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Bromine in PDB 5sk7: Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine, PDB code: 5sk7 was solved by C.Joseph, J.Benz, A.Flohr, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.43 / 2.29
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135, 135, 234.995, 90, 90, 120
R / Rfree (%) 18 / 23

Other elements in 5sk7:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine also contains other interesting chemical elements:

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

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine (pdb code 5sk7). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine, PDB code: 5sk7:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in 5sk7

Go back to Bromine Binding Sites List in 5sk7
Bromine binding site 1 out of 6 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br803

b:52.0
occ:0.20
 BR11 A:KCF803 0.0 52.0 0.2
C1 A:KCF803 1.8 45.1 1.0
C2 A:KCF803 2.7 52.2 1.0
C4 A:KCF803 2.9 46.0 1.0
O A:HOH929 2.9 36.3 1.0
OH A:TYR524 3.3 44.6 1.0
O A:LEU675 3.4 37.0 1.0
CA A:LEU675 3.6 40.9 1.0
CB A:SER677 3.6 53.9 1.0
C A:LEU675 3.6 42.0 1.0
O A:HOH933 3.9 43.3 1.0
C3 A:KCF803 4.0 50.7 1.0
O A:ASP674 4.0 43.1 1.0
OG A:SER677 4.1 64.5 1.0
C5 A:KCF803 4.1 43.2 1.0
CD1 A:ILE692 4.1 52.5 1.0
N A:SER677 4.2 41.4 1.0
CD2 A:LEU675 4.3 46.1 1.0
CB A:LEU675 4.4 45.8 1.0
CZ A:TYR524 4.4 40.1 1.0
CG1 A:VAL678 4.4 41.5 1.0
CA A:SER677 4.4 46.4 1.0
N A:CYS676 4.6 38.6 1.0
N A:VAL678 4.6 41.5 1.0
N6 A:KCF803 4.6 52.9 1.0
N A:LEU675 4.7 42.9 1.0
C A:ASP674 4.8 39.6 1.0
BR A:BR804 4.8 55.9 0.5
C A:SER677 4.9 45.4 1.0
CG A:LEU675 5.0 46.2 1.0

Bromine binding site 2 out of 6 in 5sk7

Go back to Bromine Binding Sites List in 5sk7
Bromine binding site 2 out of 6 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br804

b:55.9
occ:0.50
 OG A:SER677 2.6 64.5 1.0
O A:HOH924 3.0 32.0 1.0
O A:THR685 3.1 35.3 1.0
C2 A:KCF803 3.6 52.2 1.0
CD1 A:ILE692 3.7 52.5 1.0
CB A:SER677 3.8 53.9 1.0
N A:ALA689 3.8 38.6 1.0
CG2 A:THR685 3.9 35.9 1.0
C3 A:KCF803 4.0 50.7 1.0
CB A:ALA689 4.0 43.9 1.0
CA A:ALA689 4.0 40.1 1.0
O A:SER677 4.0 43.3 1.0
C A:THR685 4.0 38.6 1.0
C A:SER677 4.2 45.4 1.0
CB A:THR688 4.2 37.8 1.0
CA A:THR685 4.2 38.3 1.0
C A:THR688 4.4 40.9 1.0
CG1 A:VAL678 4.4 41.5 1.0
CG2 A:THR688 4.4 34.8 1.0
N A:VAL678 4.5 41.5 1.0
CA A:SER677 4.6 46.4 1.0
CB A:THR685 4.6 39.6 1.0
C1 A:KCF803 4.6 45.1 1.0
CA A:VAL678 4.8 40.5 1.0
BR11 A:KCF803 4.8 52.0 0.2
OH A:TYR730 4.8 45.2 1.0
CA A:THR688 4.8 38.7 1.0
CG1 A:ILE692 4.9 54.0 1.0
OE1 A:GLN726 5.0 44.8 1.0

Bromine binding site 3 out of 6 in 5sk7

Go back to Bromine Binding Sites List in 5sk7
Bromine binding site 3 out of 6 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br803

b:65.4
occ:0.20
 BR11 B:KCF803 0.0 65.4 0.2
C1 B:KCF803 1.8 52.1 1.0
O B:HOH912 2.6 39.9 1.0
C2 B:KCF803 2.7 56.4 1.0
C4 B:KCF803 2.8 51.6 1.0
OH B:TYR524 3.1 43.8 1.0
CB B:SER677 3.4 48.8 1.0
O B:LEU675 3.6 35.4 1.0
CA B:LEU675 3.7 34.9 1.0
O B:HOH937 3.7 43.4 1.0
C B:LEU675 3.8 37.0 1.0
O B:ASP674 3.8 35.3 1.0
CD1 B:ILE692 3.9 50.8 1.0
OG B:SER677 4.0 53.6 1.0
C3 B:KCF803 4.0 55.9 1.0
C5 B:KCF803 4.1 45.6 1.0
N B:SER677 4.1 43.3 1.0
CD2 B:LEU675 4.2 37.0 1.0
CZ B:TYR524 4.2 39.8 1.0
CA B:SER677 4.3 46.9 1.0
CB B:LEU675 4.5 35.5 1.0
CG1 B:VAL678 4.5 41.7 1.0
N6 B:KCF803 4.6 51.8 1.0
N B:CYS676 4.6 38.9 1.0
C B:ASP674 4.7 35.9 1.0
N B:LEU675 4.7 34.4 1.0
N B:VAL678 4.7 46.1 1.0
CE1 B:TYR524 4.9 38.5 1.0
C B:SER677 4.9 49.2 1.0
CE2 B:TYR524 5.0 36.8 1.0
CG B:LEU675 5.0 38.7 1.0

Bromine binding site 4 out of 6 in 5sk7

Go back to Bromine Binding Sites List in 5sk7
Bromine binding site 4 out of 6 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br804

b:56.4
occ:0.50
 OG B:SER677 2.5 53.6 1.0
O B:HOH916 2.9 31.3 1.0
O B:THR685 3.1 39.3 1.0
C2 B:KCF803 3.7 56.4 1.0
N B:ALA689 3.8 46.0 1.0
CD1 B:ILE692 3.8 50.8 1.0
CG2 B:THR685 3.8 39.1 1.0
CB B:SER677 3.9 48.8 1.0
C B:THR685 4.0 39.5 1.0
CA B:ALA689 4.0 43.1 1.0
CB B:ALA689 4.0 45.5 1.0
CB B:THR688 4.0 39.2 1.0
C3 B:KCF803 4.1 55.9 1.0
O B:SER677 4.2 53.0 1.0
CA B:THR685 4.2 36.6 1.0
CG2 B:THR688 4.2 37.4 1.0
C B:THR688 4.2 41.4 1.0
C B:SER677 4.3 49.2 1.0
CB B:THR685 4.6 36.2 1.0
CG1 B:VAL678 4.6 41.7 1.0
N B:VAL678 4.6 46.1 1.0
CA B:THR688 4.7 40.2 1.0
CA B:SER677 4.7 46.9 1.0
OE1 B:GLN726 4.8 59.1 1.0
O B:THR688 4.8 41.4 1.0
CA B:VAL678 4.9 44.9 1.0
OH B:TYR730 4.9 41.1 1.0
C1 B:KCF803 4.9 52.1 1.0

Bromine binding site 5 out of 6 in 5sk7

Go back to Bromine Binding Sites List in 5sk7
Bromine binding site 5 out of 6 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br803

b:52.3
occ:0.20
 BR11 C:KCF803 0.0 52.3 0.2
C1 C:KCF803 1.8 42.5 1.0
OG C:SER677 2.7 70.1 1.0
O C:HOH923 2.7 43.5 1.0
C4 C:KCF803 2.8 45.8 1.0
C2 C:KCF803 2.8 46.5 1.0
OH C:TYR524 3.1 48.6 1.0
O C:HOH959 3.4 44.4 1.0
CA C:LEU675 3.6 37.9 1.0
O C:LEU675 3.7 40.3 1.0
O C:ASP674 3.8 41.9 1.0
C C:LEU675 3.8 36.4 1.0
CB C:SER677 3.8 56.3 1.0
CD1 C:ILE692 4.0 58.2 1.0
CZ C:TYR524 4.1 43.8 1.0
C3 C:KCF803 4.1 47.1 1.0
C5 C:KCF803 4.1 44.2 1.0
N C:SER677 4.2 47.2 1.0
CD2 C:LEU675 4.3 48.2 1.0
CG1 C:VAL678 4.4 49.0 1.0
CB C:LEU675 4.4 40.9 1.0
CA C:SER677 4.5 54.4 1.0
N6 C:KCF803 4.6 47.3 1.0
N C:LEU675 4.6 37.6 1.0
C C:ASP674 4.6 39.1 1.0
N C:CYS676 4.6 37.0 1.0
CE2 C:TYR524 4.7 45.4 1.0
N C:VAL678 4.8 48.5 1.0
CE1 C:TYR524 4.9 44.9 1.0
O C:HOH969 4.9 36.9 1.0
CG C:LEU675 5.0 43.8 1.0

Bromine binding site 6 out of 6 in 5sk7

Go back to Bromine Binding Sites List in 5sk7
Bromine binding site 6 out of 6 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br803

b:59.8
occ:0.20
 BR11 D:KCF803 0.0 59.8 0.2
C1 D:KCF803 1.9 53.6 1.0
O D:HOH907 2.4 42.0 1.0
C2 D:KCF803 2.7 62.6 1.0
C4 D:KCF803 2.9 57.9 1.0
OG D:SER677 2.9 75.1 1.0
OH D:TYR524 3.2 55.9 1.0
CA D:LEU675 3.6 53.6 1.0
O D:LEU675 3.7 53.2 1.0
C D:LEU675 3.7 51.5 1.0
CB D:SER677 3.8 63.6 1.0
O D:ASP674 3.9 54.2 1.0
CD1 D:ILE692 4.0 68.6 1.0
C3 D:KCF803 4.1 59.1 1.0
N D:SER677 4.1 53.1 1.0
C5 D:KCF803 4.2 55.0 1.0
CZ D:TYR524 4.2 57.3 1.0
CB D:LEU675 4.3 53.5 1.0
CD2 D:LEU675 4.4 59.1 1.0
CA D:SER677 4.5 59.0 1.0
N D:CYS676 4.6 50.5 1.0
CG1 D:VAL678 4.6 62.5 1.0
N6 D:KCF803 4.6 59.4 1.0
N D:LEU675 4.6 54.4 1.0
N D:VAL678 4.7 51.9 1.0
C D:ASP674 4.7 52.1 1.0
CE2 D:TYR524 4.9 56.7 1.0
O D:HOH920 4.9 29.9 1.0
C D:SER677 5.0 55.7 1.0
CE1 D:TYR524 5.0 57.6 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: Thu Jul 11 00:55:27 2024

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