Chlorine 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 / R_free (%)*	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:

Nickel

(Ni)

4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of PDE10A2 with Fragment ZT0143 ((2S)-4-Chloro-2,3- Dihydro-1,3-Benzothiazol-2-Amine), PDB code: 4msh:

Chlorine binding site 1 out of 1 in 4msh

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Chlorine Binding Sites List in 4msh

Chlorine binding site 1 out of 1 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 Chlorine with other atoms in the Cl 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:Cl900 b:42.5 occ:1.00	CL1	A:2D0900	0.0	42.5	1.0
	C3	A:2D0900	1.7	41.9	1.0
	C1	A:2D0900	2.7	41.6	1.0
	C5	A:2D0900	2.8	42.0	1.0
	N7	A:2D0900	3.0	41.5	1.0
	NE2	A:GLN726	3.2	20.2	1.0
	SD	A:MET713	3.7	23.8	1.0
	OH	A:TYR693	3.9	20.0	1.0
	CG	A:PHE729	3.9	18.7	1.0
	CB	A:PHE729	4.0	18.6	1.0
	C2	A:2D0900	4.0	41.4	1.0
	C6	A:2D0900	4.1	41.8	1.0
	CD1	A:PHE729	4.1	18.9	1.0
	C8	A:2D0900	4.3	40.7	1.0
	CE2	A:PHE696	4.4	26.3	1.0
	CD	A:GLN726	4.5	19.1	1.0
	CD2	A:PHE729	4.5	19.1	1.0
	CG	A:MET713	4.5	25.0	1.0
	CZ	A:TYR693	4.6	20.7	1.0
	C4	A:2D0900	4.6	41.5	1.0
	CE1	A:PHE729	4.8	19.1	1.0
	O	A:GLY725	4.8	15.9	1.0
	CE1	A:TYR693	5.0	21.7	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: Sun Jul 21 20:10:44 2024

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