Fluorine in PDB 3n7o: X-Ray Structure of Human Chymase in Complex with Small Molecule Inhibitor.

All present enzymatic activity of X-Ray Structure of Human Chymase in Complex with Small Molecule Inhibitor.:
3.4.21.39;

The structure of X-Ray Structure of Human Chymase in Complex with Small Molecule Inhibitor., PDB code: 3n7o was solved by M.C.Abad, J.Kervinen, C.Crysler, S.Bayoumy, J.Spurlino, I.Deckman, M.N.Greco, B.E.Maryanoff, L.Degaravilla, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.36 / 1.80
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	124.475, 124.475, 124.475, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 21

The structure of X-Ray Structure of Human Chymase in Complex with Small Molecule Inhibitor. also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the X-Ray Structure of Human Chymase in Complex with Small Molecule Inhibitor. (pdb code 3n7o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Structure of Human Chymase in Complex with Small Molecule Inhibitor., PDB code: 3n7o:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the X-Ray Structure of Human Chymase in Complex with Small Molecule Inhibitor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of Human Chymase in Complex with Small Molecule Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:21.0 occ:1.00 F15 A:N7O1 0.0 21.0 1.0 C14 A:N7O1 1.3 18.9 1.0 C16 A:N7O1 2.3 19.8 1.0 C13 A:N7O1 2.4 18.2 1.0 F17 A:N7O1 2.7 28.0 1.0 O A:ASN95 3.1 20.3 1.0 CZ A:TYR94 3.2 21.5 1.0 CA A:THR96 3.2 18.9 1.0 OH A:TYR94 3.3 19.1 1.0 CE1 A:TYR94 3.3 18.0 1.0 C A:ASN95 3.3 21.2 1.0 N A:THR96 3.4 20.3 1.0 CG2 A:THR96 3.4 21.8 1.0 C12 A:N7O1 3.6 16.4 1.0 C18 A:N7O1 3.6 19.2 1.0 CE2 A:TYR94 3.8 22.3 1.0 CB A:THR96 3.8 23.4 1.0 CD1 A:TYR94 4.0 20.1 1.0 CA A:LEU99 4.1 18.8 1.0 C11 A:N7O1 4.1 17.6 1.0 CD2 A:LEU99 4.1 21.1 1.0 N A:ASN95 4.2 18.1 1.0 C A:THR96 4.3 22.6 1.0 CA A:ASN95 4.4 20.2 1.0 CD2 A:TYR94 4.4 21.8 1.0 CG A:TYR94 4.5 19.8 1.0 C A:LEU99 4.6 20.3 1.0 N A:LEU99 4.7 18.4 1.0 O A:THR96 4.8 25.9 1.0 O A:HIS100 4.9 20.5 1.0 CB A:LEU99 4.9 22.4 1.0 O A:HOH274 5.0 29.2 1.0 O A:LEU99 5.0 20.6 1.0

Fluorine binding site 2 out of 2 in the X-Ray Structure of Human Chymase in Complex with Small Molecule Inhibitor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of Human Chymase in Complex with Small Molecule Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:28.0 occ:1.00 F17 A:N7O1 0.0 28.0 1.0 C16 A:N7O1 1.3 19.8 1.0 C14 A:N7O1 2.4 18.9 1.0 C18 A:N7O1 2.4 19.2 1.0 F15 A:N7O1 2.7 21.0 1.0 OH A:TYR94 3.1 19.1 1.0 CG2 A:THR96 3.5 21.8 1.0 C13 A:N7O1 3.6 18.2 1.0 C11 A:N7O1 3.6 17.6 1.0 O A:HOH274 3.7 29.2 1.0 CB A:THR96 3.9 23.4 1.0 CZ A:TYR94 4.0 21.5 1.0 CA A:THR96 4.1 18.9 1.0 C12 A:N7O1 4.1 16.4 1.0 CD2 A:LEU99 4.2 21.1 1.0 O A:HOH351 4.4 36.1 1.0 O A:HOH356 4.4 38.6 1.0 CB A:HIS57 4.5 15.6 1.0 CE1 A:TYR94 4.7 18.0 1.0 CE2 A:TYR94 4.7 22.3 1.0 O A:THR96 4.8 25.9 1.0 C10 A:N7O1 4.8 18.0 1.0 C A:THR96 5.0 22.6 1.0 N A:THR96 5.0 20.3 1.0

J.Kervinen, C.Crysler, S.Bayoumy, M.C.Abad, J.Spurlino, I.Deckman, M.N.Greco, B.E.Maryanoff, L.De Garavilla. Potency Variation of Small-Molecule Chymase Inhibitors Across Species. Biochem. Pharmacol. V. 80 1033 2010.
ISSN: ISSN 1873-2968
PubMed: 20599788
DOI: 10.1016/J.BCP.2010.06.014