Chlorine in PDB 3wns: Allyl Isothiocyanate Inhibitor Complexed with Macrophage Migration Inhibitory Factor

All present enzymatic activity of Allyl Isothiocyanate Inhibitor Complexed with Macrophage Migration Inhibitory Factor:
5.3.2.1; 5.3.3.12;

The structure of Allyl Isothiocyanate Inhibitor Complexed with Macrophage Migration Inhibitory Factor, PDB code: 3wns was solved by E.S.Spencer, E.J.Dale, A.L.Gommans, M.T.Rutledge, 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)	30.48 / 1.66
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.090, 68.160, 87.370, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 25.8

The binding sites of Chlorine atom in the Allyl Isothiocyanate Inhibitor Complexed with Macrophage Migration Inhibitory Factor (pdb code 3wns). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Allyl Isothiocyanate Inhibitor Complexed with Macrophage Migration Inhibitory Factor, PDB code: 3wns:

Chlorine binding site 1 out of 1 in the Allyl Isothiocyanate 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 Allyl Isothiocyanate Inhibitor Complexed with Macrophage Migration Inhibitory Factor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:33.9 occ:1.00 O A:HOH310 2.6 43.0 1.0 O C:HOH320 2.8 25.9 1.0 ND2 A:ASN106 3.1 24.7 1.0 N A:ASN103 3.1 26.2 1.0 CA A:MET102 3.6 25.4 1.0 CB A:ASN106 3.8 21.8 1.0 C A:MET102 3.9 23.7 1.0 OD1 A:ASN103 3.9 46.8 1.0 CG A:ASN106 3.9 21.3 1.0 CB A:ASN103 4.0 25.9 1.0 CA A:ASN103 4.1 24.5 1.0 CG A:ASN103 4.1 48.5 1.0 CB A:MET102 4.2 18.8 1.0 O A:ASP101 4.2 21.2 1.0 O C:HOH328 4.4 28.2 1.0 CE A:MET102 4.4 21.2 1.0 O A:HOH333 4.5 36.6 1.0 O A:ASN103 4.6 20.1 1.0 SD A:MET102 4.7 37.0 1.0 N A:MET102 4.8 17.3 1.0 O C:TYR99 4.8 21.9 1.0 C A:ASN103 4.9 24.7 1.0 C A:ASP101 5.0 21.9 1.0 CG A:MET102 5.0 32.3 1.0

E.S.Spencer, E.J.Dale, A.L.Gommans, M.T.Rutledge, A.B.Gamble, R.A.J.Smith, S.M.Wilbanks, M.B.Hampton, J.D.A.Tyndall. Allyl Isothiocyanate Inhibitor Complexed with Macrophage Migration Inhibitory Factor To Be Published.