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Magnesium in PDB 5sgf: Crystal Structure of Human Phosphodiesterase 10 in Complex with Ethyl 1-Methyl-5-(Propylcarbamoyl)Pyrazole-4-Carboxylate

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with Ethyl 1-Methyl-5-(Propylcarbamoyl)Pyrazole-4-Carboxylate

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with Ethyl 1-Methyl-5-(Propylcarbamoyl)Pyrazole-4-Carboxylate:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with Ethyl 1-Methyl-5-(Propylcarbamoyl)Pyrazole-4-Carboxylate, PDB code: 5sgf was solved by C.Joseph, J.Benz, A.Flohr, J.Peters, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.34 / 2.30
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.027, 135.027, 234.883, 90, 90, 120
R / Rfree (%) 19.9 / 25.7

Other elements in 5sgf:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with Ethyl 1-Methyl-5-(Propylcarbamoyl)Pyrazole-4-Carboxylate also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with Ethyl 1-Methyl-5-(Propylcarbamoyl)Pyrazole-4-Carboxylate (pdb code 5sgf). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with Ethyl 1-Methyl-5-(Propylcarbamoyl)Pyrazole-4-Carboxylate, PDB code: 5sgf:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sgf

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Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with Ethyl 1-Methyl-5-(Propylcarbamoyl)Pyrazole-4-Carboxylate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human Phosphodiesterase 10 in Complex with Ethyl 1-Methyl-5-(Propylcarbamoyl)Pyrazole-4-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:35.4
occ:1.00
 O A:HOH971 2.0 30.1 1.0
O A:HOH925 2.0 32.8 1.0
O A:HOH927 2.0 27.8 1.0
O A:HOH954 2.0 37.5 1.0
OD1 A:ASP564 2.1 34.9 1.0
O A:HOH919 2.1 31.3 1.0
CG A:ASP564 3.0 35.0 1.0
OD2 A:ASP564 3.3 38.2 1.0
ZN A:ZN801 3.8 42.4 1.0
O A:HOH967 3.9 38.7 1.0
OE2 A:GLU592 3.9 44.4 1.0
O A:HOH968 4.0 42.1 1.0
NE2 A:HIS595 4.0 35.0 1.0
CD2 A:HIS567 4.2 34.5 1.0
CD2 A:HIS563 4.2 35.7 1.0
O A:HIS563 4.3 33.5 1.0
CD2 A:HIS595 4.3 36.6 1.0
NE2 A:HIS567 4.3 32.6 1.0
OG1 A:THR633 4.4 38.2 1.0
CB A:ASP564 4.4 30.4 1.0
OD2 A:ASP674 4.5 46.9 1.0
CD2 A:HIS525 4.6 38.0 1.0
NE2 A:HIS563 4.6 31.1 1.0
O A:THR633 4.6 38.2 1.0
CG A:GLU592 4.7 36.1 1.0
NE2 A:HIS525 4.7 39.4 1.0
CD A:GLU592 4.7 44.8 1.0
CA A:ASP564 4.8 34.1 1.0
CB A:THR633 4.9 37.4 1.0

Magnesium binding site 2 out of 4 in 5sgf

Go back to Magnesium Binding Sites List in 5sgf
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with Ethyl 1-Methyl-5-(Propylcarbamoyl)Pyrazole-4-Carboxylate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Human Phosphodiesterase 10 in Complex with Ethyl 1-Methyl-5-(Propylcarbamoyl)Pyrazole-4-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:36.6
occ:1.00
 O B:HOH930 1.8 27.2 1.0
O B:HOH957 2.0 27.2 1.0
O B:HOH903 2.1 26.2 1.0
O B:HOH940 2.1 28.6 1.0
O B:HOH932 2.1 34.6 1.0
OD1 B:ASP564 2.2 31.1 1.0
CG B:ASP564 3.2 31.6 1.0
OD2 B:ASP564 3.5 37.6 1.0
OE2 B:GLU592 3.7 39.8 1.0
ZN B:ZN801 3.8 41.8 1.0
O B:HOH936 4.0 36.2 1.0
NE2 B:HIS595 4.2 34.8 1.0
O B:HOH941 4.2 45.0 1.0
OD2 B:ASP674 4.2 43.1 1.0
OG1 B:THR633 4.3 30.4 1.0
CD2 B:HIS567 4.3 38.0 1.0
NE2 B:HIS567 4.3 38.7 1.0
O B:THR633 4.3 31.6 1.0
CD2 B:HIS563 4.4 32.9 1.0
CD2 B:HIS595 4.5 40.8 1.0
O B:HIS563 4.6 35.2 1.0
CB B:ASP564 4.6 29.8 1.0
NE2 B:HIS525 4.6 41.4 1.0
CD B:GLU592 4.7 40.4 1.0
CD2 B:HIS525 4.7 40.3 1.0
NE2 B:HIS563 4.7 32.4 1.0
CB B:THR633 4.7 33.9 1.0
CG B:GLU592 4.8 43.0 1.0
CA B:ASP564 5.0 32.8 1.0

Magnesium binding site 3 out of 4 in 5sgf

Go back to Magnesium Binding Sites List in 5sgf
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with Ethyl 1-Methyl-5-(Propylcarbamoyl)Pyrazole-4-Carboxylate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Human Phosphodiesterase 10 in Complex with Ethyl 1-Methyl-5-(Propylcarbamoyl)Pyrazole-4-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:31.1
occ:1.00
 O C:HOH964 1.9 39.0 1.0
O C:HOH934 2.0 34.9 1.0
O C:HOH976 2.1 36.3 1.0
OD1 C:ASP564 2.1 38.0 1.0
O C:HOH944 2.1 29.6 1.0
O C:HOH925 2.3 24.7 1.0
CG C:ASP564 3.1 31.5 1.0
OD2 C:ASP564 3.4 35.4 1.0
ZN C:ZN801 3.9 39.9 1.0
O C:HOH962 4.0 40.5 1.0
OE2 C:GLU592 4.0 40.0 1.0
NE2 C:HIS595 4.1 46.5 1.0
O C:HOH926 4.2 37.7 1.0
CD2 C:HIS567 4.2 35.1 1.0
CD2 C:HIS563 4.3 32.6 1.0
NE2 C:HIS567 4.3 34.7 1.0
OG1 C:THR633 4.3 38.1 1.0
CD2 C:HIS595 4.3 39.7 1.0
O C:HIS563 4.4 31.7 1.0
CB C:ASP564 4.4 29.4 1.0
OD2 C:ASP674 4.5 35.4 1.0
NE2 C:HIS563 4.6 33.7 1.0
O C:THR633 4.6 42.0 1.0
CD2 C:HIS525 4.8 45.0 1.0
CA C:ASP564 4.8 30.4 1.0
NE2 C:HIS525 4.8 46.8 1.0
CB C:THR633 4.8 34.0 1.0
CD C:GLU592 4.8 38.5 1.0
CG C:GLU592 4.9 36.1 1.0

Magnesium binding site 4 out of 4 in 5sgf

Go back to Magnesium Binding Sites List in 5sgf
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with Ethyl 1-Methyl-5-(Propylcarbamoyl)Pyrazole-4-Carboxylate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Human Phosphodiesterase 10 in Complex with Ethyl 1-Methyl-5-(Propylcarbamoyl)Pyrazole-4-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:59.2
occ:1.00
 O D:HOH917 1.9 43.3 1.0
OD1 D:ASP564 2.0 52.4 1.0
O D:HOH918 2.1 51.8 1.0
O D:HOH908 2.2 29.0 1.0
O D:HOH903 2.2 48.2 1.0
CG D:ASP564 3.0 56.6 1.0
OD2 D:ASP564 3.4 66.4 1.0
O D:HOH913 3.6 40.3 1.0
O D:HOH922 3.8 43.4 1.0
NE2 D:HIS595 3.9 54.9 1.0
ZN D:ZN801 3.9 63.3 1.0
CD2 D:HIS567 4.0 61.6 1.0
NE2 D:HIS567 4.1 58.0 1.0
OE2 D:GLU592 4.1 62.9 1.0
CD2 D:HIS595 4.2 54.1 1.0
O D:HIS563 4.3 62.0 1.0
CB D:ASP564 4.4 55.7 1.0
CD2 D:HIS525 4.4 74.2 1.0
CD2 D:HIS563 4.4 56.0 1.0
OG1 D:THR633 4.4 56.0 1.0
NE2 D:HIS525 4.5 75.0 1.0
CA D:ASP564 4.6 55.3 1.0
O D:THR633 4.7 52.9 1.0
OD2 D:ASP674 4.7 80.2 1.0
NE2 D:HIS563 4.8 54.7 1.0
CD D:GLU592 4.9 67.3 1.0
CB D:THR633 4.9 62.6 1.0

Reference:

A.Flohr, D.Schlatter, B.Kuhn, M.G.Rudolph. Crystal Structure of A Human Phosphodiesterase 10 Complex To Be Published.
Page generated: Mon Sep 30 03:46:35 2024

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