Chlorine in PDB 5k0e: Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole

Enzymatic activity of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole

All present enzymatic activity of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole:
2.1.1.6;

Protein crystallography data

The structure of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole, PDB code: 5k0e was solved by A.Ehler, R.M.Rodriguez-Sarmiento, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	42.67 / 2.30
*Space group*	C 2 2 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	77.793, 108.307, 69.302, 90.00, 90.00, 90.00
*R / R_free (%)*	19.2 / 25.5

Other elements in 5k0e:

The structure of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole also contains other interesting chemical elements:

Sodium

(Na)

1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole (pdb code 5k0e). 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 Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole, PDB code: 5k0e:

Chlorine binding site 1 out of 1 in 5k0e

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Chlorine Binding Sites List in 5k0e

Chlorine binding site 1 out of 1 in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole

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 Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl303 b:58.6 occ:1.00	N	A:CYS69	3.1	38.3	1.0
	N	A:TYR71	3.2	30.4	1.0
	CB	A:CYS69	3.3	38.6	1.0
	N	A:GLY70	3.3	39.4	1.0
	CE	A:MET40	3.3	60.1	1.0
	CA	A:CYS69	3.5	40.2	1.0
	CB	A:TYR71	3.5	30.0	1.0
	CD2	A:TYR68	3.7	42.8	1.0
	C	A:CYS69	3.7	39.7	1.0
	O	A:ALA67	3.7	38.6	1.0
	CB	A:TYR68	3.8	28.2	1.0
	CA	A:TYR71	4.0	35.4	1.0
	CG	A:TYR68	4.2	32.7	1.0
	C	A:TYR68	4.2	44.2	1.0
	C	A:GLY70	4.2	34.4	1.0
	CA	A:GLY70	4.3	34.7	1.0
	SD	A:MET40	4.5	0.1	1.0
	SG	A:CYS69	4.5	53.8	1.0
	CA	A:TYR68	4.6	35.6	1.0
	CE2	A:TYR68	4.7	40.4	1.0
	N	A:SER72	4.7	48.6	1.0
	O	A:HOH412	4.7	46.0	1.0
	O	A:CYS69	4.7	45.4	1.0
	C	A:ALA67	4.8	40.2	1.0
	CG	A:TYR71	4.9	52.2	1.0
	C	A:TYR71	4.9	46.7	1.0

Reference:

A.Ehler, R.M.Rodriguez-Sarmiento, M.G.Rudolph. Crystal Structure of Comt To Be Published.

Page generated: Fri Jul 26 10:22:03 2024

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