Chlorine in PDB 1zgv: Thrombin in Complex with An Oxazolopyridine Inhibitor 2

All present enzymatic activity of Thrombin in Complex with An Oxazolopyridine Inhibitor 2:
3.4.21.5;

The structure of Thrombin in Complex with An Oxazolopyridine Inhibitor 2, PDB code: 1zgv was solved by J.Z.Deng, D.R.Mcmasters, P.M.Rabbat, P.D.Williams, C.A.Coburn, Y.Yan, L.C.Kuo, S.D.Lewis, B.J.Lucas, J.A.Krueger, B.Strulovici, J.P.Vacca, T.A.Lyle, C.S.Burgey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.340, 72.330, 73.020, 90.00, 101.07, 90.00
R / Rfree (%)	19.7 / 22.8

The binding sites of Chlorine atom in the Thrombin in Complex with An Oxazolopyridine Inhibitor 2 (pdb code 1zgv). 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 Oxazolopyridine Inhibitor 2, PDB code: 1zgv:

Chlorine binding site 1 out of 1 in the Thrombin in Complex with An Oxazolopyridine Inhibitor 2


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 Oxazolopyridine Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:52.9 occ:1.00 CL41 A:5011001 0.0 52.9 1.0 C5 A:5011001 1.7 51.1 1.0 C4 A:5011001 2.7 50.7 1.0 C6 A:5011001 2.8 50.7 1.0 O A:TRP215 3.3 33.2 1.0 CA A:GLY226 3.5 25.6 1.0 N A:PHE227 3.5 21.3 1.0 O A:PHE227 3.6 19.3 1.0 CG1 A:VAL213 3.6 21.4 1.0 C A:GLY226 3.9 22.6 1.0 C A:TRP215 3.9 31.7 1.0 CZ A:TYR228 4.0 18.7 1.0 C3 A:5011001 4.0 50.9 1.0 CB A:ALA190 4.0 31.0 1.0 OH A:TYR228 4.1 22.4 1.0 C1 A:5011001 4.1 50.2 1.0 CE1 A:TYR228 4.2 21.6 1.0 N A:TRP215 4.2 27.3 1.0 C A:PHE227 4.3 19.9 1.0 N A:SER214 4.3 22.5 1.0 CE2 A:TYR228 4.3 18.1 1.0 O A:HOH1011 4.5 26.4 1.0 OD2 A:ASP189 4.5 31.9 1.0 CA A:TRP215 4.5 29.7 1.0 C2 A:5011001 4.5 50.7 1.0 CA A:PHE227 4.5 21.2 1.0 N A:GLY216 4.7 33.1 1.0 CA A:VAL213 4.7 20.9 1.0 CB A:VAL213 4.7 21.3 1.0 C A:SER214 4.8 26.2 1.0 CD1 A:TYR228 4.8 19.3 1.0 C A:VAL213 4.9 21.8 1.0 CD2 A:TYR228 4.9 18.0 1.0 O A:GLY226 4.9 21.9 1.0 CA A:GLY216 4.9 36.5 1.0 N A:GLY226 4.9 26.1 1.0

J.Z.Deng, D.R.Mcmasters, P.M.Rabbat, P.D.Williams, C.A.Coburn, Y.Yan, L.C.Kuo, S.D.Lewis, B.J.Lucas, J.A.Krueger, B.Strulovici, J.P.Vacca, T.A.Lyle, C.S.Burgey. Development of An Oxazolopyridine Series of Dual Thrombin/Factor Xa Inhibitors Via Structure-Guided Lead Optimization. Bioorg.Med.Chem.Lett. V. 15 4411 2005.
ISSN: ISSN 0960-894X
PubMed: 16137886
DOI: 10.1016/J.BMCL.2005.07.022