Chlorine in PDB 1nt1: Thrombin in Complex with Selective Macrocyclic Inhibitor

All present enzymatic activity of Thrombin in Complex with Selective Macrocyclic Inhibitor:
3.4.21.5;

The structure of Thrombin in Complex with Selective Macrocyclic Inhibitor, PDB code: 1nt1 was solved by P.G.Nantermet, J.C.Barrow, C.L.Newton, J.M.Pellicore, M.Young, S.D.Lewis, B.J.Lucas, J.A.Krueger, D.R.Mcmasters, Y.Yan, L.C.Kuo, J.P.Vacca, H.G.Selnick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	6.00 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.100, 72.100, 73.200, 90.00, 100.90, 90.00
R / Rfree (%)	19 / n/a

The binding sites of Chlorine atom in the Thrombin in Complex with Selective Macrocyclic Inhibitor (pdb code 1nt1). 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 Selective Macrocyclic Inhibitor, PDB code: 1nt1:

Chlorine binding site 1 out of 1 in the Thrombin in Complex with Selective Macrocyclic Inhibitor


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 Selective Macrocyclic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl247 b:27.5 occ:1.00 CL68 A:T76247 0.0 27.5 1.0 C5 A:T76247 1.7 29.6 1.0 C4 A:T76247 2.7 28.5 1.0 C6 A:T76247 2.7 30.3 1.0 O A:PHE227 3.4 14.0 1.0 O A:TRP215 3.5 15.3 1.0 CG1 A:VAL213 3.6 10.8 1.0 N A:PHE227 3.7 13.8 1.0 CA A:GLY226 3.7 15.8 1.0 CB A:ALA190 3.9 15.8 1.0 N A:SER214 3.9 14.3 1.0 C3 A:T76247 4.0 30.8 1.0 C A:GLY226 4.0 12.7 1.0 N A:TRP215 4.0 17.8 1.0 C1 A:T76247 4.0 30.1 1.0 CZ A:TYR228 4.1 9.5 1.0 C A:TRP215 4.1 14.7 1.0 OH A:TYR228 4.2 11.2 1.0 C A:PHE227 4.3 14.2 1.0 CE2 A:TYR228 4.3 8.3 1.0 CE1 A:TYR228 4.4 8.6 1.0 CA A:VAL213 4.4 12.3 1.0 C2 A:T76247 4.5 33.0 1.0 CA A:TRP215 4.5 15.7 1.0 C A:SER214 4.5 16.9 1.0 CB A:VAL213 4.6 15.7 1.0 C A:VAL213 4.6 12.2 1.0 CA A:PHE227 4.6 13.0 1.0 O A:HOH603 4.6 14.2 1.0 CA A:SER214 4.8 15.3 1.0 CD2 A:TYR228 4.8 8.1 1.0 OD2 A:ASP189 4.8 23.1 1.0 CD1 A:TYR228 4.9 8.3 1.0 N A:GLY216 4.9 15.1 1.0 O A:GLY226 5.0 13.2 1.0

P.G.Nantermet, J.C.Barrow, C.L.Newton, J.M.Pellicore, M.Young, S.D.Lewis, B.J.Lucas, J.A.Krueger, D.R.Mcmasters, Y.Yan, L.C.Kuo, J.P.Vacca, H.G.Selnick. Design and Synthesis of Potent and Selective Macrocyclic Thrombin Inhibitors Bioorg.Med.Chem.Lett. V. 13 2781 2003.
ISSN: ISSN 0960-894X
PubMed: 12873514
DOI: 10.1016/S0960-894X(03)00506-7