Chlorine in PDB 1z71: Thrombin and P2 Pyridine N-Oxide Inhibitor Complex Structure

All present enzymatic activity of Thrombin and P2 Pyridine N-Oxide Inhibitor Complex Structure:
3.4.21.5;

The structure of Thrombin and P2 Pyridine N-Oxide Inhibitor Complex Structure, PDB code: 1z71 was solved by P.G.Nantermet, C.S.Burgey, K.A.Robinson, J.M.Pellicore, C.L.Newton, J.Z.Deng, T.A.Lyle, H.G.Selnick, S.D.Lewis, B.J.Lucas, J.A.Krueger, C.Miller-Stein, R.B.White, B.Wong, D.R.Mcmasters, A.A.Wallace, J.J.Lynchjr., Y.Yan, Z.Chen, L.Kuo, S.J.Gardell, J.A.Shafer, J.P.Vacca, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	69.970, 71.490, 72.260, 90.00, 100.50, 90.00
R / Rfree (%)	22.3 / 25.4

The structure of Thrombin and P2 Pyridine N-Oxide Inhibitor Complex Structure also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Thrombin and P2 Pyridine N-Oxide Inhibitor Complex Structure (pdb code 1z71). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Thrombin and P2 Pyridine N-Oxide Inhibitor Complex Structure, PDB code: 1z71:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Thrombin and P2 Pyridine N-Oxide Inhibitor Complex Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Thrombin and P2 Pyridine N-Oxide Inhibitor Complex Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:16.3 occ:1.00 CL2 A:L171001 0.0 16.3 1.0 C24 A:L171001 1.7 16.5 1.0 C25 A:L171001 2.7 16.3 1.0 C10 A:L171001 2.7 14.8 1.0 C33 A:L171001 3.1 16.9 1.0 CD2 A:HIS57 3.5 15.9 1.0 CZ3 A:TRP60D 3.7 29.5 1.0 CE2 A:TYR60A 3.7 17.8 1.0 CG A:HIS57 3.8 15.5 1.0 CH2 A:TRP60D 3.8 27.9 1.0 CZ A:TYR60A 3.8 16.6 1.0 CD2 A:TYR60A 3.8 15.8 1.0 CD1 A:LEU99 3.9 18.3 1.0 N2 A:L171001 4.0 15.7 1.0 CE1 A:TYR60A 4.0 17.4 1.0 C3 A:L171001 4.0 17.0 1.0 CG A:TYR60A 4.0 16.6 1.0 CB A:HIS57 4.0 14.7 1.0 CD1 A:TYR60A 4.1 15.7 1.0 NE2 A:HIS57 4.1 15.3 1.0 CE3 A:TRP60D 4.2 29.9 1.0 C34 A:L171001 4.3 18.2 1.0 CZ2 A:TRP60D 4.4 29.2 1.0 OH A:TYR60A 4.4 18.6 1.0 C21 A:L171001 4.5 16.3 1.0 ND1 A:HIS57 4.5 15.6 1.0 O38 A:L171001 4.6 17.0 1.0 CD2 A:LEU99 4.7 20.1 1.0 CE1 A:HIS57 4.7 17.0 1.0 CG A:LEU99 4.8 17.5 1.0 CD2 A:TRP60D 4.8 29.3 1.0 CE2 A:TRP60D 4.9 29.9 1.0 CB A:TYR60A 4.9 15.9 1.0

Chlorine binding site 2 out of 2 in the Thrombin and P2 Pyridine N-Oxide Inhibitor Complex Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Thrombin and P2 Pyridine N-Oxide Inhibitor Complex Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:15.1 occ:1.00 CL1 A:L171001 0.0 15.1 1.0 C44 A:L171001 1.7 16.5 1.0 C43 A:L171001 2.7 14.4 1.0 C45 A:L171001 2.7 15.2 1.0 O A:TRP215 3.4 13.5 1.0 O A:PHE227 3.4 14.8 1.0 N A:PHE227 3.5 11.8 1.0 CA A:GLY226 3.6 13.2 1.0 CG1 A:VAL213 3.7 12.3 1.0 C A:GLY226 3.9 11.5 1.0 C A:TRP215 3.9 14.6 1.0 N A:TRP215 3.9 13.6 1.0 N A:SER214 4.0 12.1 1.0 CZ A:TYR228 4.0 14.0 1.0 C40 A:L171001 4.1 14.7 1.0 C9 A:L171001 4.1 15.5 1.0 C A:PHE227 4.1 12.1 1.0 OH A:TYR228 4.2 15.5 1.0 CB A:ALA190 4.3 13.1 1.0 CE2 A:TYR228 4.3 11.4 1.0 CE1 A:TYR228 4.3 12.8 1.0 CA A:TRP215 4.3 14.6 1.0 C A:SER214 4.4 12.1 1.0 CA A:PHE227 4.4 11.7 1.0 CA A:VAL213 4.5 11.4 1.0 C50 A:L171001 4.6 14.6 1.0 OD2 A:ASP189 4.6 14.6 1.0 C A:VAL213 4.6 12.3 1.0 CB A:VAL213 4.7 11.8 1.0 O A:HOH1023 4.7 15.9 1.0 CA A:SER214 4.7 12.9 1.0 CD2 A:TYR228 4.8 11.3 1.0 CD1 A:TYR228 4.8 11.5 1.0 N A:GLY216 4.8 15.2 1.0 O A:GLY226 4.9 11.9 1.0 O A:SER214 5.0 15.1 1.0 N A:GLY226 5.0 12.4 1.0 CG A:TYR228 5.0 11.8 1.0

P.G.Nantermet, C.S.Burgey, K.A.Robinson, J.M.Pellicore, C.L.Newton, J.Z.Deng, H.G.Selnick, S.D.Lewis, B.J.Lucas, J.A.Krueger, C.Miller-Stein, R.B.White, B.Wong, D.R.Mcmasters, A.A.Wallace, J.J.Lynch Jr., Y.Yan, Z.Chen, L.Kuo, S.J.Gardell, J.A.Shafer, J.P.Vacca, T.A.Lyle. P(2) Pyridine N-Oxide Thrombin Inhibitors: A Novel Peptidomimetic Scaffold Bioorg.Med.Chem.Lett. V. 15 2771 2005.
ISSN: ISSN 0960-894X
PubMed: 15911253
DOI: 10.1016/J.BMCL.2005.03.110