Chlorine in PDB 1t4v: Crystal Structure Analysis of A Novel Oxyguanidine Bound to Thrombin

All present enzymatic activity of Crystal Structure Analysis of A Novel Oxyguanidine Bound to Thrombin:
3.4.21.5;

The structure of Crystal Structure Analysis of A Novel Oxyguanidine Bound to Thrombin, PDB code: 1t4v was solved by J.Spurlino, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.970, 71.750, 72.820, 90.00, 100.52, 90.00
R / Rfree (%)	21 / n/a

The binding sites of Chlorine atom in the Crystal Structure Analysis of A Novel Oxyguanidine Bound to Thrombin (pdb code 1t4v). 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 Crystal Structure Analysis of A Novel Oxyguanidine Bound to Thrombin, PDB code: 1t4v:

Chlorine binding site 1 out of 1 in the Crystal Structure Analysis of A Novel Oxyguanidine Bound to Thrombin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure Analysis of A Novel Oxyguanidine Bound to Thrombin within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl1411 b:28.1 occ:1.00 CL16 H:14A1411 0.0 28.1 1.0 C12 H:14A1411 1.7 21.6 1.0 C13 H:14A1411 2.6 22.0 1.0 C11 H:14A1411 2.7 22.4 1.0 CD2 H:HIS79 3.4 17.7 1.0 CE2 H:TYR83 3.7 25.5 1.0 CZ H:TYR83 3.8 25.0 1.0 CG H:HIS79 3.8 16.8 1.0 NE2 H:HIS79 3.8 19.4 1.0 CZ3 H:TRP86 3.9 40.8 1.0 CD1 H:LEU132 3.9 22.1 1.0 C14 H:14A1411 3.9 23.1 1.0 HE2 H:HIS79 3.9 0.0 1.0 CH2 H:TRP86 4.0 41.3 1.0 C10 H:14A1411 4.0 19.9 1.0 CD2 H:TYR83 4.0 23.1 1.0 CE1 H:TYR83 4.0 23.4 1.0 CB H:HIS79 4.2 17.1 1.0 OH H:TYR83 4.3 26.6 1.0 CD1 H:TYR83 4.3 25.2 1.0 CG H:TYR83 4.3 23.9 1.0 ND1 H:HIS79 4.3 17.4 1.0 HH H:TYR83 4.3 0.0 1.0 CE1 H:HIS79 4.3 18.0 1.0 C15 H:14A1411 4.5 21.7 1.0 CE3 H:TRP86 4.5 40.3 1.0 CZ2 H:TRP86 4.7 40.7 1.0 CD2 H:LEU132 4.7 21.6 1.0 CG H:LEU132 4.8 23.1 1.0 HD1 H:HIS79 4.9 0.0 1.0 HZ2 H:LYS88 4.9 0.0 1.0 O H:HOH502 5.0 33.7 1.0

T.Lu, T.Markotan, F.Coppo, B.Tomczuk, C.Crysler, S.Eisennagel, J.Spurlino, L.Gremminger, R.M.Soll, E.C.Giardino, R.Bone. Oxyguanidines. Part 2: Discovery of A Novel Orally Active Thrombin Inhibitor Through Structure-Based Drug Design and Parallel Synthesis Bioorg.Med.Chem.Lett. V. 14 3727 2004.
ISSN: ISSN 0960-894X
PubMed: 15203151
DOI: 10.1016/J.BMCL.2004.05.002