Chlorine in PDB 2bvs: Human Thrombin Complexed with Fragment-Based Small Molecules Occupying the S1 Pocket

All present enzymatic activity of Human Thrombin Complexed with Fragment-Based Small Molecules Occupying the S1 Pocket:
3.4.21.5;

The structure of Human Thrombin Complexed with Fragment-Based Small Molecules Occupying the S1 Pocket, PDB code: 2bvs was solved by T.Neumann, H.-D.Junker, O.Keil, K.Burkert, H.Ottleben, J.Gamer, R.Sekul, H.Deppe, A.Feurer, D.Tomandl, G.Metz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 1.40
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 Human Thrombin Complexed with Fragment-Based Small Molecules Occupying the S1 Pocket (pdb code 2bvs). 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 Human Thrombin Complexed with Fragment-Based Small Molecules Occupying the S1 Pocket, PDB code: 2bvs:

Chlorine binding site 1 out of 1 in the Human Thrombin Complexed with Fragment-Based Small Molecules Occupying the S1 Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Thrombin Complexed with Fragment-Based Small Molecules Occupying the S1 Pocket within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl1246 b:15.2 occ:1.00 CL7 H:2CE1246 0.0 15.2 1.0 C1 H:2CE1246 1.7 13.4 1.0 C2 H:2CE1246 2.7 15.2 1.0 C6 H:2CE1246 2.7 15.2 1.0 O H:TRP215 3.2 8.5 1.0 N H:PHE227 3.5 7.1 1.0 O H:PHE227 3.5 7.8 1.0 CA H:GLY226 3.5 7.8 1.0 C H:TRP215 3.7 9.0 1.0 CG1 H:VAL213 3.8 8.2 1.0 C H:GLY226 3.8 7.5 1.0 N H:TRP215 4.0 7.8 1.0 C5 H:2CE1246 4.0 15.4 1.0 C3 H:2CE1246 4.0 15.9 1.0 CB H:ALA190 4.2 10.4 1.0 CZ H:TYR228 4.2 7.4 1.0 C H:PHE227 4.2 7.0 1.0 OH H:TYR228 4.3 9.1 1.0 CA H:TRP215 4.3 8.0 1.0 N H:SER214 4.3 6.9 1.0 CE1 H:TYR228 4.4 7.5 1.0 CA H:PHE227 4.4 7.1 1.0 N H:GLY216 4.4 10.0 1.0 OD1 H:ASP189 4.5 10.8 1.0 C4 H:2CE1246 4.5 16.3 1.0 CE2 H:TYR228 4.6 7.0 1.0 C H:SER214 4.7 7.3 1.0 CA H:GLY216 4.7 11.6 1.0 O H:HOH718 4.8 11.7 1.0 CA H:VAL213 4.8 6.3 1.0 CB H:VAL213 4.9 6.9 1.0 O H:GLY226 4.9 8.0 1.0 N H:GLY226 4.9 8.7 1.0 C H:VAL213 4.9 6.5 1.0 CD1 H:TYR228 4.9 5.9 1.0

T.Neumann, H.-D.Junker, O.Keil, K.Burkert, H.Ottleben, J.Gamer, R.Sekul, H.Deppe, A.Feurer, D.Tomandl, G.Metz. Discovery of Thrombin Inhibitor Fragments From Chemical Microarray Screening Lett.Drug Des.Discovery V. 2 590 2005.
ISSN: ISSN 1570-1808