Atomistry » Nickel » PDB 4lto-4ofl » 4msh
Atomistry »
  Nickel »
    PDB 4lto-4ofl »
      4msh »

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

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