Fluorine 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:

Chlorine	(Cl)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Rat Neurolysin with Bound Pyrazolidin Inhibitor, PDB code: 4fxy:
Jump to Fluorine binding site number: 1; 2;

Fluorine 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 Fluorine with other atoms in the F 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:F701 b:33.5 occ:1.00 F1 P:0W2701 0.0 33.5 1.0 C12 P:0W2701 1.3 28.7 1.0 C13 P:0W2701 2.3 26.7 1.0 C11 P:0W2701 2.4 31.3 1.0 N1 P:0W2701 2.7 27.1 1.0 O P:HOH927 3.0 28.0 1.0 O P:HOH837 3.1 21.4 1.0 C1 P:0W2701 3.3 25.3 1.0 C14 P:0W2701 3.6 27.4 1.0 OE1 P:GLU73 3.6 27.9 1.0 C21 P:0W2701 3.6 25.7 1.0 CG P:GLU73 3.6 24.6 1.0 C16 P:0W2701 3.7 29.1 1.0 C26 P:0W2701 3.7 23.5 1.0 N2 P:0W2701 4.0 28.3 1.0 CD1 P:ILE77 4.0 22.1 1.0 CG1 P:ILE77 4.1 20.9 1.0 CD P:GLU73 4.1 25.3 1.0 C15 P:0W2701 4.1 28.2 1.0 O2 P:0W2701 4.2 25.6 1.0 C22 P:0W2701 4.6 20.3 1.0 CD2 P:TYR76 4.6 23.4 1.0 C4 P:0W2701 4.6 27.7 1.0 C25 P:0W2701 4.7 25.9 1.0 C2 P:0W2701 4.8 26.4 1.0 O P:GLU73 4.9 20.9 1.0 CE2 P:TYR76 5.0 27.2 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F701 b:30.7 occ:1.00 F1 Q:0W2701 0.0 30.7 1.0 C12 Q:0W2701 1.3 28.4 1.0 C13 Q:0W2701 2.3 33.5 1.0 C11 Q:0W2701 2.4 30.6 1.0 N1 Q:0W2701 2.8 33.2 1.0 O Q:HOH928 3.1 23.9 1.0 O Q:HOH930 3.1 18.4 1.0 C1 Q:0W2701 3.3 29.9 1.0 CG Q:GLU73 3.6 24.7 1.0 C14 Q:0W2701 3.6 37.2 1.0 C21 Q:0W2701 3.7 27.4 1.0 C16 Q:0W2701 3.7 27.7 1.0 OE1 Q:GLU73 3.7 28.5 1.0 C26 Q:0W2701 3.8 27.4 1.0 CG1 Q:ILE77 3.8 23.7 1.0 CD1 Q:ILE77 3.9 25.2 1.0 CD Q:GLU73 4.1 26.2 1.0 N2 Q:0W2701 4.1 30.5 1.0 C15 Q:0W2701 4.1 32.5 1.0 CD2 Q:TYR76 4.5 28.9 1.0 O2 Q:0W2701 4.5 30.8 1.0 C22 Q:0W2701 4.6 21.9 1.0 O Q:GLU73 4.7 23.3 1.0 C2 Q:0W2701 4.7 26.8 1.0 C25 Q:0W2701 4.8 29.2 1.0 C4 Q:0W2701 4.8 31.8 1.0 CE2 Q:TYR76 4.9 28.0 1.0 CB Q:GLU73 5.0 24.0 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.