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Calcium in PDB 7g72: Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-2,4-Dioxo-1H-Quinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-2,4-Dioxo-1H-Quinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-2,4-Dioxo-1H-Quinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-2,4-Dioxo-1H-Quinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, PDB code: 7g72 was solved by M.Stihle, J.Benz, D.Hunziker, M.Nettekoven, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.92 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.102, 91.847, 120.483, 90, 90, 90
R / Rfree (%) 20.1 / 25

Other elements in 7g72:

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-2,4-Dioxo-1H-Quinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide also contains other interesting chemical elements:

Sodium (Na) 2 atoms
Zinc (Zn) 1 atom
Chlorine (Cl) 3 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-2,4-Dioxo-1H-Quinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide (pdb code 7g72). 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 2-[6-(4- Acetylpiperazin-1-Yl)-2,4-Dioxo-1H-Quinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, PDB code: 7g72:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7g72

Go back to Calcium Binding Sites List in 7g72
Calcium binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-2,4-Dioxo-1H-Quinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide


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 2-[6-(4- Acetylpiperazin-1-Yl)-2,4-Dioxo-1H-Quinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca902

b:54.8
occ:1.00
 OD1 A:ASP171 1.8 27.3 1.0
NE2 A:HIS359 2.0 17.9 1.0
OG1 A:THR209 2.1 27.1 1.0
OD2 A:ASP358 2.4 29.6 1.0
CG A:ASP171 2.8 25.9 1.0
CE1 A:HIS359 2.9 16.9 1.0
CB A:THR209 3.0 22.3 1.0
CD2 A:HIS359 3.0 17.7 1.0
CG A:ASP358 3.1 26.0 1.0
OD2 A:ASP171 3.1 31.3 1.0
CG2 A:THR209 3.3 23.6 1.0
OD1 A:ASP358 3.3 23.3 1.0
CA A:THR209 3.3 21.4 1.0
N A:THR209 3.9 21.7 1.0
ND1 A:HIS359 4.0 17.0 1.0
OD1 A:ASP311 4.0 25.7 1.0
CB A:ASP171 4.0 23.7 1.0
CG A:HIS359 4.0 18.2 1.0
O A:HOH1001 4.0 44.5 1.0
N A:GLY172 4.2 21.7 1.0
CG A:ASP311 4.3 23.9 1.0
CA A:ASP171 4.3 22.1 1.0
CE1 A:HIS474 4.3 16.6 1.0
CB A:ASP358 4.4 21.8 1.0
ZN A:ZN905 4.4 23.1 1.0
NE2 A:HIS474 4.5 17.4 1.0
O A:HOH1280 4.5 23.8 1.0
C A:ASP171 4.6 21.5 1.0
C A:THR209 4.7 20.3 1.0
CB A:ASP311 4.7 22.6 1.0
C A:LYS208 4.7 21.8 1.0
OD2 A:ASP311 4.7 25.3 1.0
CA A:GLY172 5.0 19.1 1.0

Calcium binding site 2 out of 2 in 7g72

Go back to Calcium Binding Sites List in 7g72
Calcium binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-2,4-Dioxo-1H-Quinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide


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 2-[6-(4- Acetylpiperazin-1-Yl)-2,4-Dioxo-1H-Quinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca907

b:19.8
occ:1.00
 O A:HOH1274 2.2 30.0 1.0
OD1 A:ASP747 2.2 25.6 1.0
O A:LEU745 2.3 18.0 1.0
OD1 A:ASP743 2.3 24.4 1.0
OD1 A:ASP739 2.3 19.5 1.0
OD1 A:ASN741 2.4 23.3 1.0
CG A:ASP743 3.3 23.9 1.0
C A:LEU745 3.4 19.3 1.0
CG A:ASP747 3.5 25.3 1.0
CG A:ASN741 3.5 24.4 1.0
CG A:ASP739 3.5 20.2 1.0
OD2 A:ASP743 3.6 26.1 1.0
CA A:ASP739 3.9 20.5 1.0
ND2 A:ASN741 3.9 22.7 1.0
N A:ASP747 3.9 19.5 1.0
C A:ARG746 4.1 19.1 1.0
N A:LEU745 4.1 19.9 1.0
CA A:ASP747 4.1 21.2 1.0
CB A:ASP739 4.2 19.1 1.0
CA A:LEU745 4.2 19.5 1.0
O A:ARG746 4.2 18.4 1.0
OD2 A:ASP747 4.3 26.6 1.0
N A:ASP743 4.3 22.1 1.0
CB A:ASP747 4.4 22.8 1.0
C A:ASP739 4.4 21.3 1.0
CB A:LEU745 4.4 20.8 1.0
OD2 A:ASP739 4.5 20.0 1.0
N A:ARG746 4.5 18.4 1.0
O A:PHE738 4.5 20.5 1.0
N A:ASN741 4.5 22.2 1.0
CB A:ASP743 4.5 22.7 1.0
OE2 A:GLU751 4.6 37.7 1.0
CA A:ARG746 4.7 19.3 0.5
O A:HOH1231 4.7 38.1 1.0
N A:TYR742 4.7 21.1 1.0
N A:TYR740 4.7 20.9 1.0
CA A:ARG746 4.7 18.9 0.5
CB A:ASN741 4.8 22.5 1.0
CA A:ASP743 4.8 21.4 1.0
N A:GLY744 4.9 21.0 1.0
C A:ASN741 4.9 21.5 1.0
CA A:ASN741 5.0 22.9 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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