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Chlorine in PDB 5p93: Humanized Rat Catechol O-Methyltransferase in Complex with Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A

Enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A

All present enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A:
2.1.1.6;

Protein crystallography data

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A, PDB code: 5p93 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) 44.88 / 1.24
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.939, 53.909, 80.984, 90.00, 90.00, 90.00
R / Rfree (%) 11.4 / 13.5

Other elements in 5p93:

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A 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 Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A (pdb code 5p93). 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 Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A, PDB code: 5p93:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5p93

Go back to Chlorine Binding Sites List in 5p93
Chlorine binding site 1 out of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A


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 Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:9.5
occ:1.00
 O A:HOH451 3.1 9.2 1.0
O A:HOH412 3.1 14.7 1.0
OG A:SER72 3.2 12.4 0.5
N A:VAL42 3.3 8.2 1.0
N A:SER72 3.4 8.0 1.0
OG A:SER72 3.5 12.5 0.5
CA A:ASN41 3.6 7.6 1.0
CB A:SER72 3.6 10.4 0.5
CB A:SER72 3.6 10.4 0.5
CB A:TYR71 3.7 7.5 1.0
CG2 A:VAL42 3.9 8.7 0.5
C A:ASN41 3.9 7.5 1.0
CA A:SER72 4.1 8.7 0.5
CA A:SER72 4.1 8.7 0.5
CB A:ASN41 4.1 8.7 1.0
OD2 A:ASP141 4.1 8.6 1.0
O A:ALA67 4.2 8.9 1.0
N A:TYR71 4.2 7.8 1.0
CD2 A:TYR71 4.2 8.1 1.0
C A:TYR71 4.2 7.7 1.0
CA A:TYR71 4.2 7.6 1.0
O A:HOH426 4.2 7.9 1.0
O A:HOH463 4.3 13.5 1.0
CB A:VAL42 4.3 9.3 0.5
ND2 A:ASN41 4.4 8.9 1.0
CG A:TYR71 4.4 7.7 1.0
O A:MET40 4.4 9.0 1.0
CB A:VAL42 4.4 9.9 0.5
CA A:VAL42 4.4 8.9 0.5
CA A:VAL42 4.5 8.8 0.5
CG1 A:VAL42 4.6 11.1 0.5
N A:ASN41 4.8 7.8 1.0
CG A:ASN41 4.8 9.3 1.0
CB A:TYR68 4.9 8.9 1.0

Chlorine binding site 2 out of 2 in 5p93

Go back to Chlorine Binding Sites List in 5p93
Chlorine binding site 2 out of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A


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 Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:21.9
occ:1.00
 O A:HOH531 2.9 23.0 1.0
N A:TYR200 3.3 8.8 1.0
O A:HOH568 3.4 21.7 1.0
O A:HOH481 3.4 18.2 1.0
O A:HOH636 3.4 38.8 1.0
N A:ASP44 3.5 10.6 1.0
N A:ALA45 3.7 12.7 1.0
CA A:GLU199 4.1 7.7 1.0
CA A:GLY43 4.1 10.1 1.0
CD1 A:TYR200 4.1 12.9 1.0
CA A:TYR200 4.1 10.2 1.0
C A:GLY43 4.1 9.1 1.0
CB A:ALA45 4.1 16.9 1.0
C A:GLU199 4.2 7.8 1.0
CE1 A:TYR200 4.4 13.0 1.0
CA A:ASP44 4.4 11.4 1.0
O A:HOH546 4.4 30.5 1.0
C A:ASP44 4.5 11.2 1.0
CA A:ALA45 4.6 12.6 1.0
CB A:ASP44 4.7 14.9 1.0
CG A:TYR200 4.7 11.2 1.0
CB A:GLU199 4.7 8.1 1.0
O A:HOH648 4.8 32.9 1.0
O A:LEU198 4.9 8.5 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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