Atomistry » Chlorine » PDB 5sdc-5sif » 5se3
Atomistry »
  Chlorine »
    PDB 5sdc-5sif »
      5se3 »

Chlorine in PDB 5se3: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide, PDB code: 5se3 was solved by C.Joseph, A.Flohr, J.Benz, D.Schlatter, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.54 / 2.14
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.37, 135.37, 235.253, 90, 90, 120
R / Rfree (%) 18 / 22.6

Other elements in 5se3:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide (pdb code 5se3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide, PDB code: 5se3:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5se3

Go back to Chlorine Binding Sites List in 5se3
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:55.9
occ:1.00
 CL24 A:ICK803 0.0 55.9 1.0
C19 A:ICK803 1.7 45.6 1.0
C20 A:ICK803 2.6 39.9 1.0
N18 A:ICK803 2.7 40.4 1.0
O A:LEU675 3.5 26.5 1.0
O A:HOH955 3.6 26.0 1.0
OH A:TYR524 3.8 36.9 1.0
CA A:LEU675 3.9 27.2 1.0
O A:HOH941 3.9 30.1 1.0
OG A:SER677 3.9 53.3 1.0
C21 A:ICK803 3.9 41.2 1.0
C17 A:ICK803 4.0 39.9 1.0
CB A:SER677 4.0 42.0 1.0
C A:LEU675 4.0 28.3 1.0
CD1 A:ILE692 4.0 36.2 1.0
CG1 A:VAL678 4.1 32.2 1.0
CD2 A:LEU675 4.2 30.6 1.0
O A:ASP674 4.5 28.6 1.0
C22 A:ICK803 4.5 41.4 1.0
CB A:LEU675 4.5 33.0 1.0
N A:SER677 4.6 29.8 1.0
N A:VAL678 4.6 31.4 1.0
CZ A:TYR524 4.7 37.5 1.0
CA A:SER677 4.7 37.8 1.0
CE2 A:PHE729 4.9 36.5 1.0
N A:CYS676 5.0 25.4 1.0
CZ A:PHE729 5.0 33.9 1.0
CG A:LEU675 5.0 31.5 1.0

Chlorine binding site 2 out of 4 in 5se3

Go back to Chlorine Binding Sites List in 5se3
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:63.6
occ:1.00
 CL24 B:ICK803 0.0 63.6 1.0
C19 B:ICK803 1.7 54.4 1.0
C20 B:ICK803 2.6 49.5 1.0
N18 B:ICK803 2.7 47.0 1.0
O B:HOH932 3.3 31.1 1.0
CB B:SER677 3.7 40.7 1.0
OH B:TYR524 3.8 35.8 1.0
CD1 B:ILE692 3.8 38.7 1.0
O B:LEU675 3.9 25.3 1.0
C17 B:ICK803 3.9 45.8 1.0
C21 B:ICK803 3.9 46.4 1.0
O B:HOH987 4.0 31.9 1.0
CA B:LEU675 4.0 27.4 1.0
CD2 B:LEU675 4.1 28.6 1.0
OG B:SER677 4.1 56.9 1.0
C B:LEU675 4.2 27.3 1.0
CG1 B:VAL678 4.3 35.0 1.0
O B:ASP674 4.4 23.5 1.0
C22 B:ICK803 4.5 48.1 1.0
CB B:LEU675 4.6 28.5 1.0
CZ B:TYR524 4.6 33.4 1.0
N B:SER677 4.6 33.2 1.0
CA B:SER677 4.6 36.6 1.0
N B:VAL678 4.9 36.7 1.0
CG1 B:ILE692 4.9 38.5 1.0
CG B:LEU675 5.0 28.1 1.0

Chlorine binding site 3 out of 4 in 5se3

Go back to Chlorine Binding Sites List in 5se3
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:57.5
occ:1.00
 CL24 C:ICK803 0.0 57.5 1.0
C19 C:ICK803 1.7 43.6 1.0
C20 C:ICK803 2.6 41.5 1.0
N18 C:ICK803 2.7 46.7 1.0
OG C:SER677 2.8 51.0 1.0
O C:HOH927 3.4 32.5 1.0
OH C:TYR524 3.6 40.8 1.0
O C:LEU675 3.7 25.9 1.0
CD1 C:ILE692 3.8 44.9 1.0
CB C:SER677 3.9 43.3 1.0
C17 C:ICK803 3.9 45.5 1.0
C21 C:ICK803 3.9 48.6 1.0
CG1 C:VAL678 3.9 38.8 1.0
O C:HOH970 4.0 36.9 1.0
CA C:LEU675 4.0 28.6 1.0
C C:LEU675 4.1 25.7 1.0
CD2 C:LEU675 4.4 34.5 1.0
O C:ASP674 4.4 29.3 1.0
C22 C:ICK803 4.5 47.6 1.0
N C:SER677 4.5 33.0 1.0
CZ C:TYR524 4.5 37.0 1.0
CA C:SER677 4.6 37.6 1.0
CB C:LEU675 4.6 30.7 1.0
N C:VAL678 4.6 32.0 1.0
C C:SER677 4.9 35.4 1.0
CG1 C:ILE692 5.0 42.0 1.0

Chlorine binding site 4 out of 4 in 5se3

Go back to Chlorine Binding Sites List in 5se3
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:68.5
occ:1.00
 CL24 D:ICK803 0.0 68.5 1.0
C19 D:ICK803 1.7 66.3 1.0
C20 D:ICK803 2.7 60.3 1.0
N18 D:ICK803 2.7 64.9 1.0
OG D:SER677 2.9 53.2 1.0
O D:HOH918 3.4 43.8 1.0
O D:LEU675 3.6 41.3 1.0
OH D:TYR524 3.7 51.2 1.0
CD1 D:ILE692 3.8 48.8 1.0
CA D:LEU675 3.9 37.6 1.0
C D:LEU675 3.9 36.7 1.0
C17 D:ICK803 4.0 60.0 1.0
C21 D:ICK803 4.0 61.7 1.0
O D:HOH912 4.0 42.4 1.0
CB D:SER677 4.1 46.5 1.0
CG1 D:VAL678 4.2 50.7 1.0
CD2 D:LEU675 4.3 48.1 1.0
O D:ASP674 4.4 37.1 1.0
N D:SER677 4.5 34.2 1.0
CB D:LEU675 4.5 49.2 1.0
C22 D:ICK803 4.5 58.5 1.0
CZ D:TYR524 4.5 47.8 1.0
N D:VAL678 4.7 43.0 1.0
CA D:SER677 4.8 43.2 1.0
N D:CYS676 4.9 34.6 1.0

Reference:

A.Tosstorff, M.G.Rudolph, J.C.Cole, M.Reutlinger, C.Kramer, H.Schaffhauser, A.Nilly, A.Flohr, B.Kuhn. A High Quality, Industrial Data Set For Binding Affinity Prediction: Performance Comparison in Different Early Drug Discovery Scenarios. J.Comput.Aided Mol.Des. V. 36 753 2022.
ISSN: ESSN 1573-4951
PubMed: 36153472
DOI: 10.1007/S10822-022-00478-X
Page generated: Fri Jul 26 16:45:51 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy