Fluorine in PDB 3zra: Structural Basis For Agonism and Antagonism For A Set of Chemically Related Progesterone Receptor Modulators

The structure of Structural Basis For Agonism and Antagonism For A Set of Chemically Related Progesterone Receptor Modulators, PDB code: 3zra was solved by S.J.Lusher, H.C.A.Raaijmakers, D.Vu-Pham, K.Dechering, T.Wai Lam, A.R.Brown, N.M.Hamilton, O.Nimz, R.Azevedo, R.Mcguire, A.Oubrie, J.Devlieg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.12 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.305, 64.114, 69.932, 90.00, 96.53, 90.00
R / Rfree (%)	21.2 / 24.8

The structure of Structural Basis For Agonism and Antagonism For A Set of Chemically Related Progesterone Receptor Modulators also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Structural Basis For Agonism and Antagonism For A Set of Chemically Related Progesterone Receptor Modulators (pdb code 3zra). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structural Basis For Agonism and Antagonism For A Set of Chemically Related Progesterone Receptor Modulators, PDB code: 3zra:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structural Basis For Agonism and Antagonism For A Set of Chemically Related Progesterone Receptor Modulators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Basis For Agonism and Antagonism For A Set of Chemically Related Progesterone Receptor Modulators within 5.0Å range: probe atom residue distance (Å) B Occ A:F1000 b:50.0 occ:1.00 F2 A:ORB1000 0.0 50.0 1.0 C2 A:ORB1000 1.3 47.9 1.0 C3 A:ORB1000 2.3 48.3 1.0 C1 A:ORB1000 2.4 47.5 1.0 CA A:VAL760 3.1 33.0 1.0 CB A:VAL760 3.1 33.2 1.0 CG2 A:VAL760 3.3 34.9 1.0 N A:VAL760 3.6 32.4 1.0 CD2 A:LEU763 3.6 35.7 1.0 N6 A:ORB1000 3.6 48.1 1.0 C4 A:ORB1000 3.6 48.7 1.0 SD A:MET801 3.8 44.2 1.0 C A:MET759 3.9 33.1 1.0 O A:MET759 4.0 33.3 1.0 C5 A:ORB1000 4.1 48.4 1.0 CB A:LEU763 4.2 35.1 1.0 CG A:MET801 4.3 41.8 1.0 C A:VAL760 4.4 32.8 1.0 CG A:LEU763 4.6 35.6 1.0 CG1 A:VAL760 4.6 33.0 1.0 CD1 A:LEU887 4.7 34.9 1.0 O A:VAL760 4.8 33.4 1.0 C7 A:ORB1000 4.8 47.6 1.0 CB A:MET759 4.8 32.9 1.0 CB A:MET801 4.9 42.3 1.0

Fluorine binding site 2 out of 2 in the Structural Basis For Agonism and Antagonism For A Set of Chemically Related Progesterone Receptor Modulators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Basis For Agonism and Antagonism For A Set of Chemically Related Progesterone Receptor Modulators within 5.0Å range: probe atom residue distance (Å) B Occ B:F1000 b:41.1 occ:1.00 F2 B:ORB1000 0.0 41.1 1.0 C2 B:ORB1000 1.3 37.7 1.0 C3 B:ORB1000 2.3 38.2 1.0 C1 B:ORB1000 2.4 36.5 1.0 CB B:VAL760 3.1 23.6 1.0 CG2 B:VAL760 3.3 23.4 1.0 CA B:VAL760 3.3 23.0 1.0 SD B:MET801 3.4 27.4 1.0 C4 B:ORB1000 3.6 38.0 1.0 CD2 B:LEU887 3.6 27.3 1.0 N6 B:ORB1000 3.6 38.1 1.0 N B:VAL760 3.6 22.6 1.0 C5 B:ORB1000 4.0 37.7 1.0 C B:MET759 4.2 22.4 1.0 CD2 B:LEU763 4.2 22.9 1.0 CG B:MET801 4.4 26.8 1.0 CG1 B:VAL760 4.5 23.1 1.0 O B:MET759 4.5 22.3 1.0 CB B:MET759 4.7 23.6 1.0 C7 B:ORB1000 4.7 36.3 1.0 O B:MET756 4.7 22.9 1.0 CG B:LEU887 4.7 27.0 1.0 C B:VAL760 4.7 22.9 1.0 SD B:MET756 4.7 32.4 1.0 C12 B:ORB1000 4.9 36.0 1.0 CE B:MET801 4.9 25.9 1.0 CE B:MET759 4.9 32.8 1.0 CB B:LEU763 4.9 22.5 1.0

S.J.Lusher, H.C.Raaijmakers, D.Vu-Pham, K.Dechering, T.W.Lam, A.R.Brown, N.M.Hamilton, O.Nimz, R.Bosch, R.Mcguire, A.Oubrie, J.De Vlieg. Structural Basis For Agonism and Antagonism For A Set of Chemically Related Progesterone Receptor Modulators. J. Biol. Chem. V. 286 35079 2011.
ISSN: ESSN 1083-351X
PubMed: 21849509
DOI: 10.1074/JBC.M111.273029