Chlorine in PDB 4zae: Development of A Novel Class of Potent and Selective Fixa Inhibitors

All present enzymatic activity of Development of A Novel Class of Potent and Selective Fixa Inhibitors:
3.4.21.22;

The structure of Development of A Novel Class of Potent and Selective Fixa Inhibitors, PDB code: 4zae was solved by A.Hruza, P.Reichert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.70 / 1.86
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	99.452, 99.452, 94.737, 90.00, 90.00, 120.00
R / Rfree (%)	14.8 / 17.4

The structure of Development of A Novel Class of Potent and Selective Fixa Inhibitors also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Development of A Novel Class of Potent and Selective Fixa Inhibitors (pdb code 4zae). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Development of A Novel Class of Potent and Selective Fixa Inhibitors, PDB code: 4zae:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Development of A Novel Class of Potent and Selective Fixa Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Development of A Novel Class of Potent and Selective Fixa Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:42.8 occ:1.00 CL1 A:4M1301 0.0 42.8 1.0 C11 A:4M1301 1.7 40.9 1.0 C12 A:4M1301 2.7 38.8 1.0 C10 A:4M1301 2.7 46.2 1.0 H8 A:4M1301 2.8 37.8 1.0 HB2 A:TRP215 2.9 26.5 1.0 HH A:TYR99 2.9 47.1 1.0 C9 A:4M1301 3.0 45.5 1.0 H23 A:4M1301 3.3 36.1 1.0 N2 A:4M1301 3.4 36.7 1.0 H A:GLY216 3.4 27.7 1.0 OH A:TYR99 3.5 47.5 1.0 O A:HOH476 3.5 34.2 1.0 O A:GLY216 3.6 33.2 1.0 H21 A:4M1301 3.6 30.6 1.0 N1 A:4M1301 3.7 30.2 1.0 O A:4M1301 3.7 48.6 1.0 H20 A:4M1301 3.8 34.5 1.0 CB A:TRP215 3.8 25.8 1.0 CZ A:TYR99 3.8 43.0 1.0 HB3 A:TRP215 3.9 26.2 1.0 HE1 A:TYR99 3.9 39.3 1.0 C15 A:4M1301 4.0 53.4 1.0 C13 A:4M1301 4.0 41.3 1.0 C6 A:4M1301 4.0 30.2 1.0 CE1 A:TYR99 4.0 39.7 1.0 HE3 A:TRP215 4.1 31.5 1.0 HA A:TRP215 4.2 25.3 1.0 C7 A:4M1301 4.3 35.3 1.0 C3 A:4M1301 4.3 27.3 1.0 N A:GLY216 4.3 26.6 1.0 C8 A:4M1301 4.4 35.4 1.0 C14 A:4M1301 4.5 47.5 1.0 CA A:TRP215 4.6 24.9 1.0 CE2 A:TYR99 4.6 41.4 1.0 N A:4M1301 4.7 29.7 1.0 C A:GLY216 4.7 32.9 1.0 C4 A:4M1301 4.8 27.1 1.0 CG A:TRP215 4.9 26.9 1.0 C2 A:4M1301 4.9 27.3 1.0 HE2 A:TYR99 4.9 41.6 1.0 H6 A:4M1301 4.9 27.6 1.0 CD1 A:TYR99 4.9 38.7 1.0 CE3 A:TRP215 4.9 30.4 1.0

Chlorine binding site 2 out of 2 in the Development of A Novel Class of Potent and Selective Fixa Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Development of A Novel Class of Potent and Selective Fixa Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:67.0 occ:1.00 CL A:4M1301 0.0 67.0 1.0 C15 A:4M1301 1.7 53.4 1.0 C14 A:4M1301 2.7 47.5 1.0 C10 A:4M1301 2.7 46.2 1.0 H9 A:4M1301 2.8 49.2 1.0 C9 A:4M1301 3.0 45.5 1.0 HG2 A:GLU217 3.1 48.9 1.0 O A:4M1301 3.4 48.6 1.0 HE2 A:PHE174 3.5 52.2 1.0 N2 A:4M1301 3.7 36.7 1.0 HZ A:PHE174 3.8 52.5 1.0 H23 A:4M1301 4.0 36.1 1.0 C11 A:4M1301 4.0 40.9 1.0 C13 A:4M1301 4.0 41.3 1.0 CE2 A:PHE174 4.1 52.3 1.0 CZ A:PHE174 4.2 51.4 1.0 CG A:GLU217 4.2 47.6 1.0 HA A:GLU217 4.3 33.7 1.0 C12 A:4M1301 4.5 38.8 1.0 H19 A:4M1301 4.5 36.1 1.0 HG3 A:GLU217 4.5 45.9 1.0 C8 A:4M1301 4.7 35.4 1.0 HB3 A:GLU217 4.9 37.5 1.0 OE2 A:GLU217 4.9 49.0 1.0 CD A:GLU217 5.0 57.3 1.0

T.Zhang, P.Andre, T.J.Bateman, Y.H.Chen, K.Desai, K.Ellsworth, W.M.Geissler, L.Guo, A.Hruza, T.Jian, D.Meng, D.L.Parker, X.Qian, P.Reichert, E.C.Sherer, M.Shu, C.J.Smith, L.M.Sonatore, R.Tschirret-Guth, A.F.Nolting, R.Orr, L.C.Campeau, K.Araki, T.Nishimura, I.Sakurada, H.B.Wood. Development of A Novel Class of Potent and Selective Fixa Inhibitors. Bioorg.Med.Chem.Lett. V. 25 4945 2015.
ISSN: ESSN 1464-3405
PubMed: 25978966
DOI: 10.1016/J.BMCL.2015.04.057