of Thrombin in Complex with Compound 14B, PDB code: 1ta6:

Chlorine binding site 1 out of 1 in the Crystal Structure of Thrombin in Complex with Compound 14B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Thrombin in Complex with Compound 14B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:26.6 occ:1.00 CL A:177401 0.0 26.6 1.0 CDB A:177401 1.7 28.1 1.0 CGB A:177401 2.7 25.3 1.0 CE' A:177401 2.7 22.4 1.0 O A:TRP215 3.4 18.4 1.0 O A:PHE227 3.4 20.1 1.0 N A:PHE227 3.7 21.3 1.0 CG1 A:VAL213 3.7 20.7 1.0 CA A:GLY226 3.7 22.4 1.0 N A:TRP215 3.9 21.4 1.0 C A:TRP215 4.0 15.9 1.0 N A:SER214 4.0 19.4 1.0 C A:GLY226 4.0 23.3 1.0 CD' A:177401 4.0 27.5 1.0 CB' A:177401 4.0 26.4 1.0 CB A:ALA190 4.0 22.1 1.0 CZ A:TYR228 4.1 16.8 1.0 OH A:TYR228 4.2 18.8 1.0 C A:PHE227 4.2 21.0 1.0 CE2 A:TYR228 4.3 15.3 1.0 CA A:TRP215 4.4 19.7 1.0 CE1 A:TYR228 4.5 15.8 1.0 C A:SER214 4.5 20.4 1.0 CA A:VAL213 4.5 20.7 1.0 OD2 A:ASP189 4.5 26.7 1.0 CG' A:177401 4.5 29.5 1.0 O A:HOH603 4.6 23.9 1.0 CA A:PHE227 4.6 21.4 1.0 C A:VAL213 4.6 18.8 1.0 CB A:VAL213 4.7 22.6 1.0 CD2 A:TYR228 4.8 19.0 1.0 CA A:SER214 4.8 20.4 1.0 N A:GLY216 4.8 20.9 1.0 CD1 A:TYR228 4.9 16.5 1.0

T.J.Tucker, S.F.Brady, W.C.Lumma, S.D.Lewis, S.J.Gardel, A.M.Naylor-Olsen, Y.Yan, J.T.Sisko, K.J.Stauffer, B.Y.Lucas, J.J.Lynch, J.J.Cook, M.T.Stranieri, M.A.Holahan, E.A.Lyle, E.P.Baskin, I.-W.Chen, K.B.Dancheck, J.A.Krueger, C.M.Cooper, J.P.Vacca. Design and Synthesis of A Series of Potent and Orally Bioavailable Noncovalent Thrombin Inhibitors That Utilize Nonbasic Groups in the P1 Position J.Med.Chem. V. 41 3210 1998.
ISSN: ISSN 0022-2623
PubMed: 9703466
DOI: 10.1021/JM9801713