Chlorine in PDB 1ta2: Crystal Structure of Thrombin in Complex with Compound 1

All present enzymatic activity of Crystal Structure of Thrombin in Complex with Compound 1:
3.4.21.5;

The structure of Crystal Structure of Thrombin in Complex with Compound 1, PDB code: 1ta2 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)	8.00 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.810, 72.360, 72.960, 90.00, 100.90, 90.00
R / Rfree (%)	15 / n/a

The binding sites of Chlorine atom in the Crystal Structure of Thrombin in Complex with Compound 1 (pdb code 1ta2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Thrombin in Complex with Compound 1, PDB code: 1ta2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Thrombin in Complex with Compound 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:30.6 occ:1.00 CL1 A:176401 0.0 30.6 1.0 CG' A:176401 1.7 24.8 1.0 CB' A:176401 2.6 24.4 1.0 CD' A:176401 2.7 22.0 1.0 CA' A:176401 2.9 25.5 1.0 N A:GLU192 3.5 28.6 1.0 C A:CYS191 3.6 26.1 1.0 N' A:176401 3.7 29.1 1.0 O A:HOH912 3.8 58.1 1.0 CGB A:176401 3.8 23.0 1.0 CA A:CYS191 3.9 24.6 1.0 O A:176401 3.9 32.4 1.0 CE' A:176401 3.9 21.2 1.0 CA A:GLU192 4.0 29.6 1.0 SG A:CYS220 4.0 20.1 1.0 C A:176401 4.1 29.6 1.0 O A:CYS191 4.1 27.1 1.0 O A:GLY219 4.3 34.9 1.0 CDB A:176401 4.4 21.9 1.0 O0 A:176401 4.4 28.5 1.0 CB A:GLU192 4.6 31.2 1.0 N A:CYS191 4.7 21.6 1.0 SG A:CYS191 4.9 24.4 1.0 N A:GLY216 4.9 18.4 1.0 C A:GLY219 4.9 32.3 1.0 CB A:CYS191 5.0 25.1 1.0 O A:GLY216 5.0 24.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Thrombin in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Thrombin in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:17.8 occ:1.00 CL2 A:176401 0.0 17.8 1.0 CDB A:176401 1.7 21.9 1.0 CGB A:176401 2.6 23.0 1.0 CE' A:176401 2.7 21.2 1.0 O A:TRP215 3.4 21.3 1.0 CG1 A:VAL213 3.6 19.3 1.0 CB A:ALA190 3.7 15.2 1.0 CA A:GLY226 3.8 23.0 1.0 O A:PHE227 3.8 15.6 1.0 N A:PHE227 3.8 18.5 1.0 C A:TRP215 3.9 19.1 1.0 CB' A:176401 3.9 24.4 1.0 CD' A:176401 3.9 22.0 1.0 N A:TRP215 4.1 20.1 1.0 C A:GLY226 4.2 20.8 1.0 CZ A:TYR228 4.3 8.5 1.0 CG' A:176401 4.4 24.8 1.0 OH A:TYR228 4.4 14.1 1.0 N A:SER214 4.4 17.8 1.0 CA A:TRP215 4.4 19.3 1.0 OD2 A:ASP189 4.5 29.4 1.0 N A:GLY216 4.5 18.4 1.0 CE2 A:TYR228 4.6 6.2 1.0 C A:PHE227 4.6 15.0 1.0 CE1 A:TYR228 4.7 7.5 1.0 C A:SER214 4.7 20.6 1.0 CA A:VAL213 4.7 16.7 1.0 CB A:VAL213 4.7 21.1 1.0 C A:VAL213 4.8 17.0 1.0 CA A:GLY216 4.8 20.8 1.0 CA A:PHE227 4.9 15.3 1.0 CA A:ALA190 4.9 16.9 1.0 O A:HOH603 4.9 22.1 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