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Fluorine in PDB 5skq: Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Ethyl-6-(4-Fluorophenyl)Sulfanyl-N-Methyl-9H-Purin-2-Amine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Ethyl-6-(4-Fluorophenyl)Sulfanyl-N-Methyl-9H-Purin-2-Amine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Ethyl-6-(4-Fluorophenyl)Sulfanyl-N-Methyl-9H-Purin-2-Amine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Ethyl-6-(4-Fluorophenyl)Sulfanyl-N-Methyl-9H-Purin-2-Amine, PDB code: 5skq was solved by C.Joseph, J.Benz, A.Flohr, M.Brunner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.64 / 2.00
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.5, 135.5, 235.07, 90, 90, 120
R / Rfree (%) 16.9 / 23.5

Other elements in 5skq:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Ethyl-6-(4-Fluorophenyl)Sulfanyl-N-Methyl-9H-Purin-2-Amine also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms
Zinc (Zn) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Ethyl-6-(4-Fluorophenyl)Sulfanyl-N-Methyl-9H-Purin-2-Amine (pdb code 5skq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Ethyl-6-(4-Fluorophenyl)Sulfanyl-N-Methyl-9H-Purin-2-Amine, PDB code: 5skq:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5skq

Go back to Fluorine Binding Sites List in 5skq
Fluorine binding site 1 out of 3 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Ethyl-6-(4-Fluorophenyl)Sulfanyl-N-Methyl-9H-Purin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Ethyl-6-(4-Fluorophenyl)Sulfanyl-N-Methyl-9H-Purin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F804

b:81.8
occ:1.00
 F14 A:KIE804 0.0 81.8 1.0
C13 A:KIE804 1.4 68.0 1.0
C18 A:KIE804 2.4 61.4 1.0
C17 A:KIE804 2.5 54.1 1.0
O A:HOH1017 3.1 23.4 1.0
C16 A:KIE804 3.7 52.1 1.0
C15 A:KIE804 3.7 48.9 1.0
O A:HOH1040 3.8 31.5 1.0
O A:HOH997 4.1 24.1 1.0
C12 A:KIE804 4.2 46.2 1.0
O A:HOH910 4.3 46.0 1.0
C20 A:KIE804 4.6 55.5 1.0
O A:HOH1028 4.9 22.9 1.0
CB A:LEU635 4.9 30.6 1.0

Fluorine binding site 2 out of 3 in 5skq

Go back to Fluorine Binding Sites List in 5skq
Fluorine binding site 2 out of 3 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Ethyl-6-(4-Fluorophenyl)Sulfanyl-N-Methyl-9H-Purin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Ethyl-6-(4-Fluorophenyl)Sulfanyl-N-Methyl-9H-Purin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:69.0
occ:1.00
 F14 B:KIE803 0.0 69.0 1.0
C13 B:KIE803 1.3 44.7 1.0
C18 B:KIE803 2.3 52.2 1.0
C17 B:KIE803 2.4 42.1 1.0
O B:HOH1027 3.3 23.6 1.0
O B:HOH1079 3.5 33.8 1.0
O B:HOH1042 3.6 38.4 1.0
C15 B:KIE803 3.6 43.9 1.0
C16 B:KIE803 3.6 43.8 1.0
C12 B:KIE803 4.1 40.2 1.0
O B:HOH984 4.2 26.2 1.0
C20 B:KIE803 4.6 41.0 1.0
O B:HOH1025 4.7 21.3 1.0
O B:HOH1017 4.8 33.7 1.0
O B:HOH966 4.9 36.4 1.0
O B:HOH930 5.0 30.3 1.0

Fluorine binding site 3 out of 3 in 5skq

Go back to Fluorine Binding Sites List in 5skq
Fluorine binding site 3 out of 3 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Ethyl-6-(4-Fluorophenyl)Sulfanyl-N-Methyl-9H-Purin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Ethyl-6-(4-Fluorophenyl)Sulfanyl-N-Methyl-9H-Purin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:68.4
occ:1.00
 F14 C:KIE803 0.0 68.4 1.0
C13 C:KIE803 1.3 50.5 1.0
C17 C:KIE803 2.2 47.7 1.0
C18 C:KIE803 2.4 53.0 1.0
O C:HOH1090 2.9 30.6 1.0
C15 C:KIE803 3.5 57.2 1.0
C16 C:KIE803 3.6 48.0 1.0
O C:HOH1015 3.9 31.5 1.0
O C:HOH974 3.9 46.0 1.0
O C:HOH945 4.0 27.6 1.0
C12 C:KIE803 4.0 46.6 1.0
O C:HOH1036 4.4 23.7 1.0
CE1 C:HIS525 4.6 27.5 1.0
NE2 C:HIS525 4.7 23.9 1.0
CE1 C:PHE696 4.7 30.3 1.0
CZ C:PHE696 4.7 32.4 1.0
C20 C:KIE803 4.8 44.8 1.0
O C:HOH1047 4.8 32.1 1.0
O C:HOH995 4.8 38.6 1.0
O C:HOH999 4.9 36.5 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: Thu Aug 1 14:34:28 2024

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