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Calcium in PDB 7g6h: Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm, PDB code: 7g6h was solved by M.Stihle, J.Benz, D.Hunziker, H.Kuhne, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.57 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.855, 91.412, 119.157, 90, 90, 90
R / Rfree (%) 19 / 24.3

Other elements in 7g6h:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm also contains other interesting chemical elements:

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

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm (pdb code 7g6h). 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 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm, PDB code: 7g6h:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7g6h

Go back to Calcium Binding Sites List in 7g6h
Calcium binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm


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 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca901

b:16.6
occ:1.00
 OG1 A:THR209 1.8 21.1 1.0
OD1 A:ASP171 1.9 25.9 1.0
OD2 A:ASP358 1.9 30.2 1.0
NE2 A:HIS359 2.0 24.4 1.0
CG A:ASP171 2.6 27.1 1.0
OD2 A:ASP171 2.6 29.1 1.0
CD2 A:HIS359 3.0 23.9 1.0
CE1 A:HIS359 3.0 23.5 1.0
CG A:ASP358 3.0 27.1 1.0
CB A:THR209 3.0 22.2 1.0
OD1 A:ASP358 3.3 23.7 1.0
CG2 A:THR209 3.4 21.2 1.0
CA A:THR209 3.5 23.9 1.0
O A:HOH1370 3.8 32.0 1.0
N A:THR209 4.0 25.2 1.0
CB A:ASP171 4.0 25.6 1.0
ND1 A:HIS359 4.0 22.2 1.0
CG A:HIS359 4.1 23.2 1.0
N A:GLY172 4.2 23.1 1.0
OD1 A:ASP311 4.2 24.3 1.0
CE1 A:HIS474 4.3 24.5 1.0
CB A:ASP358 4.3 26.3 1.0
CA A:ASP171 4.4 27.1 1.0
CG A:ASP311 4.4 28.9 1.0
ZN A:ZN905 4.5 29.0 1.0
NE2 A:HIS474 4.5 21.4 1.0
O A:HOH1001 4.5 28.4 1.0
C A:ASP171 4.7 26.5 1.0
CB A:ASP311 4.7 27.9 1.0
C A:LYS208 4.7 26.9 1.0
OD2 A:ASP311 4.9 27.9 1.0
C A:THR209 4.9 26.6 1.0

Calcium binding site 2 out of 2 in 7g6h

Go back to Calcium Binding Sites List in 7g6h
Calcium binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm


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 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca907

b:24.6
occ:1.00
 O A:HOH1364 2.2 30.0 1.0
OD1 A:ASP747 2.2 24.6 1.0
OD1 A:ASP743 2.3 23.9 1.0
OD1 A:ASP739 2.3 21.9 1.0
O A:LEU745 2.3 22.8 1.0
OD1 A:ASN741 2.3 25.9 1.0
CG A:ASP743 3.3 28.6 1.0
CG A:ASN741 3.4 26.8 1.0
C A:LEU745 3.5 24.8 1.0
CG A:ASP747 3.5 27.3 1.0
CG A:ASP739 3.5 24.6 1.0
OD2 A:ASP743 3.7 28.5 1.0
ND2 A:ASN741 3.9 27.6 1.0
N A:ASP747 3.9 24.1 1.0
CA A:ASP739 4.0 25.7 1.0
C A:ARG746 4.0 25.9 1.0
N A:LEU745 4.1 23.9 1.0
O A:ARG746 4.2 23.9 1.0
CA A:ASP747 4.2 26.4 1.0
CA A:LEU745 4.2 23.1 1.0
CB A:ASP739 4.2 22.3 1.0
N A:ASP743 4.3 25.1 1.0
OD2 A:ASP747 4.3 30.0 1.0
N A:ASN741 4.4 25.2 1.0
OD2 A:ASP739 4.4 22.6 1.0
CB A:LEU745 4.4 24.2 1.0
CB A:ASP747 4.5 25.2 1.0
O A:PHE738 4.5 24.8 1.0
C A:ASP739 4.5 22.9 1.0
N A:ARG746 4.5 22.4 1.0
CB A:ASP743 4.6 25.4 1.0
CB A:ASN741 4.7 25.3 1.0
CA A:ARG746 4.7 24.5 1.0
N A:TYR740 4.8 23.0 1.0
N A:TYR742 4.8 26.9 1.0
N A:GLY744 4.8 25.6 1.0
C A:ASN741 4.8 27.7 1.0
OE2 A:GLU751 4.8 44.8 1.0
CA A:ASP743 4.8 25.6 1.0
CA A:ASN741 4.9 26.2 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 15:55:17 2025

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