Chlorine in PDB 4osf: 4-(2-Isothiocyanatoethyl)Phenol Inhibitor Complexed with Macrophage Migration Inhibitory Factor

All present enzymatic activity of 4-(2-Isothiocyanatoethyl)Phenol Inhibitor Complexed with Macrophage Migration Inhibitory Factor:
5.3.2.1; 5.3.3.12;

The structure of 4-(2-Isothiocyanatoethyl)Phenol Inhibitor Complexed with Macrophage Migration Inhibitory Factor, PDB code: 4osf was solved by E.S.Spencer, E.J.Dale, A.L.Gommans, C.T.Vo, M.T.Rutledge, Y.Nakatani, A.B.Gamble, R.A.J.Smith, S.M.Wilbanks, M.B.Hampton, J.D.A.Tyndall, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.10 / 1.62
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	96.060, 96.060, 103.950, 90.00, 90.00, 120.00
R / Rfree (%)	19.7 / 22.3

The binding sites of Chlorine atom in the 4-(2-Isothiocyanatoethyl)Phenol Inhibitor Complexed with Macrophage Migration Inhibitory Factor (pdb code 4osf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 4-(2-Isothiocyanatoethyl)Phenol Inhibitor Complexed with Macrophage Migration Inhibitory Factor, PDB code: 4osf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 4-(2-Isothiocyanatoethyl)Phenol Inhibitor Complexed with Macrophage Migration Inhibitory Factor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 4-(2-Isothiocyanatoethyl)Phenol Inhibitor Complexed with Macrophage Migration Inhibitory Factor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl209 b:59.1 occ:1.00 N A:LYS67 3.0 27.0 1.0 CA A:LYS67 3.8 26.4 1.0 CA A:GLY66 3.8 27.1 1.0 C A:GLY66 3.9 25.8 1.0 CD A:LYS67 4.0 38.5 1.0 O A:HOH316 4.2 31.1 1.0 O A:HOH367 4.4 29.6 1.0 CG A:LYS67 4.5 33.5 1.0 CE A:LYS67 4.6 46.7 1.0 CB A:LYS67 4.7 26.5 1.0 OE1 A:GLN72 4.9 35.4 1.0 C A:LYS67 4.9 27.2 1.0 N A:ILE68 5.0 23.0 1.0

Chlorine binding site 2 out of 2 in the 4-(2-Isothiocyanatoethyl)Phenol Inhibitor Complexed with Macrophage Migration Inhibitory Factor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 4-(2-Isothiocyanatoethyl)Phenol Inhibitor Complexed with Macrophage Migration Inhibitory Factor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:60.5 occ:1.00 N B:LYS67 3.0 27.9 1.0 CA B:LYS67 3.8 28.9 1.0 CD B:LYS67 3.9 42.4 1.0 CA B:GLY66 3.9 28.3 1.0 C B:GLY66 3.9 30.2 1.0 CE B:LYS67 4.2 57.4 1.0 O B:HOH329 4.2 34.0 1.0 CG B:LYS67 4.2 43.0 1.0 NZ B:LYS67 4.5 70.3 1.0 CB B:LYS67 4.6 29.8 1.0

E.S.Spencer, E.J.Dale, A.L.Gommans, C.T.Vo, M.T.Rutledge, Y.Nakatani, A.B.Gamble, R.A.J.Smith, S.M.Wilbanks, M.B.Hampton, J.D.A.Tyndall. 4-(2-Isothiocyanatoethyl)Phenol Inhibitor Complexed with Macrophage Migration Inhibitory Factor To Be Published.