Chlorine in PDB 2bvx: Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker

All present enzymatic activity of Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker:
3.4.21.5;

The structure of Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker, PDB code: 2bvx was solved by S.Bulat, S.Bosio, E.Grabowski, M.A.Papadopoulos, S.Cerezo-Galvez, C.Rosenbaum, V.G.Matassa, I.Ott, G.Metz, J.Schamberger, R.Sekul, A.Feurer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 3.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.004, 71.711, 72.646, 90.00, 100.75, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker (pdb code 2bvx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker, PDB code: 2bvx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl1246 b:74.1 occ:1.00 CL2 H:5CB1246 0.0 74.1 1.0 C6 H:5CB1246 1.7 74.1 1.0 C4 H:5CB1246 2.7 74.1 1.0 C8 H:5CB1246 2.7 74.1 1.0 O H:PHE227 3.4 36.4 1.0 CG1 H:VAL213 3.6 25.1 1.0 O H:TRP215 3.6 36.7 1.0 N H:PHE227 3.6 36.4 1.0 N H:SER214 3.8 32.8 1.0 CB H:ALA190 3.9 15.5 1.0 CA H:GLY226 4.0 25.9 1.0 C9 H:5CB1246 4.0 74.1 1.0 C5 H:5CB1246 4.0 74.1 1.0 CE2 H:TYR228 4.1 44.1 1.0 C H:PHE227 4.1 36.4 1.0 C H:GLY226 4.1 25.9 1.0 C H:TRP215 4.1 36.7 1.0 CA H:VAL213 4.2 23.3 1.0 N H:TRP215 4.3 36.7 1.0 CB H:VAL213 4.4 25.1 1.0 CD2 H:TYR228 4.4 44.1 1.0 CZ H:TYR228 4.4 44.1 1.0 C H:VAL213 4.4 23.3 1.0 C H:SER214 4.4 32.8 1.0 CA H:PHE227 4.5 36.4 1.0 C7 H:5CB1246 4.5 74.1 1.0 CA H:TRP215 4.7 36.7 1.0 CA H:SER214 4.7 32.8 1.0 OH H:TYR228 4.7 44.1 1.0 CG2 H:VAL213 4.8 25.1 1.0 N H:GLY216 4.8 33.0 1.0 O H:SER214 4.9 32.8 1.0 CG H:TYR228 4.9 44.1 1.0 CE1 H:TYR228 5.0 44.1 1.0

Chlorine binding site 2 out of 2 in the Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl1246 b:74.1 occ:1.00 CL3 H:5CB1246 0.0 74.1 1.0 C17 H:5CB1246 1.7 74.1 1.0 C19 H:5CB1246 2.7 74.1 1.0 N18 H:5CB1246 2.8 74.1 1.0 C16 H:5CB1246 3.1 74.1 1.0 O H:HOH2037 3.3 38.2 1.0 CE2 H:TYR60A 3.4 26.6 1.0 CZ H:TYR60A 3.6 26.6 1.0 CD2 H:HIS57 3.6 41.0 1.0 CD2 H:TYR60A 3.7 26.6 1.0 CZ3 H:TRP60D 3.8 28.9 1.0 CH2 H:TRP60D 3.9 28.9 1.0 CE1 H:TYR60A 4.0 26.6 1.0 OH H:TYR60A 4.0 26.6 1.0 N21 H:5CB1246 4.1 74.1 1.0 C20 H:5CB1246 4.1 74.1 1.0 CG H:TYR60A 4.1 26.6 1.0 C15 H:5CB1246 4.2 74.1 1.0 O32 H:5CB1246 4.2 74.1 1.0 CD1 H:TYR60A 4.3 26.6 1.0 CG H:HIS57 4.3 41.0 1.0 CD1 H:LEU99 4.3 35.7 1.0 CE3 H:TRP60D 4.5 28.9 1.0 CB H:HIS57 4.5 41.0 1.0 NE2 H:HIS57 4.6 41.0 1.0 C22 H:5CB1246 4.6 74.1 1.0 CZ2 H:TRP60D 4.6 28.9 1.0

S.Bulat, S.Bosio, M.A.Papadopoulos, S.Cerezo-Galvez, E.Grabowski, C.Rosenbaum, V.G.Matassa, I.Ott, G.Metz, J.Schamberger, R.Sekul, A.Feurer. Design and Discovery of Novel, Potent Pyrazinone-Based Thrombin Inhibitors with A Solubilizing P1-P2-Linker Lett.Drug Des.Discovery V. 3 289 2006.
ISSN: ISSN 1570-1808
DOI: 10.2174/157018006777574203