Fluorine in PDB 5m6n: Small Molecule Inhibitors of Iap

The structure of Small Molecule Inhibitors of Iap, PDB code: 5m6n was solved by P.A.Williams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.12 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	30.745, 70.130, 119.034, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 20.3

The structure of Small Molecule Inhibitors of Iap also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the Small Molecule Inhibitors of Iap (pdb code 5m6n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Small Molecule Inhibitors of Iap, PDB code: 5m6n:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Small Molecule Inhibitors of Iap


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Small Molecule Inhibitors of Iap within 5.0Å range: probe atom residue distance (Å) B Occ A:F1004 b:29.8 occ:0.80 F22 A:7H91004 0.0 29.8 0.8 C21 A:7H91004 1.4 22.7 0.8 C20 A:7H91004 2.3 15.9 0.8 C23 A:7H91004 2.4 27.2 0.8 H58 A:7H91004 2.6 16.3 0.8 H59 A:7H91004 2.6 26.7 0.8 O A:HOH1228 3.3 51.9 1.0 CG A:LYS299 3.4 33.5 0.5 O A:VAL298 3.4 20.9 1.0 CE A:LYS299 3.6 26.7 0.5 C19 A:7H91004 3.6 22.4 0.8 C24 A:7H91004 3.6 28.9 0.8 CB A:ASP297 3.7 22.0 1.0 CD A:LYS299 3.9 31.7 0.5 CG2 A:VAL292 3.9 28.0 1.0 CG A:LYS299 3.9 37.1 0.5 CG1 A:VAL292 3.9 27.6 1.0 C A:VAL298 4.0 21.0 1.0 O A:HOH1105 4.1 40.7 1.0 C18 A:7H91004 4.1 25.3 0.8 N A:VAL298 4.1 17.6 1.0 C A:ASP297 4.3 18.9 1.0 CG A:ASP297 4.3 25.0 1.0 CA A:GLY306 4.3 20.8 1.0 OD2 A:ASP297 4.4 28.3 1.0 CA A:ASP297 4.4 18.5 1.0 H57 A:7H91004 4.5 22.0 0.8 H60 A:7H91004 4.5 29.1 0.8 CB A:VAL292 4.5 27.7 1.0 CB A:LYS299 4.5 21.7 0.5 CA A:VAL298 4.6 16.9 1.0 N A:LYS299 4.7 19.6 1.0 NZ A:LYS299 4.7 32.0 0.5 CB A:LYS299 4.7 20.6 0.5 O A:ASP297 4.8 18.4 1.0 N A:LEU307 4.9 21.8 1.0 CA A:LYS299 4.9 18.6 0.5 CA A:LYS299 4.9 19.0 0.5 C A:GLY306 5.0 23.0 1.0

Fluorine binding site 2 out of 2 in the Small Molecule Inhibitors of Iap


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Small Molecule Inhibitors of Iap within 5.0Å range: probe atom residue distance (Å) B Occ B:F1005 b:33.8 occ:1.00 F22 B:7H91005 0.0 33.8 1.0 C21 B:7H91005 1.4 30.0 1.0 C23 B:7H91005 2.3 32.3 1.0 C20 B:7H91005 2.3 27.6 1.0 H59 B:7H91005 2.6 32.6 1.0 H58 B:7H91005 2.6 27.5 1.0 CG B:LYS299 3.5 27.2 1.0 CB B:ASP297 3.6 21.6 1.0 C24 B:7H91005 3.6 31.7 1.0 C19 B:7H91005 3.6 32.0 1.0 O B:VAL298 3.7 22.3 1.0 CG2 B:VAL292 3.7 24.5 1.0 CG1 B:VAL292 3.8 24.8 1.0 O B:HOH1136 3.9 27.6 1.0 CD B:LYS299 3.9 40.0 1.0 C18 B:7H91005 4.1 32.8 1.0 C B:VAL298 4.1 22.7 1.0 C B:ASP297 4.2 25.4 1.0 N B:VAL298 4.2 21.5 1.0 CG B:ASP297 4.3 26.3 1.0 OD2 B:ASP297 4.3 28.1 1.0 CA B:ASP297 4.3 21.0 1.0 CB B:VAL292 4.4 25.1 1.0 O B:HOH1210 4.4 61.6 1.0 H60 B:7H91005 4.5 32.3 1.0 H57 B:7H91005 4.5 32.6 1.0 O B:ASP297 4.6 24.4 1.0 CA B:GLY306 4.6 20.1 1.0 CA B:VAL298 4.7 20.0 1.0 N B:LYS299 4.7 18.6 1.0 CB B:LYS299 4.8 17.4 1.0 O B:HOH1205 4.8 60.8 1.0 NZ B:LYS299 4.9 45.6 1.0 CE B:LYS299 4.9 51.4 1.0 O B:HOH1137 5.0 45.3 1.0 NH2 B:ARG294 5.0 31.6 1.0

E.Tamanini, I.M.Buck, G.Chessari, E.Chiarparin, J.E.H.Day, M.Frederickson, C.M.Griffiths-Jones, K.Hearn, T.D.Heightman, A.Iqbal, C.N.Johnson, E.J.Lewis, V.Martins, T.Peakman, M.Reader, S.J.Rich, G.A.Ward, P.A.Williams, N.E.Wilsher. Discovery of A Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (CIAP1) and X-Linked Inhibitor of Apoptosis Protein (Xiap). J. Med. Chem. V. 60 4611 2017.
ISSN: ISSN 1520-4804
PubMed: 28492317
DOI: 10.1021/ACS.JMEDCHEM.6B01877