Chlorine in PDB 2aov: Histamine Methyltransferase Complexed with the Antifolate Drug Metoprine

All present enzymatic activity of Histamine Methyltransferase Complexed with the Antifolate Drug Metoprine:
2.1.1.8;

The structure of Histamine Methyltransferase Complexed with the Antifolate Drug Metoprine, PDB code: 2aov was solved by J.R.Horton, K.Sawada, M.Nishibori, X.Cheng, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.00 / 2.48
Space group	P 6
Cell size a, b, c (Å), α, β, γ (°)	132.890, 132.890, 65.050, 90.00, 90.00, 120.00
R / Rfree (%)	21.1 / 25.4

The binding sites of Chlorine atom in the Histamine Methyltransferase Complexed with the Antifolate Drug Metoprine (pdb code 2aov). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Histamine Methyltransferase Complexed with the Antifolate Drug Metoprine, PDB code: 2aov:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Histamine Methyltransferase Complexed with the Antifolate Drug Metoprine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Histamine Methyltransferase Complexed with the Antifolate Drug Metoprine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:6.7 occ:1.00 CL1 A:C2M401 0.0 6.7 1.0 C9 A:C2M401 1.7 13.3 1.0 C10 A:C2M401 2.7 14.2 1.0 C8 A:C2M401 2.8 12.9 1.0 CE2 A:TYR198 3.4 31.0 1.0 CL2 A:C2M401 3.4 2.7 1.0 CD2 A:TYR198 3.7 28.0 1.0 NE1 A:TRP183 4.0 25.6 1.0 CB A:GLU246 4.0 53.3 1.0 C11 A:C2M401 4.1 16.7 1.0 C7 A:C2M401 4.2 13.6 1.0 CG A:GLU246 4.2 56.3 1.0 CE2 A:TRP183 4.4 25.6 1.0 CZ2 A:TRP183 4.4 26.5 1.0 OE2 A:GLU246 4.4 58.5 1.0 CZ A:TYR198 4.5 32.8 1.0 CD A:GLU246 4.6 58.0 1.0 C6 A:C2M401 4.7 17.5 1.0 SG A:CYS196 4.8 50.1 1.0 CD1 A:TRP183 4.8 26.9 1.0 OH A:TYR198 4.9 35.0 1.0

Chlorine binding site 2 out of 4 in the Histamine Methyltransferase Complexed with the Antifolate Drug Metoprine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Histamine Methyltransferase Complexed with the Antifolate Drug Metoprine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:2.7 occ:1.00 CL2 A:C2M401 0.0 2.7 1.0 C8 A:C2M401 1.7 12.9 1.0 C7 A:C2M401 2.6 13.6 1.0 C9 A:C2M401 2.9 13.3 1.0 O A:GLN197 3.0 30.4 1.0 CL1 A:C2M401 3.4 6.7 1.0 CD2 A:TYR146 3.6 10.5 1.0 CB A:TYR146 3.7 13.1 1.0 C A:GLN197 3.7 29.0 1.0 CG A:TYR146 3.8 11.6 1.0 CA A:TYR198 4.0 24.3 1.0 C6 A:C2M401 4.0 17.5 1.0 N A:TYR198 4.2 25.5 1.0 C10 A:C2M401 4.2 14.2 1.0 CZ2 A:TRP183 4.2 26.5 1.0 CD2 A:TYR198 4.3 28.0 1.0 CH2 A:TRP183 4.4 25.8 1.0 CE2 A:TYR146 4.4 8.1 1.0 SG A:CYS196 4.6 50.1 1.0 N A:GLN197 4.6 34.1 1.0 C11 A:C2M401 4.6 16.7 1.0 CB A:CYS196 4.7 43.7 1.0 CA A:GLN197 4.7 30.8 1.0 CD1 A:TYR146 4.8 11.3 1.0 CA A:TYR146 4.8 15.2 1.0 N A:ILE199 4.8 21.1 1.0 CE2 A:TRP183 4.9 25.6 1.0 C A:TYR198 4.9 22.8 1.0 C A:CYS196 5.0 38.2 1.0 CB A:TYR198 5.0 24.4 1.0

Chlorine binding site 3 out of 4 in the Histamine Methyltransferase Complexed with the Antifolate Drug Metoprine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Histamine Methyltransferase Complexed with the Antifolate Drug Metoprine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl400 b:11.2 occ:1.00 CL1 B:C2M400 0.0 11.2 1.0 C9 B:C2M400 1.7 13.3 1.0 C10 B:C2M400 2.6 13.9 1.0 C8 B:C2M400 2.8 12.8 1.0 CE2 B:TYR198 3.3 33.4 1.0 CL2 B:C2M400 3.5 7.8 1.0 CD2 B:TYR198 3.8 31.5 1.0 C11 B:C2M400 4.0 16.4 1.0 NE1 B:TRP183 4.0 25.2 1.0 CB B:GLU246 4.1 43.0 1.0 C7 B:C2M400 4.1 15.0 1.0 CE2 B:TRP183 4.4 24.4 1.0 CZ2 B:TRP183 4.4 24.6 1.0 CZ B:TYR198 4.5 34.0 1.0 SG B:CYS196 4.6 48.0 1.0 C6 B:C2M400 4.6 16.8 1.0 OH B:TYR198 4.7 34.8 1.0 CD1 B:TRP183 4.9 25.3 1.0

Chlorine binding site 4 out of 4 in the Histamine Methyltransferase Complexed with the Antifolate Drug Metoprine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Histamine Methyltransferase Complexed with the Antifolate Drug Metoprine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl400 b:7.8 occ:1.00 CL2 B:C2M400 0.0 7.8 1.0 C8 B:C2M400 1.7 12.8 1.0 C7 B:C2M400 2.6 15.0 1.0 C9 B:C2M400 2.9 13.3 1.0 O B:GLN197 3.1 28.7 1.0 CL1 B:C2M400 3.5 11.2 1.0 CD2 B:TYR146 3.6 9.1 1.0 CB B:TYR146 3.7 12.2 1.0 C B:GLN197 3.7 29.2 1.0 CG B:TYR146 3.8 11.1 1.0 C6 B:C2M400 4.0 16.8 1.0 CA B:TYR198 4.1 26.0 1.0 CD2 B:TYR198 4.1 31.5 1.0 SG B:CYS196 4.1 48.0 1.0 N B:TYR198 4.2 27.9 1.0 C10 B:C2M400 4.2 13.9 1.0 CZ2 B:TRP183 4.2 24.6 1.0 CH2 B:TRP183 4.3 24.9 1.0 CE2 B:TYR146 4.4 8.4 1.0 N B:GLN197 4.5 33.9 1.0 CB B:CYS196 4.5 40.6 1.0 C11 B:C2M400 4.6 16.4 1.0 CA B:GLN197 4.7 31.2 1.0 CD1 B:TYR146 4.7 8.5 1.0 CE2 B:TYR198 4.7 33.4 1.0 CA B:TYR146 4.8 16.4 1.0 CE2 B:TRP183 4.8 24.4 1.0 N B:ILE199 4.9 20.9 1.0 CZ3 B:TRP183 5.0 22.5 1.0 C B:TYR198 5.0 24.0 1.0

J.R.Horton, K.Sawada, M.Nishibori, X.Cheng. Structural Basis For Inhibition of Histamine N-Methyltransferase By Diverse Drugs J.Mol.Biol. V. 353 334 2005.
ISSN: ISSN 0022-2836
PubMed: 16168438
DOI: 10.1016/J.JMB.2005.08.040