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Chlorine in PDB 5p8z: Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-(4-Thieno[3,2-C]Pyridin-2-Ylbutyl) Benzamide at 1.42A

Enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-(4-Thieno[3,2-C]Pyridin-2-Ylbutyl) Benzamide at 1.42A

All present enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-(4-Thieno[3,2-C]Pyridin-2-Ylbutyl) Benzamide at 1.42A:
2.1.1.6;

Protein crystallography data

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-(4-Thieno[3,2-C]Pyridin-2-Ylbutyl) Benzamide at 1.42A, PDB code: 5p8z 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) 42.52 / 1.42
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.897, 54.136, 81.231, 90.00, 90.00, 90.00
R / Rfree (%) 16.2 / 18.8

Other elements in 5p8z:

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-(4-Thieno[3,2-C]Pyridin-2-Ylbutyl) Benzamide at 1.42A also contains other interesting chemical elements:

Fluorine (F) 1 atom
Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-(4-Thieno[3,2-C]Pyridin-2-Ylbutyl) Benzamide at 1.42A (pdb code 5p8z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-(4-Thieno[3,2-C]Pyridin-2-Ylbutyl) Benzamide at 1.42A, PDB code: 5p8z:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5p8z

Go back to Chlorine Binding Sites List in 5p8z
Chlorine binding site 1 out of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-(4-Thieno[3,2-C]Pyridin-2-Ylbutyl) Benzamide at 1.42A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-(4-Thieno[3,2-C]Pyridin-2-Ylbutyl) Benzamide at 1.42A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:7.7
occ:1.00
 O A:HOH410 3.1 11.2 1.0
O A:HOH465 3.1 7.1 1.0
OG A:SER72 3.2 8.9 0.5
N A:VAL42 3.3 7.8 1.0
N A:SER72 3.4 7.5 1.0
OG A:SER72 3.4 8.3 0.5
CA A:ASN41 3.5 7.4 1.0
CB A:SER72 3.6 8.4 0.5
CB A:SER72 3.7 8.3 0.5
CB A:TYR71 3.7 7.4 1.0
CG2 A:VAL42 3.8 9.6 1.0
C A:ASN41 3.9 7.8 1.0
CB A:ASN41 4.1 7.5 1.0
CA A:SER72 4.1 8.0 0.5
OD2 A:ASP141 4.1 7.5 1.0
CA A:SER72 4.1 8.0 0.5
CD2 A:TYR71 4.2 7.9 1.0
C A:TYR71 4.2 7.6 1.0
O A:ALA67 4.2 7.9 1.0
N A:TYR71 4.2 6.9 1.0
CA A:TYR71 4.3 7.5 1.0
O A:HOH430 4.3 7.1 1.0
CB A:VAL42 4.4 8.6 1.0
O A:HOH459 4.4 10.0 1.0
ND2 A:ASN41 4.4 7.3 1.0
O A:MET40 4.4 8.1 1.0
CG A:TYR71 4.4 7.6 1.0
CA A:VAL42 4.4 8.1 1.0
N A:ASN41 4.7 7.1 1.0
CG A:ASN41 4.8 8.4 1.0
CB A:TYR68 4.9 7.8 1.0

Chlorine binding site 2 out of 2 in 5p8z

Go back to Chlorine Binding Sites List in 5p8z
Chlorine binding site 2 out of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-(4-Thieno[3,2-C]Pyridin-2-Ylbutyl) Benzamide at 1.42A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-(4-Thieno[3,2-C]Pyridin-2-Ylbutyl) Benzamide at 1.42A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:14.8
occ:1.00
 O A:HOH548 2.9 15.0 1.0
O A:HOH623 3.2 25.2 1.0
O A:HOH550 3.3 14.8 1.0
N A:TYR200 3.3 8.5 1.0
N A:ASP44 3.5 9.7 1.0
N A:ALA45 3.5 9.4 1.0
O A:HOH476 3.6 10.3 1.0
CA A:GLU199 4.0 7.9 1.0
CB A:ALA45 4.1 11.5 1.0
CA A:TYR200 4.1 9.3 1.0
CD1 A:TYR200 4.1 10.0 1.0
C A:GLY43 4.1 8.7 1.0
CA A:GLY43 4.1 8.5 1.0
C A:GLU199 4.2 8.5 1.0
CA A:ASP44 4.3 10.1 1.0
C A:ASP44 4.4 9.7 1.0
CE1 A:TYR200 4.4 10.4 1.0
CA A:ALA45 4.4 10.1 1.0
O A:HOH494 4.4 24.5 1.0
CB A:ASP44 4.5 10.8 1.0
O A:LEU198 4.7 8.1 1.0
CB A:GLU199 4.7 8.1 1.0
CG A:TYR200 4.7 9.4 1.0
N A:GLU199 5.0 7.4 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Sat Jul 12 07:07:13 2025

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