Sodium in PDB 1a4w: Crystal Structures of Thrombin with Thiazole-Containing Inhibitors: Probes of the S1' Binding Site

All present enzymatic activity of Crystal Structures of Thrombin with Thiazole-Containing Inhibitors: Probes of the S1' Binding Site:
3.4.21.5;

The structure of Crystal Structures of Thrombin with Thiazole-Containing Inhibitors: Probes of the S1' Binding Site, PDB code: 1a4w was solved by J.H.Matthews, R.Krishnan, M.J.Costanzo, B.E.Maryanoff, A.Tulinsky, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	7.00 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.470, 72.000, 73.390, 90.00, 101.13, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Sodium atom in the Crystal Structures of Thrombin with Thiazole-Containing Inhibitors: Probes of the S1' Binding Site (pdb code 1a4w). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Crystal Structures of Thrombin with Thiazole-Containing Inhibitors: Probes of the S1' Binding Site, PDB code: 1a4w:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Crystal Structures of Thrombin with Thiazole-Containing Inhibitors: Probes of the S1' Binding Site


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structures of Thrombin with Thiazole-Containing Inhibitors: Probes of the S1' Binding Site within 5.0Å range: probe atom residue distance (Å) B Occ H:Na541 b:23.5 occ:0.88 O H:HOH497 2.2 26.1 0.8 O H:LYS224 2.3 23.0 1.0 O H:HOH464 2.4 22.2 0.9 O H:HOH460 2.4 20.5 0.9 O H:ARG221A 2.4 27.2 1.0 O H:HOH403 2.9 21.0 1.0 C H:LYS224 3.4 23.6 1.0 C H:ARG221A 3.6 28.6 1.0 O H:HOH438 3.8 20.7 0.9 N H:LYS224 3.8 26.2 1.0 N H:ARG221A 3.9 28.6 1.0 C H:ASP221 4.1 28.2 1.0 CA H:LYS224 4.2 23.0 1.0 O H:TYR184A 4.2 28.0 1.0 O H:HOH490 4.3 20.9 0.8 O H:HOH436 4.3 27.1 0.9 CA H:ARG221A 4.3 28.6 1.0 N H:TYR225 4.4 22.2 1.0 N H:ASP222 4.4 30.0 1.0 CA H:ASP221 4.4 26.5 1.0 CA H:ASP222 4.4 30.1 1.0 N H:GLY223 4.5 29.2 1.0 CB H:LYS224 4.6 26.6 1.0 C H:ASP222 4.6 30.4 1.0 O H:ASP221 4.6 29.1 1.0 CA H:TYR225 4.6 21.7 1.0 O H:HOH410 4.7 23.5 0.9 OD1 H:ASP221 4.8 27.0 1.0 C H:GLY223 4.8 28.0 1.0 CB H:ARG221A 4.9 30.2 1.0

Sodium binding site 2 out of 2 in the Crystal Structures of Thrombin with Thiazole-Containing Inhibitors: Probes of the S1' Binding Site


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Crystal Structures of Thrombin with Thiazole-Containing Inhibitors: Probes of the S1' Binding Site within 5.0Å range: probe atom residue distance (Å) B Occ H:Na542 b:24.8 occ:0.88 O H:THR172 2.3 21.9 1.0 O H:LYS169 2.4 21.8 1.0 O H:HOH467 2.4 24.9 0.9 O H:HOH518 2.5 27.9 0.7 O H:HOH515 2.8 26.5 0.9 C H:LYS169 3.5 21.8 1.0 C H:THR172 3.6 21.4 1.0 CA H:ASP170 4.0 22.4 1.0 N H:ASP170 4.2 21.6 1.0 N H:THR172 4.2 19.7 1.0 CA H:ARG173 4.4 23.1 1.0 N H:ARG173 4.4 21.6 1.0 C H:ASP170 4.5 22.4 1.0 OD1 H:ASP170 4.5 25.8 1.0 CA H:THR172 4.5 20.6 1.0 CA H:LYS169 4.5 23.6 1.0 N H:SER171 4.8 22.2 1.0 CG2 H:THR172 4.9 17.5 1.0 CB H:LYS169 4.9 29.3 1.0 O H:ASP170 4.9 22.9 1.0 C H:ARG173 4.9 23.0 1.0

J.H.Matthews, R.Krishnan, M.J.Costanzo, B.E.Maryanoff, A.Tulinsky. Crystal Structures of Thrombin with Thiazole-Containing Inhibitors: Probes of the S1' Binding Site. Biophys.J. V. 71 2830 1996.
ISSN: ISSN 0006-3495
PubMed: 8913620