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Sodium in PDB 6rot: Thrombin in Complex with MI2105

Enzymatic activity of Thrombin in Complex with MI2105

All present enzymatic activity of Thrombin in Complex with MI2105:
3.4.21.5;

Protein crystallography data

The structure of Thrombin in Complex with MI2105, PDB code: 6rot was solved by A.Sandner, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.52 / 1.34
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 69.926, 71.177, 73.006, 90.00, 100.72, 90.00
R / Rfree (%) 13.7 / 15.7

Other elements in 6rot:

The structure of Thrombin in Complex with MI2105 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Sodium Binding Sites:

The binding sites of Sodium atom in the Thrombin in Complex with MI2105 (pdb code 6rot). 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 in Complex with MI2105, PDB code: 6rot:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in 6rot

Go back to Sodium Binding Sites List in 6rot
Sodium binding site 1 out of 2 in the Thrombin in Complex with MI2105


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Thrombin in Complex with MI2105 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Na305

b:14.9
occ:1.00
O H:PHE204A 2.4 14.6 1.0
O H:HOH485 2.4 19.7 1.0
C H:PHE204A 3.5 14.2 1.0
HA H:PHE204A 3.5 17.1 1.0
CA H:PHE204A 4.0 14.2 1.0
HA H:ASN204B 4.2 18.7 1.0
O H:PRO204 4.5 14.9 1.0
N H:ASN204B 4.6 15.7 1.0
HB3 H:PHE204A 4.6 17.3 1.0
HD21 H:ASN205 4.7 41.2 1.0
CA H:ASN204B 4.9 15.6 1.0
CB H:PHE204A 5.0 14.4 1.0
HD22 H:ASN205 5.0 41.2 1.0

Sodium binding site 2 out of 2 in 6rot

Go back to Sodium Binding Sites List in 6rot
Sodium binding site 2 out of 2 in the Thrombin in Complex with MI2105


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Thrombin in Complex with MI2105 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Na306

b:19.7
occ:1.00
O H:ARG221A 2.3 21.3 1.0
O H:HOH564 2.3 21.9 1.0
O H:LYS224 2.4 17.7 1.0
O H:HOH473 2.4 21.8 1.0
O H:HOH481 2.4 18.4 1.0
O H:HOH502 2.7 22.1 1.0
H H:LYS224 3.3 22.4 1.0
C H:ARG221A 3.4 22.2 1.0
C H:LYS224 3.4 17.4 1.0
HA H:ASP221 3.7 26.8 1.0
HA H:ASP222 3.8 28.1 1.0
N H:LYS224 3.9 18.6 1.0
O H:HOH505 3.9 20.4 1.0
HB2 H:LYS224 3.9 22.4 1.0
N H:ARG221A 3.9 22.2 1.0
H H:GLY223 3.9 26.0 1.0
H H:ARG221A 3.9 26.6 1.0
O H:HOH489 4.0 25.2 1.0
HA H:TYR225 4.0 19.7 1.0
C H:ASP221 4.1 22.9 1.0
O H:TYR184A 4.1 19.3 1.0
CA H:LYS224 4.1 17.9 1.0
O H:HOH482 4.2 19.0 1.0
N H:ASP222 4.2 23.7 1.0
N H:GLY223 4.3 21.7 1.0
CA H:ARG221A 4.3 22.6 1.0
CA H:ASP222 4.3 23.4 1.0
CA H:ASP221 4.4 22.4 1.0
N H:TYR225 4.4 16.8 1.0
CB H:LYS224 4.5 18.7 1.0
C H:ASP222 4.5 22.6 1.0
O H:ASP221 4.6 24.5 1.0
OD1 H:ASP221 4.6 22.6 1.0
CA H:TYR225 4.7 16.4 1.0
C H:GLY223 4.8 19.3 1.0
HB2 H:ARG221A 4.8 27.9 1.0
H H:ASP221 4.9 25.8 1.0
O H:HOH504 4.9 22.6 1.0
HB2 H:ASP189 5.0 21.6 1.0
HA H:ARG221A 5.0 27.1 1.0
HA3 H:GLY184 5.0 19.1 1.0

Reference:

A.Sandner, T.Hufner-Wulsdorf, A.Heine, T.Steinmetzer, G.Klebe. Strategies For Late-Stage Optimization: Profiling Thermodynamics By Preorganization and Salt Bridge Shielding. J.Med.Chem. V. 62 9753 2019.
ISSN: ISSN 0022-2623
PubMed: 31633354
DOI: 10.1021/ACS.JMEDCHEM.9B01196
Page generated: Tue Oct 8 13:18:16 2024

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