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Chlorine in PDB 5p8y: Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[3-(Pyrrolo[3,2-C]Pyridin-1-Ylmethoxy) Propyl]Benzamide at 1.42A

Enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[3-(Pyrrolo[3,2-C]Pyridin-1-Ylmethoxy) Propyl]Benzamide at 1.42A

All present enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[3-(Pyrrolo[3,2-C]Pyridin-1-Ylmethoxy) Propyl]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-[3-(Pyrrolo[3,2-C]Pyridin-1-Ylmethoxy) Propyl]Benzamide at 1.42A, PDB code: 5p8y 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) 42.42 / 1.42
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.755, 54.142, 81.164, 90.00, 90.00, 90.00
R / Rfree (%) 16.1 / 18.1

Other elements in 5p8y:

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[3-(Pyrrolo[3,2-C]Pyridin-1-Ylmethoxy) Propyl]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-[3-(Pyrrolo[3,2-C]Pyridin-1-Ylmethoxy) Propyl]Benzamide at 1.42A (pdb code 5p8y). 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-[3-(Pyrrolo[3,2-C]Pyridin-1-Ylmethoxy) Propyl]Benzamide at 1.42A, PDB code: 5p8y:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5p8y

Go back to Chlorine Binding Sites List in 5p8y
Chlorine binding site 1 out of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[3-(Pyrrolo[3,2-C]Pyridin-1-Ylmethoxy) Propyl]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-[3-(Pyrrolo[3,2-C]Pyridin-1-Ylmethoxy) Propyl]Benzamide at 1.42A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:10.8
occ:1.00
 O A:HOH449 3.1 15.4 1.0
OG A:SER72 3.1 13.2 0.5
O A:HOH476 3.2 10.0 1.0
N A:VAL42 3.3 10.8 1.0
N A:SER72 3.3 10.5 1.0
OG A:SER72 3.5 10.6 0.5
CA A:ASN41 3.6 9.9 1.0
CB A:TYR71 3.7 10.4 1.0
CB A:SER72 3.7 11.6 0.5
CB A:SER72 3.7 11.5 0.5
CG2 A:VAL42 3.8 12.5 1.0
C A:ASN41 3.9 10.0 1.0
OD2 A:ASP141 4.1 10.9 1.0
CB A:ASN41 4.1 10.1 1.0
CA A:SER72 4.1 11.2 0.5
CA A:SER72 4.1 11.2 0.5
CD2 A:TYR71 4.2 10.6 1.0
C A:TYR71 4.2 10.3 1.0
N A:TYR71 4.2 9.1 1.0
CA A:TYR71 4.2 10.7 1.0
O A:HOH422 4.2 10.2 1.0
O A:ALA67 4.3 10.6 1.0
CB A:VAL42 4.3 12.3 1.0
O A:MET40 4.3 10.7 1.0
CG A:TYR71 4.4 9.9 1.0
CA A:VAL42 4.4 11.6 1.0
ND2 A:ASN41 4.4 10.1 1.0
O A:HOH496 4.5 13.8 1.0
N A:ASN41 4.7 10.2 1.0
CG A:ASN41 4.8 11.1 1.0
CB A:TYR68 5.0 10.6 1.0

Chlorine binding site 2 out of 2 in 5p8y

Go back to Chlorine Binding Sites List in 5p8y
Chlorine binding site 2 out of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[3-(Pyrrolo[3,2-C]Pyridin-1-Ylmethoxy) Propyl]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-[3-(Pyrrolo[3,2-C]Pyridin-1-Ylmethoxy) Propyl]Benzamide at 1.42A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:19.6
occ:1.00
 O A:HOH538 2.9 20.0 1.0
O A:HOH614 3.1 30.0 1.0
N A:TYR200 3.3 11.1 1.0
O A:HOH561 3.3 18.0 1.0
O A:HOH473 3.5 14.2 1.0
N A:ALA45 3.5 12.3 1.0
N A:ASP44 3.6 12.7 1.0
CA A:GLU199 4.0 10.3 1.0
CA A:TYR200 4.0 11.9 1.0
CB A:ALA45 4.1 15.1 1.0
CD1 A:TYR200 4.1 13.0 1.0
C A:GLY43 4.1 12.4 1.0
CA A:GLY43 4.1 12.2 1.0
C A:GLU199 4.2 10.6 1.0
CA A:ASP44 4.3 13.5 1.0
O A:HOH513 4.4 29.9 1.0
C A:ASP44 4.4 13.1 1.0
CA A:ALA45 4.4 12.8 1.0
CE1 A:TYR200 4.4 13.5 1.0
CB A:ASP44 4.6 14.8 1.0
CG A:TYR200 4.7 11.9 1.0
CB A:GLU199 4.7 10.7 1.0
O A:LEU198 4.7 10.8 1.0
O A:HOH645 5.0 22.5 1.0
N A:GLU199 5.0 9.4 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Fri Jul 26 14:59:52 2024

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