Chlorine in PDB 5mar: Structure of Human SIRT2 in Complex with 1,2,4-Oxadiazole Inhibitor and Adp Ribose.

The structure of Structure of Human SIRT2 in Complex with 1,2,4-Oxadiazole Inhibitor and Adp Ribose., PDB code: 5mar was solved by S.Moniot, C.Steegborn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.93 / 1.89
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.557, 76.709, 113.827, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 19.4

The structure of Structure of Human SIRT2 in Complex with 1,2,4-Oxadiazole Inhibitor and Adp Ribose. also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Structure of Human SIRT2 in Complex with 1,2,4-Oxadiazole Inhibitor and Adp Ribose. (pdb code 5mar). 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 Human SIRT2 in Complex with 1,2,4-Oxadiazole Inhibitor and Adp Ribose., PDB code: 5mar:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Human SIRT2 in Complex with 1,2,4-Oxadiazole Inhibitor and Adp Ribose.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human SIRT2 in Complex with 1,2,4-Oxadiazole Inhibitor and Adp Ribose. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:61.5 occ:1.00 CL7 A:7KE403 0.0 61.5 1.0 C06 A:7KE403 1.8 59.9 1.0 HB2 A:LEU138 2.7 96.6 1.0 C01 A:7KE403 2.8 58.9 1.0 C05 A:7KE403 2.8 58.9 1.0 H011 A:7KE403 2.8 70.7 1.0 H051 A:7KE403 2.8 70.7 1.0 HD13 A:LEU103 3.4 38.2 1.0 HD22 A:LEU138 3.4 88.1 1.0 HD13 A:LEU138 3.5 89.9 1.0 HD11 A:LEU134 3.6 53.7 1.0 CB A:LEU138 3.7 80.5 1.0 HG3 A:PRO94 3.7 45.4 1.0 HG2 A:PRO94 4.0 45.4 1.0 C02 A:7KE403 4.0 57.3 1.0 C04 A:7KE403 4.0 57.4 1.0 HD11 A:LEU103 4.1 38.2 1.0 CD1 A:LEU103 4.2 31.8 1.0 CD2 A:LEU138 4.2 73.4 1.0 HB3 A:LEU138 4.2 96.6 1.0 HA A:LEU138 4.2 0.0 1.0 CG A:LEU138 4.2 76.0 1.0 CG A:PRO94 4.2 37.8 1.0 CD1 A:LEU138 4.2 74.9 1.0 HD2 A:PRO94 4.3 43.6 1.0 HD12 A:LEU134 4.3 53.7 1.0 CD1 A:LEU134 4.4 44.7 1.0 HG A:LEU134 4.4 50.0 1.0 CA A:LEU138 4.4 85.0 1.0 C03 A:7KE403 4.6 55.5 1.0 HD12 A:LEU103 4.6 38.2 1.0 HD23 A:LEU138 4.6 88.1 1.0 CD A:PRO94 4.6 36.3 1.0 N A:LEU138 4.6 87.6 1.0 HD3 A:PRO94 4.7 43.6 1.0 HB2 A:GLU137 4.7 1.0 1.0 HD12 A:LEU138 4.7 89.9 1.0 HD22 A:LEU103 4.7 38.4 1.0 H021 A:7KE403 4.8 68.8 1.0 H041 A:7KE403 4.8 68.9 1.0 H A:LEU138 4.8 0.2 1.0 HD21 A:LEU134 4.8 46.5 1.0 HB3 A:GLU137 4.8 1.0 1.0 HD21 A:LEU138 4.9 88.1 1.0 CG A:LEU134 4.9 41.6 1.0 HD11 A:LEU138 4.9 89.9 1.0

Chlorine binding site 2 out of 2 in the Structure of Human SIRT2 in Complex with 1,2,4-Oxadiazole Inhibitor and Adp Ribose.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human SIRT2 in Complex with 1,2,4-Oxadiazole Inhibitor and Adp Ribose. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:71.6 occ:1.00 CL7 B:7KE403 0.0 71.6 1.0 C06 B:7KE403 1.8 71.1 1.0 C05 B:7KE403 2.7 70.9 1.0 C01 B:7KE403 2.7 71.0 1.0 HB2 B:LEU138 2.8 0.4 1.0 H051 B:7KE403 2.8 85.1 1.0 H011 B:7KE403 2.8 85.3 1.0 HD13 B:LEU103 3.7 37.9 1.0 HD12 B:LEU138 3.8 0.7 1.0 HD11 B:LEU134 3.8 55.1 1.0 CB B:LEU138 3.8 91.2 1.0 HG3 B:PRO94 3.9 49.9 1.0 HD2 B:PRO94 3.9 48.7 1.0 HG2 B:PRO94 3.9 49.9 1.0 HA B:LEU138 4.0 0.0 1.0 C04 B:7KE403 4.0 70.5 1.0 C02 B:7KE403 4.0 70.6 1.0 HD13 B:LEU138 4.1 0.7 1.0 HB3 B:LEU138 4.2 0.4 1.0 CG B:PRO94 4.2 41.5 1.0 CD1 B:LEU138 4.3 94.7 1.0 CA B:LEU138 4.3 95.0 1.0 HD11 B:LEU103 4.4 37.9 1.0 HD12 B:LEU134 4.4 55.1 1.0 CD B:PRO94 4.4 40.6 1.0 CD1 B:LEU103 4.5 31.5 1.0 N B:LEU138 4.5 90.7 1.0 CD1 B:LEU134 4.5 45.9 1.0 C03 B:7KE403 4.5 69.8 1.0 HD3 B:PRO94 4.6 48.7 1.0 H B:LEU138 4.6 0.9 1.0 HD22 B:LEU103 4.6 35.7 1.0 CG B:LEU138 4.7 94.3 1.0 HB2 B:GLU137 4.7 0.1 1.0 HG B:LEU134 4.7 39.7 1.0 H041 B:7KE403 4.8 84.6 1.0 H021 B:7KE403 4.8 84.8 1.0 HB3 B:GLU137 4.9 0.1 1.0 HG23 B:ILE93 4.9 38.5 1.0

S.Moniot, M.Forgione, A.Lucidi, G.S.Hailu, A.Nebbioso, V.Carafa, F.Baratta, L.Altucci, N.Giacche, D.Passeri, R.Pellicciari, A.Mai, C.Steegborn, D.Rotili. Development of 1,2,4-Oxadiazoles As Potent and Selective Inhibitors of the Human Deacetylase Sirtuin 2: Structure-Activity Relationship, X-Ray Crystal Structure, and Anticancer Activity. J. Med. Chem. V. 60 2344 2017.
ISSN: ISSN 1520-4804
PubMed: 28240897
DOI: 10.1021/ACS.JMEDCHEM.6B01609