Chlorine in PDB 7sok: Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with Inhibitor II329

The structure of Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with Inhibitor II329, PDB code: 7sok was solved by R.Yadav, I.D.Iyamu, R.Huang, N.Noinaj, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.14 / 2.08
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	60.821, 62.596, 79.781, 110.07, 103.82, 103.85
R / Rfree (%)	20.7 / 24.5

The binding sites of Chlorine atom in the Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with Inhibitor II329 (pdb code 7sok). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with Inhibitor II329, PDB code: 7sok:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with Inhibitor II329


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with Inhibitor II329 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl901 b:44.9 occ:1.00 CL1 C:9XL901 0.0 44.9 1.0 C02 C:9XL901 1.8 24.1 1.0 N03 C:9XL901 2.7 22.0 1.0 C07 C:9XL901 2.8 21.9 1.0 OD1 C:ASP142 3.0 30.6 1.0 CD C:LYS8 3.3 27.9 1.0 C08 C:9XL901 3.4 23.5 1.0 CG C:LYS8 3.6 34.1 1.0 CG2 C:THR144 3.8 30.3 1.0 CG C:ASP142 3.8 28.7 1.0 N C:VAL143 3.8 22.3 1.0 C04 C:9XL901 4.0 22.7 1.0 CG2 C:VAL143 4.0 23.2 1.0 O C:HOH1007 4.1 29.0 1.0 C06 C:9XL901 4.1 24.2 1.0 CA C:ASP142 4.1 24.7 1.0 CD1 C:TYR86 4.2 26.4 1.0 C C:ASP142 4.3 23.7 1.0 N C:THR144 4.3 23.6 1.0 O C:ALA169 4.4 22.4 1.0 CB C:ALA169 4.4 19.3 1.0 OG1 C:THR144 4.5 25.0 1.0 CB C:ASP142 4.5 25.1 1.0 N05 C:9XL901 4.5 26.4 1.0 OD2 C:ASP142 4.6 30.5 1.0 CB C:LYS8 4.6 31.7 1.0 CG C:TYR86 4.6 24.1 1.0 CE1 C:TYR86 4.6 34.1 1.0 CB C:THR144 4.7 27.8 1.0 CE C:LYS8 4.7 32.2 1.0 C09 C:9XL901 4.7 24.6 1.0 CA C:VAL143 4.8 21.1 1.0 CB C:TYR86 4.8 23.8 1.0 CB C:VAL143 4.9 23.2 1.0

Chlorine binding site 2 out of 4 in the Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with Inhibitor II329


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with Inhibitor II329 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:50.1 occ:1.00 CL1 A:9XL801 0.0 50.1 1.0 C02 A:9XL801 1.8 29.0 1.0 N03 A:9XL801 2.7 30.4 1.0 C07 A:9XL801 2.8 25.9 1.0 OD1 A:ASP142 2.9 34.8 1.0 C08 A:9XL801 3.5 24.5 1.0 CG A:ASP142 3.7 35.2 1.0 N A:VAL143 3.9 28.9 1.0 CG2 A:THR144 3.9 39.5 1.0 CD A:LYS8 3.9 38.2 1.0 C04 A:9XL801 4.0 26.7 1.0 O A:HOH925 4.0 34.1 1.0 CG2 A:VAL143 4.0 28.2 1.0 CB A:LYS8 4.1 35.8 1.0 C06 A:9XL801 4.1 24.9 1.0 CA A:ASP142 4.1 29.9 1.0 CD1 A:TYR86 4.3 32.5 1.0 C A:ASP142 4.3 32.2 1.0 N A:THR144 4.4 37.7 1.0 OG1 A:THR144 4.4 36.9 1.0 OD2 A:ASP142 4.4 34.7 1.0 CB A:ALA169 4.4 28.4 1.0 CB A:ASP142 4.4 33.6 1.0 N05 A:9XL801 4.5 24.7 1.0 O A:ALA169 4.5 31.9 1.0 CG A:TYR86 4.6 31.2 1.0 CG A:LYS8 4.6 39.0 1.0 CB A:THR144 4.7 33.8 1.0 CE1 A:TYR86 4.7 31.5 1.0 C09 A:9XL801 4.8 22.6 1.0 CA A:VAL143 4.8 29.4 1.0 CB A:TYR86 4.8 29.4 1.0 CB A:VAL143 4.9 30.7 1.0

Chlorine binding site 3 out of 4 in the Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with Inhibitor II329


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with Inhibitor II329 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:40.4 occ:1.00 CL1 B:9XL501 0.0 40.4 1.0 C02 B:9XL501 1.8 21.8 1.0 N03 B:9XL501 2.7 23.1 1.0 C07 B:9XL501 2.8 19.1 1.0 OD1 B:ASP142 3.2 30.1 1.0 CD B:LYS8 3.3 38.1 1.0 C08 B:9XL501 3.4 24.9 1.0 CG B:LYS8 3.4 34.9 1.0 CG2 B:THR144 3.8 28.1 1.0 C04 B:9XL501 4.0 23.2 1.0 CG B:ASP142 4.1 30.8 1.0 C06 B:9XL501 4.1 22.0 1.0 O B:ALA169 4.1 31.1 1.0 CB B:ALA169 4.3 24.1 1.0 CG2 B:VAL143 4.4 27.4 1.0 N B:VAL143 4.4 26.3 1.0 OG1 B:THR144 4.4 32.9 1.0 N05 B:9XL501 4.5 22.3 1.0 CD1 B:TYR86 4.5 29.7 1.0 CA B:ASP142 4.6 26.3 1.0 CG B:TYR86 4.7 31.1 1.0 N B:THR144 4.7 28.9 1.0 OD2 B:ASP142 4.7 31.7 1.0 CB B:LYS8 4.7 41.5 1.0 CB B:THR144 4.7 27.7 1.0 C09 B:9XL501 4.7 23.3 1.0 CA B:ALA169 4.8 27.3 1.0 CE B:LYS8 4.8 38.5 1.0 C B:ASP142 4.9 29.1 1.0 CB B:TYR86 4.9 26.9 1.0 CB B:ASP142 4.9 23.3 1.0 C B:ALA169 4.9 29.2 1.0 CE1 B:TYR86 5.0 35.1 1.0

Chlorine binding site 4 out of 4 in the Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with Inhibitor II329


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with Inhibitor II329 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl301 b:54.6 occ:1.00 CL1 D:9XL301 0.0 54.6 1.0 C02 D:9XL301 1.8 36.8 1.0 N03 D:9XL301 2.7 34.9 1.0 C07 D:9XL301 2.8 34.4 1.0 OD1 D:ASP142 3.1 40.0 1.0 C08 D:9XL301 3.4 32.3 1.0 CD D:LYS8 3.5 48.9 1.0 CG D:LYS8 3.5 49.0 1.0 CG2 D:THR144 3.7 38.8 1.0 CG2 D:VAL143 3.8 41.9 1.0 N D:VAL143 3.8 37.2 1.0 CG D:ASP142 3.9 44.1 1.0 C04 D:9XL301 4.0 32.1 1.0 C06 D:9XL301 4.1 34.3 1.0 N D:THR144 4.2 41.0 1.0 CA D:ASP142 4.3 36.6 1.0 CB D:ALA169 4.3 35.2 1.0 OG1 D:THR144 4.3 39.4 1.0 O D:ALA169 4.4 45.1 1.0 C D:ASP142 4.4 36.4 1.0 CD1 D:TYR86 4.4 41.1 1.0 CB D:LYS8 4.5 45.3 1.0 N05 D:9XL301 4.5 35.4 1.0 CG D:TYR86 4.6 42.0 1.0 CB D:THR144 4.6 38.2 1.0 CB D:ASP142 4.7 40.8 1.0 OD2 D:ASP142 4.7 48.0 1.0 CA D:VAL143 4.7 39.2 1.0 C09 D:9XL301 4.8 37.2 1.0 CB D:VAL143 4.8 38.8 1.0 CB D:TYR86 4.8 37.0 1.0 CE1 D:TYR86 4.8 45.1 1.0 C D:VAL143 4.9 34.4 1.0 CA D:ALA169 5.0 35.1 1.0 CE D:LYS8 5.0 47.8 1.0

I.Iyamu, J.Z.Vilseck, R.Yadav, N.Noinaj, R.Huang. Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with Inhibitor II329 To Be Published.