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Chlorine in PDB 5p91: Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A

Enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A

All present enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A:
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-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A, PDB code: 5p91 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) 24.98 / 1.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.964, 53.762, 80.861, 90.00, 90.00, 90.00
R / Rfree (%) 13.7 / 16.1

Other elements in 5p91:

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A also contains other interesting chemical elements:

Fluorine (F) 2 atoms
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-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A (pdb code 5p91). 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-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A, PDB code: 5p91:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5p91

Go back to Chlorine Binding Sites List in 5p91
Chlorine binding site 1 out of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A


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-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:7.8
occ:1.00
 O A:HOH429 3.1 7.9 1.0
O A:HOH415 3.1 11.7 1.0
OG A:SER72 3.3 10.0 0.5
N A:VAL42 3.3 6.7 1.0
N A:SER72 3.4 6.9 1.0
OG A:SER72 3.5 9.6 0.5
CA A:ASN41 3.6 6.5 1.0
CB A:SER72 3.6 8.3 0.5
CB A:SER72 3.7 8.4 0.5
CB A:TYR71 3.7 6.5 1.0
CG2 A:VAL42 3.8 7.4 0.5
C A:ASN41 3.9 6.2 1.0
OD2 A:ASP141 4.1 8.4 1.0
CA A:SER72 4.1 7.5 0.5
CA A:SER72 4.1 7.5 0.5
CB A:ASN41 4.1 7.2 1.0
O A:ALA67 4.2 7.1 1.0
N A:TYR71 4.2 6.5 1.0
CD2 A:TYR71 4.2 7.4 1.0
O A:HOH422 4.2 6.7 1.0
CA A:TYR71 4.2 6.6 1.0
C A:TYR71 4.2 6.5 1.0
CB A:VAL42 4.3 7.6 0.5
O A:HOH469 4.3 11.3 1.0
O A:MET40 4.4 7.3 1.0
ND2 A:ASN41 4.4 7.2 1.0
CA A:VAL42 4.4 7.5 0.5
CG A:TYR71 4.4 6.1 1.0
CB A:VAL42 4.4 7.9 0.5
CA A:VAL42 4.4 7.4 0.5
CG1 A:VAL42 4.8 8.7 0.5
N A:ASN41 4.8 6.5 1.0
CG A:ASN41 4.8 7.8 1.0
CB A:TYR68 4.9 7.0 1.0

Chlorine binding site 2 out of 2 in 5p91

Go back to Chlorine Binding Sites List in 5p91
Chlorine binding site 2 out of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A


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-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:13.2
occ:1.00
 O A:HOH520 2.8 20.8 1.0
O A:HOH596 3.2 25.9 1.0
O A:HOH531 3.2 16.4 1.0
N A:TYR200 3.3 7.6 1.0
N A:ASP44 3.5 8.9 1.0
N A:ALA45 3.6 9.3 1.0
O A:HOH486 3.6 10.4 1.0
CD1 A:TYR200 4.1 9.8 1.0
CA A:GLU199 4.1 6.4 1.0
CA A:TYR200 4.1 8.5 1.0
CB A:ALA45 4.1 12.4 1.0
CA A:GLY43 4.1 8.4 1.0
C A:GLY43 4.2 7.7 1.0
CA A:ASP44 4.2 9.7 1.0
C A:GLU199 4.2 6.9 1.0
CB A:ASP44 4.3 10.7 1.0
O A:HOH509 4.4 25.5 1.0
C A:ASP44 4.4 9.5 1.0
CE1 A:TYR200 4.4 10.8 1.0
CA A:ALA45 4.5 9.7 1.0
CG A:TYR200 4.7 9.2 1.0
CB A:GLU199 4.8 7.1 1.0
O A:LEU198 4.8 7.3 1.0
O A:HOH618 5.0 21.8 1.0
O A:HOH421 5.0 22.3 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Fri Jul 26 15:00:41 2024

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