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Calcium in PDB 7g74: Crystal Structure of Rat Autotaxin in Complex with 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile, PDB code: 7g74 was solved by M.Stihle, J.Benz, D.Hunziker, E.Martin-Rainer, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.98 / 1.82
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.472, 92.279, 120.246, 90, 90, 90
R / Rfree (%) 18.2 / 22.2

Other elements in 7g74:

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile also contains other interesting chemical elements:

Fluorine (F) 1 atom
Sodium (Na) 1 atom
Potassium (K) 1 atom
Zinc (Zn) 1 atom
Chlorine (Cl) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Rat Autotaxin in Complex with 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile (pdb code 7g74). 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 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile, PDB code: 7g74:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7g74

Go back to Calcium Binding Sites List in 7g74
Calcium binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile


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 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca907

b:19.4
occ:1.00
 OD1 A:ASP747 2.3 19.8 1.0
O A:LEU745 2.3 18.4 1.0
O A:HOH1506 2.3 24.3 1.0
OD1 A:ASP739 2.3 20.2 1.0
OD1 A:ASP743 2.3 19.9 1.0
OD1 A:ASN741 2.4 21.7 1.0
CG A:ASP743 3.3 21.5 1.0
C A:LEU745 3.5 20.0 1.0
CG A:ASN741 3.5 24.9 1.0
CG A:ASP739 3.5 17.9 1.0
CG A:ASP747 3.5 19.6 1.0
OD2 A:ASP743 3.7 23.6 1.0
ND2 A:ASN741 3.9 22.7 1.0
N A:ASP747 3.9 17.9 1.0
CA A:ASP739 3.9 16.5 1.0
C A:ARG746 4.1 17.9 1.0
CA A:ASP747 4.1 18.6 1.0
N A:LEU745 4.1 18.3 1.0
CB A:ASP739 4.2 16.4 1.0
CA A:LEU745 4.2 18.1 1.0
O A:ARG746 4.2 16.0 1.0
N A:ASP743 4.3 19.3 1.0
OD2 A:ASP747 4.4 23.5 1.0
O A:PHE738 4.4 17.6 1.0
OD2 A:ASP739 4.4 18.0 1.0
CB A:ASP747 4.4 18.7 1.0
CB A:LEU745 4.5 19.1 1.0
C A:ASP739 4.5 18.1 1.0
N A:ARG746 4.5 16.6 1.0
N A:ASN741 4.5 20.3 1.0
O A:HOH1423 4.5 33.2 1.0
CB A:ASP743 4.6 20.0 1.0
OE2 A:GLU751 4.6 31.9 1.0
N A:TYR740 4.7 18.1 1.0
CA A:ARG746 4.7 17.1 0.5
CA A:ARG746 4.8 17.9 0.5
CB A:ASN741 4.8 21.6 1.0
N A:TYR742 4.8 19.1 1.0
CA A:ASP743 4.9 19.8 1.0
C A:ASN741 4.9 19.5 1.0
N A:GLY744 5.0 18.4 1.0
CA A:ASN741 5.0 21.9 1.0

Calcium binding site 2 out of 2 in 7g74

Go back to Calcium Binding Sites List in 7g74
Calcium binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile


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 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca908

b:37.1
occ:1.00
 OD1 A:ASP171 1.8 25.1 1.0
OG1 A:THR209 2.0 27.0 1.0
NE2 A:HIS359 2.1 20.2 1.0
OD2 A:ASP358 2.3 24.0 1.0
CG A:ASP171 2.6 25.6 1.0
OD2 A:ASP171 2.9 33.2 1.0
CE1 A:HIS359 2.9 20.2 1.0
CB A:THR209 3.0 22.5 1.0
CG A:ASP358 3.1 23.1 1.0
CD2 A:HIS359 3.1 21.1 1.0
OD1 A:ASP358 3.3 20.6 1.0
CG2 A:THR209 3.4 25.2 1.0
CA A:THR209 3.4 21.4 1.0
O A:HOH1060 3.5 40.2 1.0
N A:THR209 3.9 18.2 1.0
CB A:ASP171 3.9 21.1 1.0
ND1 A:HIS359 4.0 19.1 1.0
OD1 A:ASP311 4.1 25.5 1.0
N A:GLY172 4.1 20.5 1.0
CG A:HIS359 4.1 19.0 1.0
CA A:ASP171 4.2 19.9 1.0
CG A:ASP311 4.3 23.0 1.0
CE1 A:HIS474 4.3 18.3 1.0
CB A:ASP358 4.4 20.3 1.0
C A:ASP171 4.5 20.1 1.0
ZN A:ZN905 4.5 21.4 1.0
NE2 A:HIS474 4.6 18.1 1.0
OD2 A:ASP311 4.7 23.1 1.0
O A:HOH1479 4.7 24.0 1.0
CB A:ASP311 4.7 21.0 1.0
C A:LYS208 4.7 19.3 1.0
C A:THR209 4.8 20.2 1.0
CA A:GLY172 4.9 18.1 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 16:01:16 2025

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