Chlorine in PDB 7rkk: Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with II399 (C2 Space Group)

The structure of Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with II399 (C2 Space Group), PDB code: 7rkk was solved by R.Yadav, N.Noinaj, I.D.Iyamu, R.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.01 / 2.76
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	115.124, 45.676, 101.743, 90, 115.25, 90
R / Rfree (%)	23.1 / 29

The binding sites of Chlorine atom in the Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with II399 (C2 Space Group) (pdb code 7rkk). 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 Nicotinamide N-Methyltransferase (Nnmt) in Complex with II399 (C2 Space Group), PDB code: 7rkk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with II399 (C2 Space Group)


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 II399 (C2 Space Group) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:30.9 occ:1.00 CL1 A:5R4301 0.0 30.9 1.0 C02 A:5R4301 1.8 28.0 1.0 N03 A:5R4301 2.6 26.9 1.0 C07 A:5R4301 2.8 25.9 1.0 OD1 A:ASP142 2.9 27.3 1.0 C08 A:5R4301 3.4 25.5 1.0 CG A:LYS8 3.5 26.9 1.0 OG1 A:THR144 3.6 29.1 1.0 CD A:LYS8 3.6 27.6 1.0 N A:VAL143 3.8 27.2 1.0 CG2 A:VAL143 3.8 26.9 1.0 CG A:ASP142 3.9 28.4 1.0 C04 A:5R4301 3.9 26.2 1.0 CE A:LYS8 4.0 28.0 1.0 C06 A:5R4301 4.1 25.8 1.0 CA A:ASP142 4.2 27.8 1.0 N A:THR144 4.2 26.9 1.0 C A:ASP142 4.4 27.7 1.0 CG2 A:THR144 4.4 28.7 1.0 CB A:THR144 4.5 28.1 1.0 CB A:LYS8 4.5 25.9 1.0 CD1 A:TYR86 4.5 27.8 1.0 N05 A:5R4301 4.5 26.4 1.0 CB A:ASP142 4.6 28.6 1.0 CB A:ALA169 4.6 25.3 1.0 CA A:VAL143 4.7 26.9 1.0 O A:ALA169 4.7 27.7 1.0 OD2 A:ASP142 4.7 29.0 1.0 C09 A:5R4301 4.7 24.8 1.0 CG A:TYR86 4.8 26.5 1.0 CB A:VAL143 4.8 27.1 1.0 CE1 A:TYR86 4.8 26.9 1.0 C A:VAL143 4.9 26.1 1.0 NZ A:LYS8 5.0 29.0 1.0

Chlorine binding site 2 out of 2 in the Structure of Nicotinamide N-Methyltransferase (Nnmt) in Complex with II399 (C2 Space Group)


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 II399 (C2 Space Group) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:33.4 occ:1.00 CL1 B:5R4301 0.0 33.4 1.0 C02 B:5R4301 1.8 28.4 1.0 N03 B:5R4301 2.6 27.6 1.0 C07 B:5R4301 2.8 27.0 1.0 OD1 B:ASP142 3.0 26.0 1.0 C08 B:5R4301 3.4 26.7 1.0 OG1 B:THR144 3.7 27.0 1.0 CD B:LYS8 3.7 26.4 1.0 C04 B:5R4301 3.9 26.2 1.0 CG B:ASP142 4.0 26.3 1.0 CB B:LYS8 4.0 29.1 1.0 CG2 B:VAL143 4.0 26.6 1.0 C06 B:5R4301 4.1 26.3 1.0 CB B:ALA169 4.1 27.0 1.0 N B:VAL143 4.2 26.1 1.0 CG2 B:THR144 4.3 26.6 1.0 CG B:LYS8 4.4 28.9 1.0 O B:ALA169 4.4 27.4 1.0 N B:THR144 4.5 26.2 1.0 N05 B:5R4301 4.5 26.7 1.0 CA B:ASP142 4.6 25.8 1.0 CB B:THR144 4.6 26.6 1.0 CA B:ALA169 4.7 25.9 1.0 OD2 B:ASP142 4.7 27.0 1.0 C09 B:5R4301 4.7 27.4 1.0 C B:ASP142 4.8 26.3 1.0 CD1 B:TYR86 4.8 27.4 1.0 CE B:LYS8 4.8 24.9 1.0 CB B:ASP142 4.9 26.9 1.0 C B:ALA169 4.9 26.7 1.0 CG B:TYR86 4.9 27.6 1.0 NZ B:LYS8 5.0 25.1 1.0

I.D.Iyamu, J.Z.Vilseck, R.Yadav, N.Noinaj, R.Huang. Exploring Unconventional Sam Analogues to Build Cell-Potent Bisubstrate Inhibitors For Nicotinamide N-Methyltransferase. Angew.Chem.Int.Ed.Engl. V. 61 14813 2022.
ISSN: ESSN 1521-3773
PubMed: 35134268
DOI: 10.1002/ANIE.202114813