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Sodium in PDB 3qx5: Thrombin Inhibition By Pyridin Derivatives

Enzymatic activity of Thrombin Inhibition By Pyridin Derivatives

All present enzymatic activity of Thrombin Inhibition By Pyridin Derivatives:
3.4.21.5;

Protein crystallography data

The structure of Thrombin Inhibition By Pyridin Derivatives, PDB code: 3qx5 was solved by A.Biela, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.76 / 1.35
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 70.200, 71.100, 72.800, 90.00, 100.60, 90.00
R / Rfree (%) 13.2 / 15.6

Other elements in 3qx5:

The structure of Thrombin Inhibition By Pyridin Derivatives also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Sodium Binding Sites:

The binding sites of Sodium atom in the Thrombin Inhibition By Pyridin Derivatives (pdb code 3qx5). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Thrombin Inhibition By Pyridin Derivatives, PDB code: 3qx5:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in 3qx5

Go back to Sodium Binding Sites List in 3qx5
Sodium binding site 1 out of 2 in the Thrombin Inhibition By Pyridin Derivatives


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Thrombin Inhibition By Pyridin Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Na1

b:12.2
occ:1.00
O H:THR172 2.4 12.1 1.0
O H:LYS169 2.4 11.6 1.0
O H:HOH1188 2.4 14.7 1.0
O H:HOH1295 2.5 18.2 1.0
O H:HOH1297 3.0 24.2 1.0
C H:LYS169 3.5 10.6 1.0
C H:THR172 3.6 11.1 1.0
CA H:ASP170 4.0 11.4 1.0
N H:ASP170 4.2 10.7 1.0
CG H:LYS169 4.3 16.8 1.0
N H:THR172 4.3 10.4 1.0
C H:ASP170 4.4 10.7 1.0
CA H:ARG173 4.4 11.7 1.0
N H:ARG173 4.4 11.0 1.0
O H:HOH1369 4.5 36.8 1.0
NZ H:LYS169 4.5 25.9 1.0
CA H:LYS169 4.6 10.9 1.0
CA H:THR172 4.6 11.6 1.0
OD1 H:ASP170 4.7 16.7 1.0
O H:ASP170 4.7 12.0 1.0
N H:SER171 4.8 10.8 1.0
CB H:LYS169 4.9 12.6 1.0
CG2 H:THR172 5.0 12.7 1.0
C H:ARG173 5.0 11.8 1.0

Sodium binding site 2 out of 2 in 3qx5

Go back to Sodium Binding Sites List in 3qx5
Sodium binding site 2 out of 2 in the Thrombin Inhibition By Pyridin Derivatives


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Thrombin Inhibition By Pyridin Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Na2

b:13.3
occ:1.00
O H:HOH1350 2.4 14.5 1.0
O H:HOH1215 2.4 14.2 1.0
O H:ARG221A 2.4 14.1 1.0
O H:LYS224 2.4 12.2 1.0
O H:HOH1073 2.5 11.5 1.0
O H:HOH1203 2.6 14.8 1.0
C H:ARG221A 3.4 13.6 1.0
C H:LYS224 3.4 11.5 1.0
N H:LYS224 3.8 12.7 1.0
O H:HOH1077 3.9 13.0 1.0
N H:ARG221A 3.9 12.9 1.0
O H:HOH1255 4.0 17.8 1.0
C H:ASP221 4.0 13.7 1.0
CA H:LYS224 4.1 11.8 1.0
O H:TYR184A 4.1 13.2 1.0
O H:HOH1158 4.2 34.3 1.0
N H:GLY223 4.2 15.3 1.0
N H:ASP222 4.2 15.1 1.0
CA H:ARG221A 4.3 14.2 1.0
O H:HOH1074 4.3 12.1 1.0
CA H:ASP222 4.3 15.8 1.0
CA H:ASP221 4.4 13.8 1.0
N H:TYR225 4.4 10.5 1.0
CB H:LYS224 4.5 13.0 1.0
O H:ASP221 4.5 15.2 1.0
C H:ASP222 4.5 15.7 1.0
OD1 H:ASP221 4.6 14.2 1.0
CA H:TYR225 4.6 10.3 1.0
C H:GLY223 4.8 13.8 1.0
O H:HOH1186 4.9 15.4 1.0

Reference:

A.Biela, M.Khayat, H.Tan, J.Kong, A.Heine, D.Hangauer, G.Klebe. Impact of Ligand and Protein Desolvation on Ligand Binding to the S1 Pocket of Thrombin J.Mol.Biol. V. 418 350 2012.
ISSN: ISSN 0022-2836
PubMed: 22366545
DOI: 10.1016/J.JMB.2012.01.054
Page generated: Mon Oct 7 12:43:47 2024

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