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Nickel in PDB 4msh: Crystal Structure of PDE10A2 with Fragment ZT0143 ((2S)-4-Chloro-2,3- Dihydro-1,3-Benzothiazol-2-Amine)

Enzymatic activity of Crystal Structure of PDE10A2 with Fragment ZT0143 ((2S)-4-Chloro-2,3- Dihydro-1,3-Benzothiazol-2-Amine)

All present enzymatic activity of Crystal Structure of PDE10A2 with Fragment ZT0143 ((2S)-4-Chloro-2,3- Dihydro-1,3-Benzothiazol-2-Amine):
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Crystal Structure of PDE10A2 with Fragment ZT0143 ((2S)-4-Chloro-2,3- Dihydro-1,3-Benzothiazol-2-Amine), PDB code: 4msh was solved by V.Sridhar, J.Badger, C.Logan, B.Chie-Leon, V.Nienaber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.69 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.005, 82.068, 156.327, 90.00, 90.00, 90.00
R / Rfree (%) 23.2 / 28.9

Other elements in 4msh:

The structure of Crystal Structure of PDE10A2 with Fragment ZT0143 ((2S)-4-Chloro-2,3- Dihydro-1,3-Benzothiazol-2-Amine) also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Nickel Binding Sites:

The binding sites of Nickel atom in the Crystal Structure of PDE10A2 with Fragment ZT0143 ((2S)-4-Chloro-2,3- Dihydro-1,3-Benzothiazol-2-Amine) (pdb code 4msh). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 4 binding sites of Nickel where determined in the Crystal Structure of PDE10A2 with Fragment ZT0143 ((2S)-4-Chloro-2,3- Dihydro-1,3-Benzothiazol-2-Amine), PDB code: 4msh:
Jump to Nickel binding site number: 1; 2; 3; 4;

Nickel binding site 1 out of 4 in 4msh

Go back to Nickel Binding Sites List in 4msh
Nickel binding site 1 out of 4 in the Crystal Structure of PDE10A2 with Fragment ZT0143 ((2S)-4-Chloro-2,3- Dihydro-1,3-Benzothiazol-2-Amine)


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Crystal Structure of PDE10A2 with Fragment ZT0143 ((2S)-4-Chloro-2,3- Dihydro-1,3-Benzothiazol-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ni901

b:25.9
occ:1.00
 OD2 A:ASP674 2.1 14.2 1.0
NE2 A:HIS563 2.2 16.6 1.0
OD2 A:ASP564 2.2 11.5 1.0
NE2 A:HIS529 2.3 14.6 1.0
CG A:ASP674 3.0 14.2 1.0
CD2 A:HIS563 3.1 16.0 1.0
CE1 A:HIS563 3.2 15.9 1.0
CG A:ASP564 3.2 14.4 1.0
CD2 A:HIS529 3.2 14.5 1.0
OD1 A:ASP674 3.3 16.1 1.0
CE1 A:HIS529 3.3 14.7 1.0
OD1 A:ASP564 3.8 11.5 1.0
NI A:NI902 3.8 63.6 1.0
CD2 A:HIS525 4.1 18.5 1.0
CG A:HIS563 4.3 17.2 1.0
ND1 A:HIS563 4.3 16.6 1.0
CB A:ASP564 4.4 16.8 1.0
CG A:HIS529 4.4 14.0 1.0
CB A:ASP674 4.4 14.5 1.0
ND1 A:HIS529 4.4 14.1 1.0
NE2 A:HIS525 4.6 19.3 1.0
O A:ASP674 4.8 14.3 1.0
CA A:ASP674 4.8 14.2 1.0
CG2 A:VAL533 4.8 11.1 1.0

Nickel binding site 2 out of 4 in 4msh

Go back to Nickel Binding Sites List in 4msh
Nickel binding site 2 out of 4 in the Crystal Structure of PDE10A2 with Fragment ZT0143 ((2S)-4-Chloro-2,3- Dihydro-1,3-Benzothiazol-2-Amine)


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Crystal Structure of PDE10A2 with Fragment ZT0143 ((2S)-4-Chloro-2,3- Dihydro-1,3-Benzothiazol-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ni902

b:63.6
occ:1.00
 OD1 A:ASP564 2.3 11.5 1.0
CG A:ASP564 3.2 14.4 1.0
OD2 A:ASP564 3.6 11.5 1.0
NI A:NI901 3.8 25.9 1.0
NE2 A:HIS595 3.8 17.6 1.0
OE2 A:GLU592 3.9 23.0 1.0
O A:HIS563 4.0 17.1 1.0
CD2 A:HIS595 4.0 19.2 1.0
OG1 A:THR633 4.1 16.4 1.0
CD2 A:HIS563 4.1 16.0 1.0
CB A:ASP564 4.5 16.8 1.0
NE2 A:HIS563 4.5 16.6 1.0
CD2 A:HIS567 4.6 23.1 1.0
CG A:GLU592 4.6 22.0 1.0
CA A:ASP564 4.6 17.2 1.0
OD1 A:ASP674 4.6 16.1 1.0
CB A:THR633 4.7 16.1 1.0
CD A:GLU592 4.7 22.7 1.0
NE2 A:HIS567 4.8 22.9 1.0
CD2 A:HIS525 4.8 18.5 1.0
C A:HIS563 4.8 17.3 1.0
O A:THR633 4.9 16.1 1.0
CE1 A:HIS595 4.9 18.0 1.0

Nickel binding site 3 out of 4 in 4msh

Go back to Nickel Binding Sites List in 4msh
Nickel binding site 3 out of 4 in the Crystal Structure of PDE10A2 with Fragment ZT0143 ((2S)-4-Chloro-2,3- Dihydro-1,3-Benzothiazol-2-Amine)


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 3 of Crystal Structure of PDE10A2 with Fragment ZT0143 ((2S)-4-Chloro-2,3- Dihydro-1,3-Benzothiazol-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ni901

b:29.7
occ:1.00
 OD2 B:ASP564 2.2 23.9 1.0
NE2 B:HIS563 2.2 18.4 1.0
NE2 B:HIS529 2.3 22.2 1.0
OD1 B:ASP674 2.4 16.2 1.0
CD2 B:HIS563 3.1 18.6 1.0
CE1 B:HIS529 3.2 22.4 1.0
CE1 B:HIS563 3.2 18.6 1.0
CG B:ASP564 3.3 23.8 1.0
CD2 B:HIS529 3.3 22.3 1.0
CG B:ASP674 3.4 16.0 1.0
OD2 B:ASP674 3.7 17.3 1.0
NI B:NI902 3.8 69.5 1.0
OD1 B:ASP564 3.8 23.3 1.0
CG B:HIS563 4.3 19.8 1.0
ND1 B:HIS563 4.3 18.2 1.0
ND1 B:HIS529 4.3 22.2 1.0
CG B:HIS529 4.4 22.0 1.0
CB B:ASP564 4.5 23.6 1.0
CB B:ASP674 4.7 16.0 1.0
CG2 B:VAL533 4.9 13.8 1.0
O B:ASP674 5.0 14.6 1.0

Nickel binding site 4 out of 4 in 4msh

Go back to Nickel Binding Sites List in 4msh
Nickel binding site 4 out of 4 in the Crystal Structure of PDE10A2 with Fragment ZT0143 ((2S)-4-Chloro-2,3- Dihydro-1,3-Benzothiazol-2-Amine)


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 4 of Crystal Structure of PDE10A2 with Fragment ZT0143 ((2S)-4-Chloro-2,3- Dihydro-1,3-Benzothiazol-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ni902

b:69.5
occ:1.00
 OD1 B:ASP564 2.3 23.3 1.0
CG B:ASP564 3.3 23.8 1.0
OD2 B:ASP564 3.5 23.9 1.0
OE2 B:GLU592 3.7 38.3 1.0
NI B:NI901 3.8 29.7 1.0
CD2 B:HIS563 4.0 18.6 1.0
OG1 B:THR633 4.0 21.0 1.0
NE2 B:HIS595 4.1 30.4 1.0
O B:HIS563 4.2 22.2 1.0
CD2 B:HIS595 4.3 30.9 1.0
NE2 B:HIS563 4.3 18.4 1.0
CD2 B:HIS567 4.4 41.5 1.0
CB B:THR633 4.5 21.1 1.0
NE2 B:HIS567 4.5 41.5 1.0
O B:THR633 4.5 21.6 1.0
CB B:ASP564 4.6 23.6 1.0
CD B:GLU592 4.8 39.0 1.0
CA B:ASP564 4.8 24.3 1.0
OD2 B:ASP674 4.8 17.3 1.0
C B:HIS563 5.0 22.2 1.0

Reference:

M.I.Recht, V.Sridhar, J.Badger, P.Y.Bounaud, C.Logan, B.Chie-Leon, V.Nienaber, F.E.Torres. Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening By Nanocalorimetry and X-Ray Crystallography. J Biomol Screen V. 19 497 2014.
ISSN: ISSN 1087-0571
PubMed: 24375910
DOI: 10.1177/1087057113516493
Page generated: Wed Oct 9 18:32:28 2024

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