Chlorine in PDB 8dsm: Human Nampt in Complex with Inhibitor Zn-4-3

All present enzymatic activity of Human Nampt in Complex with Inhibitor Zn-4-3:
2.4.2.12;

The structure of Human Nampt in Complex with Inhibitor Zn-4-3, PDB code: 8dsm was solved by K.Ratia, R.Xiong, Z.Shen, G.R.Thatcher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.09 / 2.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	87.991, 94.424, 246.445, 90, 90, 90
R / Rfree (%)	19.4 / 23.8

The binding sites of Chlorine atom in the Human Nampt in Complex with Inhibitor Zn-4-3 (pdb code 8dsm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human Nampt in Complex with Inhibitor Zn-4-3, PDB code: 8dsm:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Human Nampt in Complex with Inhibitor Zn-4-3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Nampt in Complex with Inhibitor Zn-4-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:57.5 occ:1.00 NH2 A:ARG311 2.8 52.0 1.0 OH B:TYR18 3.1 47.0 1.0 CB A:GLU246 3.7 46.7 1.0 CZ A:ARG311 3.9 47.2 1.0 CA A:GLU246 3.9 48.9 1.0 N29 A:TK0501 4.0 56.1 1.0 ND1 A:HIS247 4.1 47.7 1.0 CZ B:TYR18 4.1 46.8 1.0 NH1 A:ARG311 4.2 45.9 1.0 CE2 B:TYR18 4.2 53.4 1.0 N A:HIS247 4.3 56.2 1.0 O A:HOH607 4.3 38.8 1.0 C28 A:TK0501 4.4 47.3 1.0 CE1 A:HIS247 4.5 49.7 1.0 OD2 A:ASP313 4.6 51.7 1.0 NH1 A:ARG196 4.6 49.7 1.0 C A:GLU246 4.7 51.7 1.0 C30 A:TK0501 4.7 54.2 1.0 OE1 A:GLU246 4.7 52.6 1.0 O A:ALA245 4.7 47.7 1.0 NH2 A:ARG196 4.9 60.3 1.0 CG A:HIS247 5.0 48.0 1.0 CG A:GLU246 5.0 46.1 1.0

Chlorine binding site 2 out of 3 in the Human Nampt in Complex with Inhibitor Zn-4-3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Nampt in Complex with Inhibitor Zn-4-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:60.1 occ:1.00 NH2 B:ARG311 2.6 44.1 1.0 OH A:TYR18 3.4 64.4 1.0 CZ B:ARG311 3.7 47.4 1.0 CE2 A:TYR18 3.7 44.9 1.0 CB B:GLU246 3.7 50.5 1.0 CA B:GLU246 3.8 50.4 1.0 N29 B:TK0501 3.8 42.3 1.0 CZ A:TYR18 3.9 50.4 1.0 NH1 B:ARG311 3.9 40.8 1.0 C28 B:TK0501 4.1 38.2 1.0 O B:ALA245 4.2 50.8 1.0 N B:HIS247 4.4 54.1 1.0 C B:GLU246 4.6 51.6 1.0 ND1 B:HIS247 4.6 58.5 1.0 C30 B:TK0501 4.7 44.4 1.0 CD2 A:TYR18 4.8 46.5 1.0 NE B:ARG311 4.8 47.8 1.0 N B:GLU246 4.9 47.7 1.0 NH2 B:ARG196 4.9 49.4 1.0 NH1 B:ARG196 5.0 44.5 1.0 C B:ALA245 5.0 47.0 1.0

Chlorine binding site 3 out of 3 in the Human Nampt in Complex with Inhibitor Zn-4-3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Nampt in Complex with Inhibitor Zn-4-3 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl503 b:55.0 occ:1.00 NH2 D:ARG311 2.8 52.6 1.0 OH C:TYR18 3.0 61.2 1.0 N29 D:TK0501 3.6 64.5 1.0 CB D:GLU246 3.7 48.7 1.0 CA D:GLU246 3.8 52.1 1.0 CZ C:TYR18 3.9 55.3 1.0 CE2 C:TYR18 3.9 50.7 1.0 C28 D:TK0501 3.9 55.9 1.0 CZ D:ARG311 4.0 52.9 1.0 N D:HIS247 4.4 58.3 1.0 O D:ALA245 4.5 57.8 1.0 C30 D:TK0501 4.5 55.9 1.0 NH1 D:ARG311 4.5 58.4 1.0 NH1 D:ARG196 4.5 60.5 1.0 NH2 D:ARG196 4.6 56.1 1.0 C D:GLU246 4.7 56.1 1.0 CD2 D:HIS247 4.7 57.0 1.0 OE1 D:GLU246 4.9 54.9 1.0 CZ D:ARG196 4.9 53.9 1.0 C27 D:TK0501 4.9 49.8 1.0 N D:GLU246 4.9 52.3 1.0

K.Ratia, R.Xiong, Z.Shen, G.R.Thatcher. A Structural Mechanism For Positive Allosteric Modulation of Nicotinamide Phosphoribosyltransferase to Elevate Cellular Nad+ To Be Published.