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Calcium in PDB 3gis: Crystal Structure of Na-Free Thrombin in Complex with Thrombomodulin

Enzymatic activity of Crystal Structure of Na-Free Thrombin in Complex with Thrombomodulin

All present enzymatic activity of Crystal Structure of Na-Free Thrombin in Complex with Thrombomodulin:
3.4.21.5;

Protein crystallography data

The structure of Crystal Structure of Na-Free Thrombin in Complex with Thrombomodulin, PDB code: 3gis was solved by T.E.Adams, J.A.Huntington, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.250, 100.340, 229.280, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 25.9

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Na-Free Thrombin in Complex with Thrombomodulin (pdb code 3gis). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of Na-Free Thrombin in Complex with Thrombomodulin, PDB code: 3gis:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 3gis

Go back to Calcium Binding Sites List in 3gis
Calcium binding site 1 out of 3 in the Crystal Structure of Na-Free Thrombin in Complex with Thrombomodulin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Na-Free Thrombin in Complex with Thrombomodulin within 5.0Å range:
probe atom residue distance (Å) B Occ
X:Ca1001

b:15.3
occ:1.00
O X:HOH148 2.2 11.8 1.0
OD1 X:ASN439 2.2 20.0 1.0
O X:LEU440 2.3 24.9 1.0
O X:ILE424 2.4 20.6 1.0
OD1 X:ASP423 2.4 16.6 1.0
O X:THR443 2.6 23.3 1.0
OE1 X:GLU426 2.7 26.0 1.0
OD2 X:ASP423 2.8 15.1 1.0
CG X:ASP423 3.0 14.0 1.0
CG X:ASN439 3.3 23.5 1.0
C X:LEU440 3.5 24.8 1.0
CD X:GLU426 3.5 26.3 1.0
C X:ILE424 3.5 19.5 1.0
OE2 X:GLU426 3.6 28.0 1.0
C X:THR443 3.7 23.2 1.0
N X:THR443 3.7 22.9 1.0
ND2 X:ASN439 3.8 22.0 1.0
N X:LEU440 3.9 24.2 1.0
N X:GLY442 4.0 25.2 1.0
CA X:THR443 4.2 22.9 1.0
N X:ILE424 4.2 15.9 1.0
CA X:LEU440 4.3 24.3 1.0
CA X:ASP425 4.3 23.2 1.0
N X:ASP425 4.4 21.5 1.0
N X:PRO441 4.4 25.9 1.0
C X:GLY442 4.4 24.0 1.0
CB X:ASP423 4.5 14.5 1.0
CA X:ILE424 4.5 18.4 1.0
N X:GLU426 4.5 22.3 1.0
CA X:PRO441 4.5 25.8 1.0
C X:PRO441 4.6 26.5 1.0
CB X:ASN439 4.6 22.1 1.0
O X:GLY412 4.6 24.0 1.0
CA X:GLY442 4.7 24.2 1.0
C X:ASN439 4.7 23.9 1.0
C X:ASP423 4.8 16.2 1.0
N X:PHE444 4.8 22.1 1.0
CA X:ASN439 4.9 23.5 1.0
CG X:GLU426 4.9 24.5 1.0
CB X:ILE424 4.9 17.3 1.0

Calcium binding site 2 out of 3 in 3gis

Go back to Calcium Binding Sites List in 3gis
Calcium binding site 2 out of 3 in the Crystal Structure of Na-Free Thrombin in Complex with Thrombomodulin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Na-Free Thrombin in Complex with Thrombomodulin within 5.0Å range:
probe atom residue distance (Å) B Occ
Y:Ca1002

b:27.1
occ:1.00
OD1 Y:ASN439 2.4 32.8 1.0
OD1 Y:ASP423 2.4 24.5 1.0
O Y:LEU440 2.4 33.0 1.0
O Y:ILE424 2.4 22.8 1.0
OE1 Y:GLU426 2.6 25.2 1.0
OD2 Y:ASP423 2.6 20.6 1.0
O Y:THR443 2.8 25.5 1.0
CG Y:ASP423 2.9 24.5 1.0
CG Y:ASN439 3.4 33.5 1.0
CD Y:GLU426 3.4 26.1 1.0
C Y:ILE424 3.5 23.8 1.0
OE2 Y:GLU426 3.6 28.8 1.0
C Y:LEU440 3.6 33.8 1.0
ND2 Y:ASN439 3.8 33.0 1.0
C Y:THR443 3.9 26.7 1.0
N Y:THR443 4.0 25.7 1.0
N Y:LEU440 4.0 33.2 1.0
N Y:GLY442 4.0 30.5 1.0
CA Y:ASP425 4.2 26.7 1.0
N Y:ILE424 4.3 23.5 1.0
N Y:ASP425 4.3 25.2 1.0
CB Y:ASP423 4.4 23.6 1.0
CA Y:THR443 4.4 26.7 1.0
N Y:GLU426 4.4 25.7 1.0
CA Y:LEU440 4.5 32.8 1.0
CA Y:ILE424 4.5 23.3 1.0
C Y:GLY442 4.5 26.4 1.0
O Y:GLY412 4.5 20.8 1.0
N Y:PRO441 4.6 33.7 1.0
CA Y:PRO441 4.6 32.9 1.0
C Y:ASP423 4.7 24.0 1.0
CB Y:ASN439 4.7 32.3 1.0
C Y:PRO441 4.8 31.9 1.0
CA Y:GLY442 4.8 27.4 1.0
C Y:ASN439 4.8 34.2 1.0
CG Y:GLU426 4.8 25.6 1.0
C Y:ASP425 4.9 27.1 1.0
CA Y:ASN439 4.9 34.5 1.0

Calcium binding site 3 out of 3 in 3gis

Go back to Calcium Binding Sites List in 3gis
Calcium binding site 3 out of 3 in the Crystal Structure of Na-Free Thrombin in Complex with Thrombomodulin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of Na-Free Thrombin in Complex with Thrombomodulin within 5.0Å range:
probe atom residue distance (Å) B Occ
Z:Ca1003

b:32.5
occ:1.00
O Z:ILE424 2.4 25.4 1.0
OD1 Z:ASP423 2.4 29.8 1.0
O Z:LEU440 2.4 35.5 1.0
OD1 Z:ASN439 2.4 28.3 1.0
OE1 Z:GLU426 2.5 28.4 1.0
O Z:HOH256 2.5 20.7 1.0
O Z:THR443 2.7 35.3 1.0
OD2 Z:ASP423 3.0 28.6 1.0
CG Z:ASP423 3.0 29.2 1.0
CD Z:GLU426 3.4 29.7 1.0
CG Z:ASN439 3.5 28.2 1.0
C Z:ILE424 3.6 24.9 1.0
OE2 Z:GLU426 3.6 29.4 1.0
C Z:LEU440 3.6 37.1 1.0
N Z:THR443 3.6 35.0 1.0
C Z:THR443 3.7 34.3 1.0
N Z:GLY442 3.9 38.0 1.0
N Z:LEU440 4.0 35.8 1.0
ND2 Z:ASN439 4.0 28.8 1.0
CA Z:THR443 4.1 34.4 1.0
N Z:ILE424 4.2 23.8 1.0
C Z:GLY442 4.3 36.1 1.0
CA Z:LEU440 4.4 36.0 1.0
CA Z:ILE424 4.4 24.2 1.0
N Z:ASP425 4.5 26.0 1.0
CB Z:ASP423 4.5 28.8 1.0
CA Z:GLY442 4.5 36.9 1.0
N Z:GLU426 4.5 27.8 1.0
O Z:GLY412 4.5 30.0 1.0
CA Z:ASP425 4.6 27.9 1.0
N Z:PRO441 4.6 38.2 1.0
C Z:PRO441 4.6 38.9 1.0
C Z:ASP423 4.6 25.5 1.0
CA Z:PRO441 4.6 38.6 1.0
CB Z:ASN439 4.8 30.1 1.0
N Z:PHE444 4.8 34.4 1.0
CG Z:GLU426 4.8 28.5 1.0
CB Z:ILE424 4.8 23.9 1.0
C Z:ASN439 4.9 34.3 1.0
CA Z:ASN439 5.0 32.3 1.0

Reference:

T.E.Adams, W.Li, J.A.Huntington. Molecular Basis of Thrombomodulin Activation of Slow Thrombin J.Thromb.Haemost. V. 7 1688 2009.
ISSN: ISSN 1538-7933
PubMed: 19656282
DOI: 10.1111/J.1538-7836.2009.03563.X
Page generated: Tue Jul 8 12:45:09 2025

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