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Chlorine in PDB 5p92: Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-(4-Thieno[2,3-C]Pyridin-2-Ylbutyl) Benzamide at 1.61A

Enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-(4-Thieno[2,3-C]Pyridin-2-Ylbutyl) Benzamide at 1.61A

All present enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-(4-Thieno[2,3-C]Pyridin-2-Ylbutyl) Benzamide at 1.61A:
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[2,3-C]Pyridin-2-Ylbutyl) Benzamide at 1.61A, PDB code: 5p92 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) 45.07 / 1.61
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.929, 54.207, 81.134, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 20.6

Other elements in 5p92:

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-(4-Thieno[2,3-C]Pyridin-2-Ylbutyl) Benzamide at 1.61A 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[2,3-C]Pyridin-2-Ylbutyl) Benzamide at 1.61A (pdb code 5p92). 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[2,3-C]Pyridin-2-Ylbutyl) Benzamide at 1.61A, PDB code: 5p92:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5p92

Go back to Chlorine Binding Sites List in 5p92
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[2,3-C]Pyridin-2-Ylbutyl) Benzamide at 1.61A


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[2,3-C]Pyridin-2-Ylbutyl) Benzamide at 1.61A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:10.3
occ:1.00
 OG A:SER72 3.1 11.0 0.5
O A:HOH461 3.1 12.4 1.0
O A:HOH444 3.2 9.9 1.0
N A:VAL42 3.3 10.0 1.0
N A:SER72 3.4 10.0 1.0
OG A:SER72 3.5 10.3 0.5
CA A:ASN41 3.6 9.8 1.0
CB A:TYR71 3.7 10.4 1.0
CB A:SER72 3.7 10.7 0.5
CB A:SER72 3.8 10.6 0.5
CG2 A:VAL42 3.8 10.3 0.5
C A:ASN41 3.9 10.2 1.0
OD2 A:ASP141 4.0 9.9 1.0
CA A:SER72 4.1 10.4 0.5
CB A:ASN41 4.1 10.0 1.0
CA A:SER72 4.1 10.4 0.5
CD1 A:TYR71 4.2 10.2 1.0
O A:ALA67 4.2 10.1 1.0
O A:HOH425 4.2 9.2 1.0
C A:TYR71 4.2 10.2 1.0
CA A:TYR71 4.3 10.1 1.0
N A:TYR71 4.3 9.4 1.0
ND2 A:ASN41 4.3 10.0 1.0
CB A:VAL42 4.4 10.5 0.5
O A:MET40 4.4 10.3 1.0
CB A:VAL42 4.4 10.5 0.5
CG A:TYR71 4.4 10.0 1.0
CA A:VAL42 4.4 10.5 0.5
CA A:VAL42 4.4 10.5 0.5
O A:HOH451 4.6 12.5 1.0
CG1 A:VAL42 4.7 10.9 0.5
N A:ASN41 4.7 10.2 1.0
CG A:ASN41 4.8 11.1 1.0
CB A:TYR68 4.9 10.7 1.0

Chlorine binding site 2 out of 2 in 5p92

Go back to Chlorine Binding Sites List in 5p92
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[2,3-C]Pyridin-2-Ylbutyl) Benzamide at 1.61A


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[2,3-C]Pyridin-2-Ylbutyl) Benzamide at 1.61A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:17.3
occ:1.00
 O A:HOH538 3.0 18.2 1.0
O A:HOH595 3.1 23.2 1.0
O A:HOH540 3.3 15.5 1.0
N A:TYR200 3.3 11.7 1.0
N A:ASP44 3.5 11.7 1.0
N A:ALA45 3.5 12.1 1.0
O A:HOH480 3.5 12.1 1.0
CA A:GLU199 4.0 10.7 1.0
CB A:ALA45 4.0 12.8 1.0
CD1 A:TYR200 4.1 13.3 1.0
C A:GLY43 4.1 11.4 1.0
CA A:TYR200 4.1 13.0 1.0
CA A:GLY43 4.1 11.0 1.0
C A:GLU199 4.2 11.7 1.0
CA A:ASP44 4.2 12.6 1.0
C A:ASP44 4.4 12.1 1.0
CA A:ALA45 4.4 12.1 1.0
O A:HOH512 4.4 27.5 1.0
CE1 A:TYR200 4.4 13.3 1.0
CB A:ASP44 4.4 14.0 1.0
CB A:GLU199 4.7 10.5 1.0
CG A:TYR200 4.7 12.2 1.0
O A:LEU198 4.8 10.8 1.0
N A:GLU199 5.0 10.2 1.0
O A:HOH617 5.0 20.8 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Sat Dec 12 12:14:36 2020

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