Chlorine in PDB 2g8n: Structure of Hpnmt with Inhibitor 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy

All present enzymatic activity of Structure of Hpnmt with Inhibitor 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy:
2.1.1.28;

The structure of Structure of Hpnmt with Inhibitor 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy, PDB code: 2g8n was solved by N.Drinkwater, C.L.Gee, J.L.Martin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.76 / 2.15
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.320, 94.320, 188.880, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.3

The binding sites of Chlorine atom in the Structure of Hpnmt with Inhibitor 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy (pdb code 2g8n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Hpnmt with Inhibitor 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy, PDB code: 2g8n:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Hpnmt with Inhibitor 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Hpnmt with Inhibitor 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2001 b:44.3 occ:1.00 CL1 A:F832001 0.0 44.3 1.0 C14 A:F832001 1.7 34.4 1.0 C15 A:F832001 2.7 36.4 1.0 C13 A:F832001 2.7 31.3 1.0 CD1 A:TYR85 3.6 33.9 1.0 CE2 A:TYR126 3.7 36.2 1.0 CG A:LEU58 3.8 39.0 1.0 O A:GLY54 3.9 37.7 1.0 CD2 A:LEU58 3.9 42.0 1.0 CA A:GLY54 4.0 33.5 1.0 CD2 A:TYR126 4.0 35.6 1.0 C16 A:F832001 4.0 36.5 1.0 C12 A:F832001 4.0 34.8 1.0 CB A:LYS57 4.1 35.8 1.0 CG A:TYR85 4.1 37.3 1.0 CE1 A:TYR85 4.1 43.1 1.0 CG A:LYS57 4.1 42.5 1.0 C A:GLY54 4.3 35.1 1.0 CD1 A:LEU58 4.4 41.4 1.0 CB A:TYR85 4.4 42.2 1.0 C11 A:F832001 4.5 34.9 1.0 N A:LEU58 4.6 35.4 1.0 CD2 A:TYR85 4.9 38.1 1.0 CZ A:TYR126 4.9 35.1 1.0 CZ A:TYR85 4.9 41.3 1.0 CE2 A:TYR40 4.9 35.5 1.0

Chlorine binding site 2 out of 2 in the Structure of Hpnmt with Inhibitor 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Hpnmt with Inhibitor 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2002 b:48.4 occ:1.00 CL1 B:F832002 0.0 48.4 1.0 C14 B:F832002 1.7 51.3 1.0 C15 B:F832002 2.7 47.5 1.0 C13 B:F832002 2.7 47.8 1.0 CG B:LEU58 3.5 33.9 1.0 CD2 B:LEU58 3.5 36.5 1.0 O B:GLY54 3.6 35.9 1.0 CE2 B:TYR126 3.7 37.4 1.0 CD1 B:TYR85 3.7 38.3 1.0 CA B:GLY54 3.8 38.4 1.0 CB B:LYS57 4.0 32.0 1.0 C16 B:F832002 4.0 44.4 1.0 C12 B:F832002 4.0 47.4 1.0 CD2 B:TYR126 4.0 37.0 1.0 CG B:LYS57 4.2 43.3 1.0 C B:GLY54 4.2 35.5 1.0 CE1 B:TYR85 4.2 42.7 1.0 CG B:TYR85 4.3 39.1 1.0 CD1 B:LEU58 4.3 38.1 1.0 N B:LEU58 4.4 37.3 1.0 C11 B:F832002 4.5 44.0 1.0 CB B:TYR85 4.6 33.9 1.0 CB B:LEU58 4.7 33.8 1.0 CA B:LEU58 4.9 46.4 1.0 CZ B:TYR126 4.9 39.2 1.0 O B:VAL53 4.9 39.1 1.0 N B:GLY54 4.9 42.7 1.0 C B:LYS57 4.9 46.5 1.0 CA B:LYS57 5.0 40.3 1.0

G.L.Grunewald, M.R.Seim, R.C.Regier, J.L.Martin, C.L.Gee, N.Drinkwater, K.R.Criscione. Comparison of the Binding of 3-Fluoromethyl-7-Sulfonyl-1,2,3,4-Tetrahydroisoquinolines with Their Isosteric Sulfonamides to the Active Site of Phenylethanolamine N-Methyltransferase J.Med.Chem. V. 49 5424 2006.
ISSN: ISSN 0022-2623
PubMed: 16942016
DOI: 10.1021/JM060466D