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Chlorine in PDB 5shy: Crystal Structure of Human Phosphodiesterase 10 in Complex with [8- [(2-Methyl-1,3-Thiazol-4-Yl)Amino]-5-Pyridin-3-Yl-1,7-Naphthyridin-2- Yl]Methanol

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with [8- [(2-Methyl-1,3-Thiazol-4-Yl)Amino]-5-Pyridin-3-Yl-1,7-Naphthyridin-2- Yl]Methanol

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with [8- [(2-Methyl-1,3-Thiazol-4-Yl)Amino]-5-Pyridin-3-Yl-1,7-Naphthyridin-2- Yl]Methanol:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with [8- [(2-Methyl-1,3-Thiazol-4-Yl)Amino]-5-Pyridin-3-Yl-1,7-Naphthyridin-2- Yl]Methanol, PDB code: 5shy was solved by C.Joseph, J.Benz, A.Flohr, P.Schnider, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.93 / 2.30
Space group I 2 3
Cell size a, b, c (Å), α, β, γ (°) 142.08, 142.08, 142.08, 90, 90, 90
R / Rfree (%) 19.3 / 24.9

Other elements in 5shy:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with [8- [(2-Methyl-1,3-Thiazol-4-Yl)Amino]-5-Pyridin-3-Yl-1,7-Naphthyridin-2- Yl]Methanol also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Magnesium (Mg) 1 atom
Potassium (K) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [8- [(2-Methyl-1,3-Thiazol-4-Yl)Amino]-5-Pyridin-3-Yl-1,7-Naphthyridin-2- Yl]Methanol (pdb code 5shy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [8- [(2-Methyl-1,3-Thiazol-4-Yl)Amino]-5-Pyridin-3-Yl-1,7-Naphthyridin-2- Yl]Methanol, PDB code: 5shy:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5shy

Go back to Chlorine Binding Sites List in 5shy
Chlorine binding site 1 out of 3 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [8- [(2-Methyl-1,3-Thiazol-4-Yl)Amino]-5-Pyridin-3-Yl-1,7-Naphthyridin-2- Yl]Methanol


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 [8- [(2-Methyl-1,3-Thiazol-4-Yl)Amino]-5-Pyridin-3-Yl-1,7-Naphthyridin-2- Yl]Methanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl804

b:70.8
occ:1.00
 NZ A:LYS507 2.9 80.3 1.0
N A:GLY607 3.7 53.6 1.0
CA A:GLY607 4.0 51.2 1.0
CB A:ASN609 4.0 55.1 1.0
N A:ASN609 4.1 54.0 1.0
CE A:LYS507 4.2 71.9 1.0
N A:HIS608 4.3 47.4 1.0
C A:GLY607 4.4 54.2 1.0
CA A:ASN609 4.5 53.1 1.0
C A:GLU606 4.8 57.1 1.0
O A:ASN609 4.9 45.9 1.0
O A:LEU605 5.0 53.9 1.0

Chlorine binding site 2 out of 3 in 5shy

Go back to Chlorine Binding Sites List in 5shy
Chlorine binding site 2 out of 3 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [8- [(2-Methyl-1,3-Thiazol-4-Yl)Amino]-5-Pyridin-3-Yl-1,7-Naphthyridin-2- Yl]Methanol


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 [8- [(2-Methyl-1,3-Thiazol-4-Yl)Amino]-5-Pyridin-3-Yl-1,7-Naphthyridin-2- Yl]Methanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl805

b:67.1
occ:1.00
 NH1 A:ARG520 3.3 65.3 1.0
NH1 A:ARG568 3.3 68.8 1.0
O A:HOH955 3.7 49.4 1.0
NH2 A:ARG520 3.9 67.8 1.0
CZ A:ARG520 4.0 65.5 1.0
CD A:ARG568 4.2 64.0 1.0
CZ A:ARG568 4.2 70.6 1.0
NE A:ARG568 4.6 66.6 1.0
CG A:ARG568 4.8 54.2 1.0

Chlorine binding site 3 out of 3 in 5shy

Go back to Chlorine Binding Sites List in 5shy
Chlorine binding site 3 out of 3 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [8- [(2-Methyl-1,3-Thiazol-4-Yl)Amino]-5-Pyridin-3-Yl-1,7-Naphthyridin-2- Yl]Methanol


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 [8- [(2-Methyl-1,3-Thiazol-4-Yl)Amino]-5-Pyridin-3-Yl-1,7-Naphthyridin-2- Yl]Methanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl806

b:68.7
occ:1.00
 CG A:ARG521 3.7 78.5 1.0
N A:ARG521 3.7 46.1 1.0
CB A:ARG520 4.0 47.8 1.0
CA A:ARG520 4.1 47.2 1.0
CB A:ARG521 4.3 65.7 1.0
CG A:ARG520 4.3 54.0 1.0
C A:ARG520 4.4 46.3 1.0
CA A:ARG521 4.6 56.9 1.0
CD A:ARG521 4.6 89.4 1.0
CD A:ARG520 4.7 57.1 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: Fri Jul 26 16:51:19 2024

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