Fluorine in PDB 4n5g: Crystal Structure of Rxra Lbd Complexed with A Synthetic Modulator K8012

The structure of Crystal Structure of Rxra Lbd Complexed with A Synthetic Modulator K8012, PDB code: 4n5g was solved by A.E.Aleshin, Y.Su, X.Zhang, R.C.Liddington, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.00 / 2.11
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.585, 98.830, 110.579, 90.00, 99.02, 90.00
R / Rfree (%)	19.9 / 24.7

The binding sites of Fluorine atom in the Crystal Structure of Rxra Lbd Complexed with A Synthetic Modulator K8012 (pdb code 4n5g). 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 Rxra Lbd Complexed with A Synthetic Modulator K8012, PDB code: 4n5g:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Rxra Lbd Complexed with A Synthetic Modulator K8012


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 Rxra Lbd Complexed with A Synthetic Modulator K8012 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:52.6 occ:1.00 F21 A:K09501 0.0 52.6 1.0 C19 A:K09501 1.0 57.5 1.0 C20 A:K09501 2.1 44.7 1.0 C18 A:K09501 2.1 43.8 1.0 CA A:GLY443 3.2 48.6 1.0 C04 A:K09501 3.3 49.1 1.0 C17 A:K09501 3.3 37.6 1.0 CD1 A:PHE439 3.4 44.4 1.0 CA A:PHE439 3.6 38.6 1.0 C05 A:K09501 3.8 41.7 1.0 N A:GLY443 3.9 38.2 1.0 CB A:PHE439 3.9 37.2 1.0 CG A:PHE439 4.1 46.3 1.0 C A:GLY443 4.2 48.5 1.0 O A:PHE439 4.3 35.3 1.0 CE1 A:PHE439 4.4 47.2 1.0 N A:PHE439 4.4 35.2 1.0 C A:PHE439 4.5 40.1 1.0 O A:GLY443 4.7 51.8 1.0 O A:PHE438 4.7 36.0 1.0 C03 A:K09501 4.7 55.4 1.0 C A:ILE442 4.9 42.3 1.0 C A:PHE438 4.9 41.7 1.0 CG1 A:ILE442 5.0 47.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Rxra Lbd Complexed with A Synthetic Modulator K8012


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 Rxra Lbd Complexed with A Synthetic Modulator K8012 within 5.0Å range: probe atom residue distance (Å) B Occ D:F501 b:61.7 occ:1.00 F21 D:K09501 0.0 61.7 1.0 C19 D:K09501 1.0 59.0 1.0 C20 D:K09501 2.1 39.5 1.0 C18 D:K09501 2.1 49.0 1.0 CD2 D:PHE439 3.3 45.2 1.0 CA D:GLY443 3.3 49.3 1.0 C04 D:K09501 3.3 50.7 1.0 C17 D:K09501 3.3 37.4 1.0 CA D:PHE439 3.5 38.3 1.0 CB D:PHE439 3.8 33.0 1.0 C05 D:K09501 3.8 46.9 1.0 N D:GLY443 3.9 36.3 1.0 CG D:PHE439 4.0 47.2 1.0 CE2 D:PHE439 4.3 47.3 1.0 N D:PHE439 4.3 37.5 1.0 C D:GLY443 4.4 51.0 1.0 O D:PHE439 4.5 39.8 1.0 C D:PHE439 4.5 35.7 1.0 C03 D:K09501 4.7 47.8 1.0 O D:PHE438 4.8 39.0 1.0 O D:GLY443 4.8 47.3 1.0 C D:PHE438 4.9 42.7 1.0 C D:ILE442 4.9 42.1 1.0 CG1 D:ILE442 4.9 47.9 1.0

L.Chen, Z.G.Wang, A.E.Aleshin, F.Chen, J.Chen, F.Jiang, G.Alitongbieke, Z.Zeng, Y.Ma, M.Huang, H.Zhou, G.Cadwell, J.F.Zheng, P.Q.Huang, R.C.Liddington, X.K.Zhang, Y.Su. Sulindac-Derived Rxr Alpha Modulators Inhibit Cancer Cell Growth By Binding to A Novel Site. Chem.Biol. V. 21 596 2014.
ISSN: ISSN 1074-5521
PubMed: 24704507
DOI: 10.1016/J.CHEMBIOL.2014.02.017