Sodium in PDB 1sb1: Novel Non-Covalent Thrombin Inhibitors Incorporating P1 4,5,6,7- Tetrahydrobenzothiazole Arginine Side Chain Mimetics

All present enzymatic activity of Novel Non-Covalent Thrombin Inhibitors Incorporating P1 4,5,6,7- Tetrahydrobenzothiazole Arginine Side Chain Mimetics:
3.4.21.5;

The structure of Novel Non-Covalent Thrombin Inhibitors Incorporating P1 4,5,6,7- Tetrahydrobenzothiazole Arginine Side Chain Mimetics, PDB code: 1sb1 was solved by P.Marinko, A.Krbavcic, G.Mlinsek, T.Solmajer, A.Trampus-Bakija, M.Stegnar, J.Stojan, D.Kikelj, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	69.963, 71.495, 72.186, 90.00, 100.15, 90.00
R / Rfree (%)	20 / 22.4

The binding sites of Sodium atom in the Novel Non-Covalent Thrombin Inhibitors Incorporating P1 4,5,6,7- Tetrahydrobenzothiazole Arginine Side Chain Mimetics (pdb code 1sb1). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Novel Non-Covalent Thrombin Inhibitors Incorporating P1 4,5,6,7- Tetrahydrobenzothiazole Arginine Side Chain Mimetics, PDB code: 1sb1:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Novel Non-Covalent Thrombin Inhibitors Incorporating P1 4,5,6,7- Tetrahydrobenzothiazole Arginine Side Chain Mimetics


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Novel Non-Covalent Thrombin Inhibitors Incorporating P1 4,5,6,7- Tetrahydrobenzothiazole Arginine Side Chain Mimetics within 5.0Å range: probe atom residue distance (Å) B Occ H:Na501 b:16.7 occ:1.00 O H:HOH1009 2.3 13.9 1.0 O H:PHE204A 2.3 14.8 1.0 C H:PHE204A 3.5 16.9 1.0 CA H:PHE204A 4.1 16.9 1.0 O H:PRO204 4.4 16.6 1.0 N H:ASN204B 4.6 16.0 1.0 CA H:ASN204B 4.8 15.4 1.0

Sodium binding site 2 out of 2 in the Novel Non-Covalent Thrombin Inhibitors Incorporating P1 4,5,6,7- Tetrahydrobenzothiazole Arginine Side Chain Mimetics


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Novel Non-Covalent Thrombin Inhibitors Incorporating P1 4,5,6,7- Tetrahydrobenzothiazole Arginine Side Chain Mimetics within 5.0Å range: probe atom residue distance (Å) B Occ H:Na502 b:19.4 occ:1.00 O H:THR139 2.8 14.1 1.0 O H:HOH1024 2.8 14.4 1.0 O H:ASP194 2.8 14.1 1.0 CA H:GLY140 3.3 13.1 1.0 CA H:GLY197 3.3 11.4 1.0 O H:HOH1221 3.5 42.6 1.0 CA H:ASP194 3.5 14.7 1.0 C H:ASP194 3.5 15.1 1.0 CA H:GLY43 3.6 11.9 1.0 OE1 H:GLN30 3.7 18.1 1.0 N H:GLY197 3.8 11.7 1.0 C H:THR139 3.8 13.5 1.0 N H:GLY140 4.0 14.5 1.0 CB H:ASP194 4.0 13.9 1.0 OD1 H:ASP194 4.1 17.7 1.0 N H:GLY43 4.2 13.5 1.0 O H:GLY193 4.5 13.8 1.0 C H:GLY140 4.5 14.6 1.0 C H:GLY197 4.5 12.0 1.0 CG H:ASP194 4.6 15.9 1.0 C H:GLY43 4.6 13.0 1.0 O H:SER195 4.6 13.0 1.0 N H:TRP141 4.6 14.8 1.0 CD H:PRO198 4.7 13.1 1.0 N H:ASP194 4.7 14.7 1.0 N H:SER195 4.7 14.2 1.0 N H:ALA44 4.9 12.5 1.0 CD H:GLN30 4.9 18.2 1.0 C H:GLY196 4.9 11.0 1.0 C H:SER195 5.0 13.7 1.0 N H:PRO198 5.0 12.3 1.0

P.Marinko, A.Krbavcic, G.Mlinsek, T.Solmajer, A.Trampus-Bakija, M.Stegnar, J.Stojan, D.Kikelj. Novel Non-Covalent Thrombin Inhibitors Incorporating P(1) 4,5,6,7-Tetrahydrobenzothiazole Arginine Side Chain Mimetics Eur.J.Med.Chem. V. 39 257 2004.
ISSN: ISSN 0223-5234
PubMed: 15051174
DOI: 10.1016/J.EJMECH.2003.12.006