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Calcium in PDB 7g3x: Crystal Structure of Rat Autotaxin in Complex with (2S)-1-[2-(2,1,3- Benzothiadiazol-4-Yloxy)Acetyl]Azetidine-2-Carboxamide

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (2S)-1-[2-(2,1,3- Benzothiadiazol-4-Yloxy)Acetyl]Azetidine-2-Carboxamide

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (2S)-1-[2-(2,1,3- Benzothiadiazol-4-Yloxy)Acetyl]Azetidine-2-Carboxamide:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with (2S)-1-[2-(2,1,3- Benzothiadiazol-4-Yloxy)Acetyl]Azetidine-2-Carboxamide, PDB code: 7g3x was solved by M.Stihle, J.Benz, D.Hunziker, J.Cai, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 68.97 / 1.82
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.129, 92.072, 120.457, 90, 90, 90
R / Rfree (%) 17 / 20.7

Other elements in 7g3x:

The structure of Crystal Structure of Rat Autotaxin in Complex with (2S)-1-[2-(2,1,3- Benzothiadiazol-4-Yloxy)Acetyl]Azetidine-2-Carboxamide also contains other interesting chemical elements:

Sodium (Na) 1 atom
Zinc (Zn) 1 atom
Potassium (K) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Rat Autotaxin in Complex with (2S)-1-[2-(2,1,3- Benzothiadiazol-4-Yloxy)Acetyl]Azetidine-2-Carboxamide (pdb code 7g3x). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Rat Autotaxin in Complex with (2S)-1-[2-(2,1,3- Benzothiadiazol-4-Yloxy)Acetyl]Azetidine-2-Carboxamide, PDB code: 7g3x:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7g3x

Go back to Calcium Binding Sites List in 7g3x
Calcium binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with (2S)-1-[2-(2,1,3- Benzothiadiazol-4-Yloxy)Acetyl]Azetidine-2-Carboxamide


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 Rat Autotaxin in Complex with (2S)-1-[2-(2,1,3- Benzothiadiazol-4-Yloxy)Acetyl]Azetidine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca901

b:21.9
occ:1.00
 OG1 A:THR209 1.9 22.2 1.0
OD1 A:ASP171 1.9 26.1 1.0
NE2 A:HIS359 2.1 20.3 1.0
OD2 A:ASP358 2.2 26.6 1.0
CG A:ASP171 2.7 24.7 1.0
OD2 A:ASP171 2.9 35.0 1.0
CB A:THR209 3.0 22.1 1.0
CG A:ASP358 3.0 21.1 1.0
CE1 A:HIS359 3.1 19.6 1.0
CD2 A:HIS359 3.1 19.3 1.0
OD1 A:ASP358 3.3 22.5 1.0
CG2 A:THR209 3.3 24.8 1.0
CA A:THR209 3.3 20.5 1.0
O A:HOH1156 3.5 33.9 1.0
N A:THR209 3.8 20.1 1.0
CB A:ASP171 4.0 21.9 1.0
ND1 A:HIS359 4.1 18.7 1.0
OD1 A:ASP311 4.1 21.8 1.0
CG A:HIS359 4.2 18.5 1.0
N A:GLY172 4.3 18.8 1.0
CE1 A:HIS474 4.3 20.8 1.0
CA A:ASP171 4.3 21.9 1.0
O A:HOH1005 4.4 27.7 1.0
CB A:ASP358 4.4 20.8 1.0
CG A:ASP311 4.4 18.9 1.0
O A:HOH1468 4.5 31.5 1.0
ZN A:ZN906 4.5 22.2 1.0
NE2 A:HIS474 4.6 21.2 1.0
C A:LYS208 4.7 23.0 1.0
C A:THR209 4.7 20.3 1.0
C A:ASP171 4.7 21.2 1.0
OD2 A:ASP311 4.8 25.6 1.0
CB A:ASP311 4.8 19.8 1.0

Calcium binding site 2 out of 2 in 7g3x

Go back to Calcium Binding Sites List in 7g3x
Calcium binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with (2S)-1-[2-(2,1,3- Benzothiadiazol-4-Yloxy)Acetyl]Azetidine-2-Carboxamide


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 Rat Autotaxin in Complex with (2S)-1-[2-(2,1,3- Benzothiadiazol-4-Yloxy)Acetyl]Azetidine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca908

b:18.6
occ:1.00
 O A:HOH1443 2.2 21.8 1.0
OD1 A:ASP739 2.2 17.5 1.0
OD1 A:ASP747 2.3 21.6 1.0
OD1 A:ASN741 2.3 20.9 1.0
O A:LEU745 2.3 19.9 1.0
OD1 A:ASP743 2.3 23.6 1.0
CG A:ASP743 3.3 22.9 1.0
CG A:ASN741 3.4 25.9 1.0
CG A:ASP739 3.4 18.5 1.0
C A:LEU745 3.5 19.8 1.0
CG A:ASP747 3.6 21.2 1.0
OD2 A:ASP743 3.7 28.3 1.0
ND2 A:ASN741 3.9 25.4 1.0
CA A:ASP739 4.0 17.8 1.0
N A:ASP747 4.0 18.5 1.0
N A:LEU745 4.1 18.6 1.0
C A:ARG746 4.1 19.2 1.0
CA A:ASP747 4.2 19.9 1.0
CA A:LEU745 4.2 18.2 1.0
O A:ARG746 4.2 19.0 1.0
CB A:ASP739 4.2 18.6 1.0
N A:ASP743 4.3 20.8 1.0
OD2 A:ASP739 4.4 20.8 1.0
OD2 A:ASP747 4.4 24.1 1.0
O A:PHE738 4.4 15.6 1.0
CB A:LEU745 4.4 21.6 1.0
CB A:ASP743 4.4 21.2 1.0
N A:ASN741 4.5 20.7 1.0
CB A:ASP747 4.5 19.7 1.0
C A:ASP739 4.5 18.8 1.0
N A:ARG746 4.5 19.2 1.0
OE2 A:GLU751 4.6 35.3 1.0
CB A:ASN741 4.7 23.1 1.0
O A:HOH1405 4.8 36.1 1.0
N A:TYR740 4.8 20.6 1.0
N A:TYR742 4.8 21.8 1.0
CA A:ASP743 4.8 20.7 1.0
CA A:ARG746 4.8 19.0 1.0
C A:ASN741 4.8 25.8 1.0
CA A:ASN741 4.9 22.5 1.0
N A:GLY744 4.9 19.3 1.0

Reference:

D.Hunziker, S.C.Joachim, C.Ullmer, M.G.Rudolph. Crystal Structure of A Rat Autotaxin Complex To Be Published.
Page generated: Sat Feb 8 15:43:01 2025

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