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Chlorine in PDB 5p9r: Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One

Enzymatic activity of Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One

All present enzymatic activity of Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One:
2.1.1.6;

Protein crystallography data

The structure of Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One, PDB code: 5p9r was solved by A.Ehler, R.Jakob-Roetne, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.13 / 1.70
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 90.267, 159.965, 67.750, 90.00, 90.00, 90.00
R / Rfree (%) 22.4 / 25.4

Other elements in 5p9r:

The structure of Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Magnesium (Mg) 2 atoms
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One (pdb code 5p9r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One, PDB code: 5p9r:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5p9r

Go back to Chlorine Binding Sites List in 5p9r
Chlorine binding site 1 out of 3 in the Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:14.0
occ:1.00
 CL8 A:7JJ303 0.0 14.0 1.0
C4 A:7JJ303 1.7 12.2 1.0
C7 A:7JJ303 2.7 10.2 1.0
C2 A:7JJ303 2.7 7.6 1.0
O20 A:7JJ303 2.9 12.1 1.0
C13 A:7JJ303 3.1 6.9 1.0
C9 A:7JJ303 3.1 8.2 1.0
C19 A:7JJ303 3.2 9.2 1.0
CB B:TRP38 3.6 11.0 1.0
O A:HOH428 3.6 12.5 1.0
O A:HOH505 3.8 24.0 1.0
CG A:PRO174 3.9 12.3 1.0
C5 A:7JJ303 4.0 8.3 1.0
C1 A:7JJ303 4.0 8.7 1.0
CE A:MET40 4.1 16.6 1.0
C12 A:7JJ303 4.1 10.9 1.0
C10 A:7JJ303 4.2 11.3 1.0
CG B:TRP38 4.3 9.5 1.0
CE B:MET201 4.3 20.2 1.0
O A:HOH484 4.4 11.8 1.0
C3 A:7JJ303 4.5 8.5 1.0
N18 A:7JJ303 4.6 8.4 1.0
CZ3 A:TRP143 4.6 14.0 1.0
SD A:MET40 4.6 13.2 1.0
CD A:PRO174 4.7 12.9 1.0
N B:TRP38 4.8 10.2 1.0
CA B:TRP38 4.9 6.5 1.0
CD2 B:TRP38 4.9 13.0 1.0
CD1 B:TRP38 5.0 7.8 1.0

Chlorine binding site 2 out of 3 in 5p9r

Go back to Chlorine Binding Sites List in 5p9r
Chlorine binding site 2 out of 3 in the Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:13.4
occ:1.00
 CL8 B:7JJ303 0.0 13.4 1.0
C4 B:7JJ303 1.7 9.7 1.0
C2 B:7JJ303 2.7 8.8 1.0
C7 B:7JJ303 2.7 5.8 1.0
O20 B:7JJ303 2.8 11.4 1.0
C19 B:7JJ303 3.1 11.4 1.0
C13 B:7JJ303 3.1 7.4 1.0
C9 B:7JJ303 3.3 13.3 1.0
O B:HOH415 3.5 15.3 1.0
CB A:TRP38 3.6 11.8 1.0
CE B:MET40 3.7 13.3 1.0
CG B:PRO174 3.9 9.1 1.0
C5 B:7JJ303 4.0 7.7 1.0
C1 B:7JJ303 4.0 10.6 1.0
C12 B:7JJ303 4.2 12.0 1.0
O B:HOH484 4.3 16.4 1.0
CG A:TRP38 4.3 7.6 1.0
CE A:MET201 4.4 18.2 1.0
C10 B:7JJ303 4.4 11.0 1.0
C3 B:7JJ303 4.5 7.2 1.0
N18 B:7JJ303 4.5 11.0 1.0
CZ3 B:TRP143 4.5 14.4 1.0
SD B:MET40 4.6 16.8 1.0
CD B:PRO174 4.7 14.6 1.0
CA A:TRP38 4.9 7.1 1.0
N A:TRP38 4.9 8.8 1.0

Chlorine binding site 3 out of 3 in 5p9r

Go back to Chlorine Binding Sites List in 5p9r
Chlorine binding site 3 out of 3 in the Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl304

b:40.8
occ:1.00
 NH1 B:ARG85 3.3 18.6 1.0
N B:GLY83 3.5 21.3 1.0
NZ B:LYS111 3.7 30.9 1.0
NH2 B:ARG85 3.9 21.7 1.0
CZ B:ARG85 4.1 21.3 1.0
CA B:GLY83 4.3 28.2 1.0
CA B:PRO82 4.4 25.3 1.0
CE B:LYS111 4.4 34.9 1.0
C B:PRO82 4.5 30.3 1.0
CG B:LYS111 4.8 20.5 1.0

Reference:

C.Lerner, R.Jakob-Roetne, K.Groebke-Zbinden, B.Buettelmann, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Sat Dec 12 12:14:46 2020

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