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Chlorine in PDB 5lr6: Crystal Structure of Comt in Complex with [3-(2,4-Dimethyl-1,3- Thiazol-5-Yl)-1H-Pyrazol-5-Yl]-(4-Phenylpiperazin-1-Yl)Methanone

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

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

Protein crystallography data

The structure of Crystal Structure of Comt in Complex with [3-(2,4-Dimethyl-1,3- Thiazol-5-Yl)-1H-Pyrazol-5-Yl]-(4-Phenylpiperazin-1-Yl)Methanone, PDB code: 5lr6 was solved by A.Ehler, C.Lerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.94 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 70.983, 103.621, 78.409, 90.00, 90.06, 90.00
R / Rfree (%) 19.6 / 22.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Comt in Complex with [3-(2,4-Dimethyl-1,3- Thiazol-5-Yl)-1H-Pyrazol-5-Yl]-(4-Phenylpiperazin-1-Yl)Methanone (pdb code 5lr6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Comt in Complex with [3-(2,4-Dimethyl-1,3- Thiazol-5-Yl)-1H-Pyrazol-5-Yl]-(4-Phenylpiperazin-1-Yl)Methanone, PDB code: 5lr6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5lr6

Go back to Chlorine Binding Sites List in 5lr6
Chlorine binding site 1 out of 4 in the Crystal Structure of Comt in Complex with [3-(2,4-Dimethyl-1,3- Thiazol-5-Yl)-1H-Pyrazol-5-Yl]-(4-Phenylpiperazin-1-Yl)Methanone


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 [3-(2,4-Dimethyl-1,3- Thiazol-5-Yl)-1H-Pyrazol-5-Yl]-(4-Phenylpiperazin-1-Yl)Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:49.8
occ:1.00
 NE2 A:GLN120 3.9 33.5 1.0
NH2 A:ARG146 4.2 35.1 1.0
CZ3 A:TRP143 4.3 23.4 1.0
NH1 A:ARG146 4.5 44.4 1.0
CB A:ALA118 4.6 29.3 1.0
CD A:GLN120 4.8 32.8 1.0
OE1 A:GLN120 4.8 31.8 1.0
CZ A:ARG146 4.8 40.3 1.0
CH2 A:TRP143 4.9 23.8 1.0
CD1 A:ILE91 4.9 24.4 1.0

Chlorine binding site 2 out of 4 in 5lr6

Go back to Chlorine Binding Sites List in 5lr6
Chlorine binding site 2 out of 4 in the Crystal Structure of Comt in Complex with [3-(2,4-Dimethyl-1,3- Thiazol-5-Yl)-1H-Pyrazol-5-Yl]-(4-Phenylpiperazin-1-Yl)Methanone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Comt in Complex with [3-(2,4-Dimethyl-1,3- Thiazol-5-Yl)-1H-Pyrazol-5-Yl]-(4-Phenylpiperazin-1-Yl)Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:45.2
occ:1.00
 O B:HOH447 3.8 38.1 1.0
NE2 B:GLN120 4.1 29.2 1.0
CZ3 B:TRP143 4.3 25.5 1.0
CD1 B:ILE91 4.4 25.4 1.0
CB B:ALA118 4.4 38.5 1.0
CH2 B:TRP143 4.5 25.7 1.0
NH2 B:ARG146 4.8 26.4 1.0

Chlorine binding site 3 out of 4 in 5lr6

Go back to Chlorine Binding Sites List in 5lr6
Chlorine binding site 3 out of 4 in the Crystal Structure of Comt in Complex with [3-(2,4-Dimethyl-1,3- Thiazol-5-Yl)-1H-Pyrazol-5-Yl]-(4-Phenylpiperazin-1-Yl)Methanone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Comt in Complex with [3-(2,4-Dimethyl-1,3- Thiazol-5-Yl)-1H-Pyrazol-5-Yl]-(4-Phenylpiperazin-1-Yl)Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl503

b:51.5
occ:1.00
 NE2 C:GLN120 3.6 31.9 1.0
NH2 C:ARG146 3.8 35.7 1.0
O A:HOH441 3.9 34.3 1.0
CZ3 C:TRP143 4.0 26.3 1.0
NH1 C:ARG146 4.2 38.5 1.0
OE1 C:GLN120 4.3 31.0 1.0
CB C:ALA118 4.4 32.5 1.0
CD C:GLN120 4.4 31.6 1.0
O C:HOH660 4.5 30.3 1.0
CZ C:ARG146 4.5 37.1 1.0
C21 C:731502 4.5 4.6 1.0
CH2 C:TRP143 4.6 26.6 1.0
CD1 C:ILE91 4.7 25.9 1.0
CE3 C:TRP143 4.9 25.6 1.0

Chlorine binding site 4 out of 4 in 5lr6

Go back to Chlorine Binding Sites List in 5lr6
Chlorine binding site 4 out of 4 in the Crystal Structure of Comt in Complex with [3-(2,4-Dimethyl-1,3- Thiazol-5-Yl)-1H-Pyrazol-5-Yl]-(4-Phenylpiperazin-1-Yl)Methanone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Comt in Complex with [3-(2,4-Dimethyl-1,3- Thiazol-5-Yl)-1H-Pyrazol-5-Yl]-(4-Phenylpiperazin-1-Yl)Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl303

b:41.9
occ:1.00
 CZ3 D:TRP143 4.0 25.3 1.0
CD1 D:ILE91 4.0 24.8 1.0
CH2 D:TRP143 4.1 25.5 1.0
NE2 D:GLN120 4.2 31.5 1.0
CB D:ALA118 4.4 25.2 1.0
NH2 D:ARG146 4.8 32.4 1.0
NH1 D:ARG146 4.9 26.7 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of Comt in Complex with [3-(2,4-Dimethyl-1,3-Thiazol-5-Yl) -1H-Pyrazol-5-Yl]-(4-Phenylpiperazin-1-Yl)Methanone To Be Published.
Page generated: Sat Dec 12 12:03:57 2020

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