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Calcium in PDB 7g6g: Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3- C]Pyridine

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3- C]Pyridine

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3- C]Pyridine:
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]-4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3- C]Pyridine, PDB code: 7g6g 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) 45.94 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.98, 91.888, 119.682, 90, 90, 90
R / Rfree (%) 19 / 23.3

Other elements in 7g6g:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3- C]Pyridine also contains other interesting chemical elements:

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

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]-4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3- C]Pyridine (pdb code 7g6g). 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]-4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3- C]Pyridine, PDB code: 7g6g:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7g6g

Go back to Calcium Binding Sites List in 7g6g
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]-4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3- C]Pyridine


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]-4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3- C]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca904

b:43.6
occ:1.00
 OD1 A:ASP171 1.8 26.6 1.0
OG1 A:THR209 2.0 24.7 1.0
NE2 A:HIS359 2.2 16.6 1.0
OD2 A:ASP358 2.4 21.9 1.0
CG A:ASP171 2.7 25.6 1.0
CB A:THR209 2.9 20.9 1.0
CE1 A:HIS359 3.0 17.9 1.0
CG2 A:THR209 3.0 21.2 1.0
CD2 A:HIS359 3.1 17.5 1.0
CG A:ASP358 3.2 19.6 1.0
OD2 A:ASP171 3.2 34.4 1.0
OD1 A:ASP358 3.3 17.6 1.0
CA A:THR209 3.4 20.0 1.0
N A:THR209 3.9 20.2 1.0
CB A:ASP171 4.0 22.8 1.0
ND1 A:HIS359 4.1 18.2 1.0
OD1 A:ASP311 4.2 22.1 1.0
N A:GLY172 4.2 18.8 1.0
CG A:HIS359 4.2 17.3 1.0
O A:HOH1007 4.2 30.2 1.0
CA A:ASP171 4.3 20.5 1.0
CE1 A:HIS474 4.4 16.8 1.0
CG A:ASP311 4.4 20.1 1.0
CB A:ASP358 4.5 17.4 1.0
O A:HOH1404 4.5 26.8 1.0
ZN A:ZN906 4.5 20.9 1.0
NE2 A:HIS474 4.6 17.2 1.0
C A:ASP171 4.6 20.2 1.0
C A:THR209 4.7 21.1 1.0
C A:LYS208 4.7 20.1 1.0
CB A:ASP311 4.8 18.6 1.0
OD2 A:ASP311 4.8 21.8 1.0
OH A:TYR306 4.9 28.9 1.0

Calcium binding site 2 out of 2 in 7g6g

Go back to Calcium Binding Sites List in 7g6g
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]-4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3- C]Pyridine


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]-4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3- C]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca908

b:18.1
occ:1.00
 O A:LEU745 2.3 16.2 1.0
OD1 A:ASP747 2.3 18.5 1.0
O A:HOH1371 2.3 20.9 1.0
OD1 A:ASN741 2.3 19.9 1.0
OD1 A:ASP739 2.4 16.6 1.0
OD1 A:ASP743 2.4 20.9 1.0
CG A:ASP743 3.4 21.0 1.0
CG A:ASN741 3.4 20.9 1.0
C A:LEU745 3.4 17.0 1.0
CG A:ASP747 3.5 17.6 1.0
CG A:ASP739 3.5 17.2 1.0
OD2 A:ASP743 3.8 23.3 1.0
ND2 A:ASN741 3.9 20.1 1.0
N A:ASP747 3.9 15.7 1.0
CA A:ASP739 4.0 15.6 1.0
C A:ARG746 4.1 15.4 1.0
N A:LEU745 4.1 16.2 1.0
CA A:ASP747 4.1 17.0 1.0
O A:ARG746 4.2 14.2 1.0
CA A:LEU745 4.2 16.4 1.0
CB A:ASP739 4.2 16.3 1.0
N A:ASP743 4.3 18.5 1.0
OD2 A:ASP747 4.4 18.6 1.0
CB A:ASP747 4.4 15.8 1.0
O A:PHE738 4.4 15.1 1.0
C A:ASP739 4.4 17.7 1.0
OD2 A:ASP739 4.5 17.8 1.0
CB A:LEU745 4.5 18.8 1.0
N A:ARG746 4.5 16.0 1.0
N A:ASN741 4.5 19.2 1.0
OE2 A:GLU751 4.6 31.1 1.0
CB A:ASP743 4.6 19.7 1.0
O A:HOH1373 4.7 38.9 1.0
N A:TYR740 4.7 16.2 1.0
CB A:ASN741 4.7 18.4 1.0
CA A:ARG746 4.7 15.7 1.0
N A:TYR742 4.8 18.7 1.0
CA A:ASP743 4.9 19.2 1.0
C A:ASN741 4.9 19.1 1.0
CA A:ASN741 4.9 19.7 1.0
N A:GLY744 5.0 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 15:55:25 2025

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