Fluorine in PDB 4rup: Crystal Structure of Zvdr L337H Mutant-GEMINI72 Complex

The structure of Crystal Structure of Zvdr L337H Mutant-GEMINI72 Complex, PDB code: 4rup was solved by T.Huet, D.Moras, N.Rochel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.97 / 2.75
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	65.741, 65.741, 263.851, 90.00, 90.00, 120.00
R / Rfree (%)	20.3 / 25.3

The binding sites of Fluorine atom in the Crystal Structure of Zvdr L337H Mutant-GEMINI72 Complex (pdb code 4rup). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Zvdr L337H Mutant-GEMINI72 Complex, PDB code: 4rup:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Zvdr L337H Mutant-GEMINI72 Complex


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 Zvdr L337H Mutant-GEMINI72 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:48.7 occ:1.00 F1 A:H97501 0.0 48.7 1.0 C26 A:H97501 1.3 49.3 1.0 F3 A:H97501 2.1 51.4 1.0 F2 A:H97501 2.1 48.6 1.0 C24 A:H97501 2.3 48.4 1.0 O3 A:H97501 2.6 49.6 1.0 C23 A:H97501 2.9 50.3 1.0 NE2 A:HIS333 3.0 63.1 1.0 O A:ALA331 3.3 58.2 1.0 CD1 A:LEU430 3.4 53.1 1.0 CD2 A:HIS333 3.4 65.9 1.0 C25 A:H97501 3.7 44.2 1.0 C22 A:H97501 3.7 50.9 1.0 CD1 A:LEU255 4.0 36.5 1.0 F4 A:H97501 4.0 39.5 1.0 F5 A:H97501 4.0 41.2 1.0 CE1 A:HIS333 4.1 62.4 1.0 CB A:ALA331 4.3 37.8 1.0 C A:ALA331 4.3 54.3 1.0 CG A:HIS333 4.6 66.1 1.0 F6 A:H97501 4.7 48.3 1.0 CG A:LEU430 4.8 50.4 1.0 CA A:ALA331 4.9 43.9 1.0 ND1 A:HIS333 4.9 64.9 1.0 C21 A:H97501 5.0 53.4 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Zvdr L337H Mutant-GEMINI72 Complex


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 Zvdr L337H Mutant-GEMINI72 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:48.6 occ:1.00 F2 A:H97501 0.0 48.6 1.0 C26 A:H97501 1.3 49.3 1.0 F1 A:H97501 2.1 48.7 1.0 F3 A:H97501 2.2 51.4 1.0 C24 A:H97501 2.3 48.4 1.0 F4 A:H97501 2.5 39.5 1.0 C25 A:H97501 2.8 44.2 1.0 O3 A:H97501 2.9 49.6 1.0 F5 A:H97501 3.0 41.2 1.0 CD1 A:LEU430 3.4 53.1 1.0 C23 A:H97501 3.6 50.3 1.0 CD1 A:LEU255 3.6 36.5 1.0 CD2 A:LEU440 3.6 34.1 1.0 F6 A:H97501 4.0 48.3 1.0 CD1 A:TYR427 4.3 41.5 1.0 CE1 A:TYR427 4.5 40.9 1.0 C22 A:H97501 4.7 50.9 1.0 NE2 A:HIS333 4.7 63.1 1.0 O A:ALA331 4.8 58.2 1.0 CG A:LEU430 4.9 50.4 1.0 CG A:LEU440 5.0 32.7 1.0 CG A:LEU255 5.0 38.6 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Zvdr L337H Mutant-GEMINI72 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Zvdr L337H Mutant-GEMINI72 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:51.4 occ:1.00 F3 A:H97501 0.0 51.4 1.0 C26 A:H97501 1.3 49.3 1.0 F1 A:H97501 2.1 48.7 1.0 F2 A:H97501 2.2 48.6 1.0 C24 A:H97501 2.3 48.4 1.0 F5 A:H97501 2.6 41.2 1.0 C23 A:H97501 2.7 50.3 1.0 C25 A:H97501 3.0 44.2 1.0 C22 A:H97501 3.4 50.9 1.0 CD1 A:LEU255 3.5 36.5 1.0 O3 A:H97501 3.5 49.6 1.0 F4 A:H97501 3.6 39.5 1.0 F6 A:H97501 4.1 48.3 1.0 N A:ALA259 4.1 31.7 1.0 CA A:ALA259 4.3 32.4 1.0 CB A:LEU258 4.3 39.5 1.0 C A:LEU258 4.4 38.3 1.0 C21 A:H97501 4.6 53.4 1.0 CB A:ALA331 4.6 37.8 1.0 CB A:ALA259 4.6 33.8 1.0 NE2 A:HIS333 4.6 63.1 1.0 O A:ALA331 4.7 58.2 1.0 O A:LEU258 4.7 44.0 1.0 O A:LEU255 4.7 34.2 1.0 CD1 A:LEU430 4.9 53.1 1.0 CG2 A:VAL262 5.0 32.2 1.0 CD2 A:HIS333 5.0 65.9 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Zvdr L337H Mutant-GEMINI72 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Zvdr L337H Mutant-GEMINI72 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:39.5 occ:1.00 F4 A:H97501 0.0 39.5 1.0 C25 A:H97501 1.3 44.2 1.0 F5 A:H97501 2.1 41.2 1.0 F6 A:H97501 2.2 48.3 1.0 C24 A:H97501 2.3 48.4 1.0 F2 A:H97501 2.5 48.6 1.0 O3 A:H97501 2.7 49.6 1.0 C26 A:H97501 2.9 49.3 1.0 CD1 A:TYR427 3.4 41.5 1.0 CE1 A:TYR427 3.4 40.9 1.0 C23 A:H97501 3.6 50.3 1.0 F3 A:H97501 3.6 51.4 1.0 CG1 A:VAL444 3.7 24.2 1.0 CE1 A:PHE448 3.9 36.0 1.0 CD1 A:PHE448 3.9 33.7 1.0 F1 A:H97501 4.0 48.7 1.0 NE2 A:HIS423 4.2 34.7 1.0 CD2 A:LEU440 4.6 34.1 1.0 CG A:TYR427 4.6 39.5 1.0 CZ A:TYR427 4.6 39.5 1.0 C22 A:H97501 4.7 50.9 1.0 CE1 A:HIS423 4.8 37.9 1.0 CG1 A:VAL262 4.9 27.0 1.0 CB A:VAL444 5.0 27.0 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Zvdr L337H Mutant-GEMINI72 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Zvdr L337H Mutant-GEMINI72 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:41.2 occ:1.00 F5 A:H97501 0.0 41.2 1.0 C25 A:H97501 1.3 44.2 1.0 F4 A:H97501 2.1 39.5 1.0 F6 A:H97501 2.2 48.3 1.0 C24 A:H97501 2.3 48.4 1.0 F3 A:H97501 2.6 51.4 1.0 C26 A:H97501 2.7 49.3 1.0 C23 A:H97501 2.9 50.3 1.0 F2 A:H97501 3.0 48.6 1.0 CG2 A:VAL262 3.5 32.2 1.0 CB A:VAL262 3.5 30.9 1.0 O3 A:H97501 3.6 49.6 1.0 C22 A:H97501 3.7 50.9 1.0 CG1 A:VAL262 3.7 27.0 1.0 F1 A:H97501 4.0 48.7 1.0 CA A:ALA259 4.1 32.4 1.0 O A:LEU258 4.4 44.0 1.0 CG1 A:VAL444 4.5 24.2 1.0 N A:ALA259 4.6 31.7 1.0 CE1 A:PHE448 4.7 36.0 1.0 CB A:ALA259 4.7 33.8 1.0 C A:LEU258 4.7 38.3 1.0 CG2 A:VAL444 4.8 31.1 1.0 C21 A:H97501 4.9 53.4 1.0 O A:ALA259 4.9 34.3 1.0 CA A:VAL262 5.0 34.2 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Zvdr L337H Mutant-GEMINI72 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Zvdr L337H Mutant-GEMINI72 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:48.3 occ:1.00 F6 A:H97501 0.0 48.3 1.0 C25 A:H97501 1.3 44.2 1.0 F4 A:H97501 2.2 39.5 1.0 F5 A:H97501 2.2 41.2 1.0 C24 A:H97501 2.3 48.4 1.0 C23 A:H97501 2.7 50.3 1.0 O3 A:H97501 2.8 49.6 1.0 NE2 A:HIS423 3.2 34.7 1.0 CE1 A:PHE448 3.4 36.0 1.0 C22 A:H97501 3.5 50.9 1.0 CG1 A:VAL262 3.6 27.0 1.0 C26 A:H97501 3.7 49.3 1.0 CE1 A:HIS423 3.9 37.9 1.0 CG2 A:VAL262 3.9 32.2 1.0 CZ A:PHE448 4.0 38.3 1.0 F2 A:H97501 4.0 48.6 1.0 CD1 A:PHE448 4.1 33.7 1.0 F3 A:H97501 4.1 51.4 1.0 CB A:VAL262 4.2 30.9 1.0 CD2 A:HIS423 4.3 41.3 1.0 CD1 A:ILE296 4.4 34.9 1.0 F1 A:H97501 4.7 48.7 1.0 C21 A:H97501 4.7 53.4 1.0 C27 A:H97501 4.8 48.5 1.0 CD1 A:TYR427 4.9 41.5 1.0 CG1 A:VAL444 4.9 24.2 1.0

T.Huet, G.Laverny, F.Ciesielski, F.Molnar, T.G.Ramamoorthy, A.Y.Belorusova, P.Antony, N.Potier, D.Metzger, D.Moras, N.Rochel. A Vitamin D Receptor Selectively Activated By Gemini Analogs Reveals Ligand Dependent and Independent Effects. Cell Rep V. 10 516 2015.
ISSN: ESSN 2211-1247
PubMed: 25620699
DOI: 10.1016/J.CELREP.2014.12.045