Chlorine in PDB 4fxy: Crystal Structure of Rat Neurolysin with Bound Pyrazolidin Inhibitor

All present enzymatic activity of Crystal Structure of Rat Neurolysin with Bound Pyrazolidin Inhibitor:
3.4.24.16;

The structure of Crystal Structure of Rat Neurolysin with Bound Pyrazolidin Inhibitor, PDB code: 4fxy was solved by D.W.Rodgers, C.S.Hines, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.65 / 2.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.000, 131.400, 144.800, 90.00, 90.00, 90.00
R / Rfree (%)	23.5 / 28.7

The structure of Crystal Structure of Rat Neurolysin with Bound Pyrazolidin Inhibitor also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Rat Neurolysin with Bound Pyrazolidin Inhibitor (pdb code 4fxy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Rat Neurolysin with Bound Pyrazolidin Inhibitor, PDB code: 4fxy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Neurolysin with Bound Pyrazolidin Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Rat Neurolysin with Bound Pyrazolidin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ P:Cl701 b:8.5 occ:1.00 CL1 P:0W2701 0.0 8.5 1.0 C22 P:0W2701 1.7 20.3 1.0 C23 P:0W2701 2.7 27.6 1.0 C21 P:0W2701 2.8 25.7 1.0 C1 P:0W2701 3.2 25.3 1.0 CG2 P:THR45 3.4 17.7 1.0 C2 P:0W2701 3.6 26.4 1.0 O P:ILE72 3.6 25.7 1.0 CB P:TYR76 3.7 23.6 1.0 CG2 P:ILE72 3.7 22.0 1.0 CA P:GLU73 3.7 24.4 1.0 C P:ILE72 3.9 27.7 1.0 N P:GLU73 4.0 24.1 1.0 CG P:TYR76 4.0 23.1 1.0 C24 P:0W2701 4.0 27.6 1.0 CE1 P:TYR49 4.0 21.8 1.0 C26 P:0W2701 4.1 23.5 1.0 OH P:TYR49 4.2 19.5 1.0 CB P:GLU73 4.4 22.0 1.0 CD1 P:TYR76 4.4 22.9 1.0 CG1 P:ILE72 4.5 19.8 1.0 C25 P:0W2701 4.5 25.9 1.0 CD2 P:TYR76 4.6 23.4 1.0 CB P:ILE72 4.6 21.2 1.0 CG P:GLU73 4.6 24.6 1.0 N1 P:0W2701 4.6 27.1 1.0 CZ P:TYR49 4.6 23.8 1.0 C P:GLU73 4.9 20.5 1.0 CB P:THR45 4.9 23.9 1.0 CA P:ILE72 4.9 27.9 1.0 C3 P:0W2701 5.0 27.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Neurolysin with Bound Pyrazolidin Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Rat Neurolysin with Bound Pyrazolidin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ Q:Cl701 b:12.0 occ:1.00 CL1 Q:0W2701 0.0 12.0 1.0 C22 Q:0W2701 1.7 21.9 1.0 C23 Q:0W2701 2.7 26.8 1.0 C21 Q:0W2701 2.8 27.4 1.0 C1 Q:0W2701 3.2 29.9 1.0 CG2 Q:THR45 3.5 16.5 1.0 C2 Q:0W2701 3.6 26.8 1.0 O Q:ILE72 3.6 24.2 1.0 CA Q:GLU73 3.6 26.5 1.0 CB Q:TYR76 3.7 28.1 1.0 CG2 Q:ILE72 3.7 21.5 1.0 C Q:ILE72 3.9 26.8 1.0 N Q:GLU73 3.9 24.7 1.0 CG Q:TYR76 4.0 27.7 1.0 C24 Q:0W2701 4.0 25.8 1.0 C26 Q:0W2701 4.1 27.4 1.0 CE1 Q:TYR49 4.1 28.1 1.0 OH Q:TYR49 4.3 26.8 1.0 CB Q:GLU73 4.3 24.0 1.0 CD1 Q:TYR76 4.4 26.3 1.0 CG Q:GLU73 4.5 24.7 1.0 CD2 Q:TYR76 4.5 28.9 1.0 C25 Q:0W2701 4.5 29.2 1.0 CG1 Q:ILE72 4.5 22.6 1.0 CB Q:ILE72 4.6 21.1 1.0 N1 Q:0W2701 4.6 33.2 1.0 CZ Q:TYR49 4.7 29.4 1.0 C Q:GLU73 4.8 24.1 1.0 CA Q:ILE72 4.9 28.6 1.0 O Q:GLU73 4.9 23.3 1.0 CB Q:THR45 5.0 25.5 1.0 C3 Q:0W2701 5.0 27.8 1.0

C.S.Hines, K.Ray, J.J.Schmidt, F.Xiong, R.W.Feenstra, M.Pras-Raves, J.De Moes, J.H.M.Lange, M.Melikishvili, M.G.Fried, P.Mortenson, M.Charlton, Y.Patel, S.M.Courtney, C.G.Kruse, D.W.Rodgers. Allosteric Inhibition of the Metallopeptidase Neurolysin To Be Published.