Chlorine in PDB 1sl3: Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor

All present enzymatic activity of Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor:
3.4.21.5;

The structure of Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor, PDB code: 1sl3 was solved by M.B.Young, J.C.Barrow, K.L.Glass, G.F.Lundell, C.L.Newton, J.M.Pellicore, K.E.Rittle, H.G.Selnick, K.J.Stauffer, J.P.Vacca, P.D.Williams, D.Bohn, F.C.Clayton, J.J.Cook, J.A.Krueger, L.C.Kuo, S.D.Lewis, B.J.Lucas, D.R.Mcmasters, C.Miller-Stein, B.L.Pietrak, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.81
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.000, 71.500, 72.500, 90.00, 100.60, 90.00
R / Rfree (%)	21 / 24

The structure of Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor (pdb code 1sl3). 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 Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor, PDB code: 1sl3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:18.3 occ:1.00 CL2 A:1701001 0.0 18.3 1.0 C24 A:1701001 1.7 18.8 1.0 C25 A:1701001 2.7 18.2 1.0 N23 A:1701001 2.8 17.4 1.0 C33 A:1701001 3.0 16.4 1.0 CD2 A:HIS57 3.6 17.0 1.0 CH2 A:TRP60E 3.6 31.6 1.0 CZ3 A:TRP60E 3.6 33.5 1.0 CZ A:TYR60B 3.6 18.8 1.0 CE2 A:TYR60B 3.6 19.1 1.0 CE1 A:TYR60B 3.8 17.8 1.0 CD2 A:TYR60B 3.8 18.3 1.0 CD1 A:LEU99 3.8 17.1 1.0 CG A:HIS57 3.9 14.6 1.0 CD1 A:TYR60B 4.0 17.7 1.0 CG A:TYR60B 4.0 17.0 1.0 N3 A:1701001 4.0 19.6 1.0 C22 A:1701001 4.1 17.3 1.0 CB A:HIS57 4.2 15.0 1.0 OH A:TYR60B 4.2 18.2 1.0 CZ2 A:TRP60E 4.2 33.6 1.0 CE3 A:TRP60E 4.2 32.8 1.0 NE2 A:HIS57 4.3 14.7 1.0 C34 A:1701001 4.3 15.8 1.0 O38 A:1701001 4.6 14.2 1.0 C21 A:1701001 4.6 17.3 1.0 CD2 A:LEU99 4.7 16.4 1.0 ND1 A:HIS57 4.7 15.6 1.0 CG A:LEU99 4.7 16.1 1.0 CE2 A:TRP60E 4.7 34.1 1.0 CD2 A:TRP60E 4.8 32.3 1.0 CE1 A:HIS57 4.9 17.6 1.0 CB A:TYR60B 5.0 16.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:15.4 occ:1.00 CL1 A:1701001 0.0 15.4 1.0 C44 A:1701001 1.7 16.0 1.0 C43 A:1701001 2.7 15.2 1.0 C45 A:1701001 2.7 14.2 1.0 O A:TRP215 3.4 12.6 1.0 O A:PHE227 3.5 12.7 1.0 N A:PHE227 3.6 12.5 1.0 CG1 A:VAL213 3.6 7.3 1.0 CA A:GLY226 3.7 13.1 1.0 C A:GLY226 3.9 12.3 1.0 C A:TRP215 3.9 13.3 1.0 N A:TRP215 4.0 13.2 1.0 CB A:ALA190 4.0 13.2 1.0 C40 A:1701001 4.0 15.6 1.0 CZ A:TYR228 4.1 10.3 1.0 C47 A:1701001 4.1 16.5 1.0 N A:SER214 4.1 11.6 1.0 OH A:TYR228 4.2 13.4 1.0 C A:PHE227 4.2 12.7 1.0 CE2 A:TYR228 4.3 10.4 1.0 CE1 A:TYR228 4.3 10.8 1.0 OD2 A:ASP189 4.3 9.9 1.0 CA A:TRP215 4.4 13.7 1.0 CA A:PHE227 4.5 12.8 1.0 C50 A:1701001 4.5 16.2 1.0 C A:SER214 4.5 11.7 1.0 CA A:VAL213 4.6 8.7 1.0 CB A:VAL213 4.7 10.4 1.0 O A:HOH1015 4.7 16.1 1.0 C A:VAL213 4.7 10.5 1.0 N A:GLY216 4.8 13.6 1.0 CD2 A:TYR228 4.8 11.1 1.0 CD1 A:TYR228 4.8 10.5 1.0 CA A:SER214 4.9 13.0 1.0 O A:GLY226 4.9 12.0 1.0

M.B.Young, J.C.Barrow, K.L.Glass, G.F.Lundell, C.L.Newton, J.M.Pellicore, K.E.Rittle, H.G.Selnick, K.J.Stauffer, J.P.Vacca, P.D.Williams, D.Bohn, F.C.Clayton, J.J.Cook, J.A.Krueger, L.C.Kuo, S.D.Lewis, B.J.Lucas, D.R.Mcmasters, C.Miller-Stein, B.L.Pietrak. Discovery and Evaluation of Potent P1 Aryl Heterocycle-Based Thrombin Inhibitors J.Med.Chem. V. 47 2995 2004.
ISSN: ISSN 0022-2623
PubMed: 15163182
DOI: 10.1021/JM030303E