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

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

All present enzymatic activity of Crystal Structure of Comt in Complex with 2-[(3-Chlorophenoxy)Methyl]- 4-Methyl-5-(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-[(3-Chlorophenoxy)Methyl]- 4-Methyl-5-(1H-Pyrazol-5-Yl)-1,3-Thiazole, PDB code: 5lqn 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) 47.65 / 1.72
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 47.186, 59.945, 78.546, 90.00, 90.00, 90.00
R / Rfree (%) 19.6 / 24.3

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 1 in 5lqn

Go back to Chlorine Binding Sites List in 5lqn
Chlorine binding site 1 out of 1 in the Crystal Structure of Comt in Complex with 2-[(3-Chlorophenoxy)Methyl]- 4-Methyl-5-(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-[(3-Chlorophenoxy)Methyl]- 4-Methyl-5-(1H-Pyrazol-5-Yl)-1,3-Thiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:80.0
occ:1.00
 CL1 A:72O301 0.0 80.0 1.0
C15 A:72O301 1.7 70.8 1.0
C11 A:72O301 2.6 80.0 1.0
C20 A:72O301 2.7 80.0 1.0
CD A:ARG146 3.7 34.3 1.0
NE A:ARG146 3.8 33.1 1.0
C14 A:72O301 3.9 80.0 1.0
C18 A:72O301 4.0 79.0 1.0
CZ A:ARG146 4.0 38.1 1.0
NH1 A:ARG146 4.1 40.1 1.0
CZ3 A:TRP143 4.2 44.6 1.0
O A:HOH401 4.3 50.4 1.0
CE3 A:TRP143 4.4 44.5 1.0
C19 A:72O301 4.4 80.0 1.0
CG A:ARG146 4.5 33.6 1.0
NH2 A:ARG146 4.8 35.8 1.0
O A:HOH434 4.9 36.0 1.0
O13 A:72O301 4.9 74.5 1.0
OD2 A:ASP145 4.9 52.1 0.5
OE1 A:GLN120 4.9 36.7 1.0
NE2 A:GLN120 5.0 40.1 1.0
C12 A:72O301 5.0 35.3 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of Comt in Complex with 2-[(3-Chlorophenoxy)Methyl]-4-Methyl-5-(1H-Pyrazol-5-Yl)-1, 3-Thiazole To Be Published.
Page generated: Fri Jul 26 12:06:30 2024

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