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

Nickel in PDB 4mse: Crystal Structure of PDE10A2 with Fragment ZT1597 (2-({[(2S)-2-Methyl- 2,3-Dihydro-1,3-Benzothiazol-5-Yl]Oxy}Methyl)Quinoline)

Enzymatic activity of Crystal Structure of PDE10A2 with Fragment ZT1597 (2-({[(2S)-2-Methyl- 2,3-Dihydro-1,3-Benzothiazol-5-Yl]Oxy}Methyl)Quinoline)

All present enzymatic activity of Crystal Structure of PDE10A2 with Fragment ZT1597 (2-({[(2S)-2-Methyl- 2,3-Dihydro-1,3-Benzothiazol-5-Yl]Oxy}Methyl)Quinoline):
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Crystal Structure of PDE10A2 with Fragment ZT1597 (2-({[(2S)-2-Methyl- 2,3-Dihydro-1,3-Benzothiazol-5-Yl]Oxy}Methyl)Quinoline), PDB code: 4mse 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) 48.20 / 2.81
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.652, 81.819, 156.850, 90.00, 90.00, 90.00
R / Rfree (%) 27.1 / 34.3

Nickel Binding Sites:

The binding sites of Nickel atom in the Crystal Structure of PDE10A2 with Fragment ZT1597 (2-({[(2S)-2-Methyl- 2,3-Dihydro-1,3-Benzothiazol-5-Yl]Oxy}Methyl)Quinoline) (pdb code 4mse). 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 ZT1597 (2-({[(2S)-2-Methyl- 2,3-Dihydro-1,3-Benzothiazol-5-Yl]Oxy}Methyl)Quinoline), PDB code: 4mse:
Jump to Nickel binding site number: 1; 2; 3; 4;

Nickel binding site 1 out of 4 in 4mse

Go back to Nickel Binding Sites List in 4mse
Nickel binding site 1 out of 4 in the Crystal Structure of PDE10A2 with Fragment ZT1597 (2-({[(2S)-2-Methyl- 2,3-Dihydro-1,3-Benzothiazol-5-Yl]Oxy}Methyl)Quinoline)


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 ZT1597 (2-({[(2S)-2-Methyl- 2,3-Dihydro-1,3-Benzothiazol-5-Yl]Oxy}Methyl)Quinoline) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ni901

b:72.0
occ:1.00
 NE2 A:HIS563 2.0 73.1 1.0
OD2 A:ASP564 2.1 75.1 1.0
OD2 A:ASP674 2.2 65.3 1.0
NE2 A:HIS529 2.3 59.5 1.0
CD2 A:HIS563 2.8 73.9 1.0
CG A:ASP674 2.9 64.6 1.0
CG A:ASP564 3.0 74.5 1.0
OD1 A:ASP674 3.1 64.4 1.0
CD2 A:HIS529 3.1 61.2 1.0
CE1 A:HIS563 3.1 73.4 1.0
CE1 A:HIS529 3.4 60.8 1.0
OD1 A:ASP564 3.6 72.7 1.0
NI A:NI902 3.6 0.1 1.0
CG A:HIS563 4.0 74.1 1.0
CD2 A:HIS525 4.1 61.9 1.0
ND1 A:HIS563 4.1 73.5 1.0
CB A:ASP564 4.2 75.4 1.0
CG A:HIS529 4.3 61.8 1.0
CB A:ASP674 4.3 65.1 1.0
ND1 A:HIS529 4.4 61.2 1.0
NE2 A:HIS525 4.5 62.6 1.0
O A:ASP674 4.7 64.8 1.0
CA A:ASP674 4.9 64.9 1.0
CG2 A:VAL533 5.0 64.6 1.0

Nickel binding site 2 out of 4 in 4mse

Go back to Nickel Binding Sites List in 4mse
Nickel binding site 2 out of 4 in the Crystal Structure of PDE10A2 with Fragment ZT1597 (2-({[(2S)-2-Methyl- 2,3-Dihydro-1,3-Benzothiazol-5-Yl]Oxy}Methyl)Quinoline)


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 ZT1597 (2-({[(2S)-2-Methyl- 2,3-Dihydro-1,3-Benzothiazol-5-Yl]Oxy}Methyl)Quinoline) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ni902

b:0.1
occ:1.00
 OD1 A:ASP564 2.3 72.7 1.0
CG A:ASP564 3.2 74.5 1.0
OD2 A:ASP564 3.3 75.1 1.0
NI A:NI901 3.6 72.0 1.0
OE2 A:GLU592 4.2 80.7 1.0
CD2 A:HIS525 4.2 61.9 1.0
CD2 A:HIS563 4.3 73.9 1.0
OD1 A:ASP674 4.3 64.4 1.0
NE2 A:HIS525 4.3 62.6 1.0
NE2 A:HIS595 4.5 83.8 1.0
O A:THR633 4.6 59.9 1.0
NE2 A:HIS563 4.6 73.1 1.0
CB A:ASP564 4.6 75.4 1.0
O A:HIS563 4.6 75.0 1.0
CD2 A:HIS595 4.7 84.6 1.0
CD2 A:HIS567 4.8 78.5 1.0
OG1 A:THR633 4.8 59.3 1.0
CB A:THR633 4.9 59.7 1.0
NE2 A:HIS567 5.0 78.8 1.0

Nickel binding site 3 out of 4 in 4mse

Go back to Nickel Binding Sites List in 4mse
Nickel binding site 3 out of 4 in the Crystal Structure of PDE10A2 with Fragment ZT1597 (2-({[(2S)-2-Methyl- 2,3-Dihydro-1,3-Benzothiazol-5-Yl]Oxy}Methyl)Quinoline)


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 ZT1597 (2-({[(2S)-2-Methyl- 2,3-Dihydro-1,3-Benzothiazol-5-Yl]Oxy}Methyl)Quinoline) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ni901

b:73.7
occ:1.00
 OD1 B:ASP674 2.1 64.0 1.0
NE2 B:HIS529 2.2 66.8 1.0
OD2 B:ASP564 2.2 82.3 1.0
NE2 B:HIS563 2.3 77.9 1.0
CG B:ASP674 3.0 64.0 1.0
CD2 B:HIS563 3.1 78.6 1.0
CE1 B:HIS529 3.2 67.8 1.0
CD2 B:HIS529 3.2 68.5 1.0
CG B:ASP564 3.2 83.3 1.0
OD2 B:ASP674 3.2 65.4 1.0
CE1 B:HIS563 3.4 77.6 1.0
NI B:NI902 3.5 0.1 1.0
OD1 B:ASP564 3.6 82.2 1.0
CG B:HIS563 4.3 79.5 1.0
ND1 B:HIS529 4.3 68.7 1.0
CG B:HIS529 4.3 69.8 1.0
ND1 B:HIS563 4.4 77.8 1.0
CB B:ASP674 4.5 62.8 1.0
CB B:ASP564 4.5 84.0 1.0
CD2 B:HIS525 4.6 91.0 1.0
CA B:ASP674 4.9 62.6 1.0
CG2 B:VAL533 4.9 67.8 1.0

Nickel binding site 4 out of 4 in 4mse

Go back to Nickel Binding Sites List in 4mse
Nickel binding site 4 out of 4 in the Crystal Structure of PDE10A2 with Fragment ZT1597 (2-({[(2S)-2-Methyl- 2,3-Dihydro-1,3-Benzothiazol-5-Yl]Oxy}Methyl)Quinoline)


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 ZT1597 (2-({[(2S)-2-Methyl- 2,3-Dihydro-1,3-Benzothiazol-5-Yl]Oxy}Methyl)Quinoline) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ni902

b:0.1
occ:1.00
 OD1 B:ASP564 2.0 82.2 1.0
CG B:ASP564 3.0 83.3 1.0
OD2 B:ASP564 3.3 82.3 1.0
NI B:NI901 3.5 73.7 1.0
OE2 B:GLU592 3.8 0.5 1.0
NE2 B:HIS595 4.0 1.0 1.0
CD2 B:HIS567 4.1 96.8 1.0
NE2 B:HIS567 4.1 97.1 1.0
CD2 B:HIS563 4.2 78.6 1.0
O B:HIS563 4.3 82.4 1.0
CD2 B:HIS595 4.3 0.4 1.0
CB B:ASP564 4.4 84.0 1.0
CD2 B:HIS525 4.4 91.0 1.0
OG1 B:THR633 4.5 80.5 1.0
NE2 B:HIS563 4.5 77.9 1.0
O B:THR633 4.6 80.0 1.0
CA B:ASP564 4.6 84.6 1.0
CD B:GLU592 4.9 0.5 1.0
CB B:THR633 4.9 80.0 1.0
CE1 B:HIS595 4.9 0.1 1.0
C B:HIS563 5.0 82.6 1.0
OD2 B:ASP674 5.0 65.4 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 18:30:40 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy