Fluorine in PDB 8pwf: Crystal Structure of Vdr in Complex with Des-C-Ring and Aromatic-D- Ring Analog 2

The structure of Crystal Structure of Vdr in Complex with Des-C-Ring and Aromatic-D- Ring Analog 2, PDB code: 8pwf was solved by N.Rochel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.74 / 2.30
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	65.599, 65.599, 264.121, 90, 90, 120
R / Rfree (%)	20.6 / 26.5

The binding sites of Fluorine atom in the Crystal Structure of Vdr in Complex with Des-C-Ring and Aromatic-D- Ring Analog 2 (pdb code 8pwf). 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 Vdr in Complex with Des-C-Ring and Aromatic-D- Ring Analog 2, PDB code: 8pwf:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Vdr in Complex with Des-C-Ring and Aromatic-D- Ring Analog 2


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 Vdr in Complex with Des-C-Ring and Aromatic-D- Ring Analog 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:76.6 occ:1.00 F28 A:FVB501 0.0 76.6 1.0 C27 A:FVB501 1.3 87.4 1.0 F29 A:FVB501 2.1 84.4 1.0 F30 A:FVB501 2.1 83.7 1.0 C25 A:FVB501 2.4 79.0 1.0 F34 A:FVB501 2.4 86.7 1.0 C31 A:FVB501 2.7 82.8 1.0 O26 A:FVB501 2.9 74.2 1.0 F33 A:FVB501 3.2 78.3 1.0 CD1 A:LEU255 3.5 69.9 1.0 CD2 A:LEU440 3.6 68.5 1.0 CD1 A:LEU430 3.6 91.0 1.0 C24 A:FVB501 3.7 78.8 1.0 F32 A:FVB501 4.0 88.0 1.0 C23 A:FVB501 4.4 85.3 1.0 NE2 A:HIS333 4.5 80.4 1.0 CD2 A:TYR427 4.5 69.5 1.0 CE2 A:TYR427 4.8 77.1 1.0 O A:ALA331 4.9 83.2 1.0 CG A:LEU255 4.9 80.7 1.0 CG A:LEU440 4.9 68.7 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Vdr in Complex with Des-C-Ring and Aromatic-D- Ring Analog 2


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 Vdr in Complex with Des-C-Ring and Aromatic-D- Ring Analog 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:84.4 occ:1.00 F29 A:FVB501 0.0 84.4 1.0 C27 A:FVB501 1.3 87.4 1.0 F28 A:FVB501 2.1 76.6 1.0 F30 A:FVB501 2.2 83.7 1.0 C25 A:FVB501 2.4 79.0 1.0 F33 A:FVB501 2.7 78.3 1.0 C24 A:FVB501 2.9 78.8 1.0 C31 A:FVB501 3.0 82.8 1.0 F34 A:FVB501 3.4 86.7 1.0 C23 A:FVB501 3.4 85.3 1.0 N A:ALA259 3.5 69.5 1.0 O26 A:FVB501 3.6 74.2 1.0 CA A:ALA259 3.7 63.5 1.0 CD1 A:LEU255 3.8 69.9 1.0 C A:LEU258 3.9 71.1 1.0 CB A:LEU258 4.1 83.3 1.0 O A:LEU258 4.1 62.7 1.0 F32 A:FVB501 4.2 88.0 1.0 CB A:ALA259 4.2 77.9 1.0 O A:LEU255 4.5 71.8 1.0 CA A:LEU258 4.6 68.9 1.0 CD2 A:LEU440 4.7 68.5 1.0 C22 A:FVB501 4.8 79.6 1.0 NE2 A:HIS333 4.9 80.4 1.0 CG2 A:VAL262 4.9 62.8 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Vdr in Complex with Des-C-Ring and Aromatic-D- Ring Analog 2


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 Vdr in Complex with Des-C-Ring and Aromatic-D- Ring Analog 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:83.7 occ:1.00 F30 A:FVB501 0.0 83.7 1.0 C27 A:FVB501 1.3 87.4 1.0 F28 A:FVB501 2.1 76.6 1.0 F29 A:FVB501 2.2 84.4 1.0 C25 A:FVB501 2.4 79.0 1.0 O26 A:FVB501 2.7 74.2 1.0 C23 A:FVB501 3.0 85.3 1.0 NE2 A:HIS333 3.1 80.4 1.0 C24 A:FVB501 3.1 78.8 1.0 O A:ALA331 3.5 83.2 1.0 CD2 A:HIS333 3.6 89.7 1.0 CD1 A:LEU255 3.7 69.9 1.0 C31 A:FVB501 3.7 82.8 1.0 F34 A:FVB501 4.0 86.7 1.0 CD1 A:LEU430 4.0 91.0 1.0 F33 A:FVB501 4.2 78.3 1.0 CB A:ALA331 4.2 83.6 1.0 CE1 A:HIS333 4.2 82.8 1.0 C22 A:FVB501 4.5 79.6 1.0 C A:ALA331 4.5 85.2 1.0 F32 A:FVB501 4.8 88.0 1.0 CG A:HIS333 4.8 86.6 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Vdr in Complex with Des-C-Ring and Aromatic-D- Ring Analog 2


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 Vdr in Complex with Des-C-Ring and Aromatic-D- Ring Analog 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:88.0 occ:1.00 F32 A:FVB501 0.0 88.0 1.0 C31 A:FVB501 1.3 82.8 1.0 F34 A:FVB501 2.1 86.7 1.0 F33 A:FVB501 2.2 78.3 1.0 C25 A:FVB501 2.4 79.0 1.0 O26 A:FVB501 2.8 74.2 1.0 C24 A:FVB501 2.9 78.8 1.0 CE2 A:PHE448 3.1 76.1 1.0 NE2 A:HIS423 3.3 75.1 1.0 CD2 A:PHE448 3.4 72.0 1.0 CE1 A:HIS423 3.5 82.7 1.0 C27 A:FVB501 3.7 87.4 1.0 CZ A:PHE448 3.9 89.0 1.0 F28 A:FVB501 4.0 76.6 1.0 CG1 A:VAL262 4.0 72.3 1.0 F29 A:FVB501 4.2 84.4 1.0 CD2 A:TYR427 4.3 69.5 1.0 C23 A:FVB501 4.3 85.3 1.0 CG A:PHE448 4.5 76.3 1.0 CG1 A:VAL444 4.6 63.4 1.0 CE2 A:TYR427 4.6 77.1 1.0 CD1 A:ILE296 4.6 68.4 1.0 CD2 A:HIS423 4.6 86.6 1.0 CB A:VAL262 4.7 66.2 1.0 CG2 A:VAL262 4.7 62.8 1.0 F30 A:FVB501 4.8 83.7 1.0 ND1 A:HIS423 4.8 85.1 1.0 CE1 A:PHE448 4.9 87.9 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Vdr in Complex with Des-C-Ring and Aromatic-D- Ring Analog 2


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 Vdr in Complex with Des-C-Ring and Aromatic-D- Ring Analog 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:78.3 occ:1.00 F33 A:FVB501 0.0 78.3 1.0 C31 A:FVB501 1.3 82.8 1.0 F34 A:FVB501 2.1 86.7 1.0 F32 A:FVB501 2.2 88.0 1.0 C25 A:FVB501 2.4 79.0 1.0 F29 A:FVB501 2.7 84.4 1.0 C24 A:FVB501 2.8 78.8 1.0 C27 A:FVB501 2.9 87.4 1.0 F28 A:FVB501 3.2 76.6 1.0 CG1 A:VAL262 3.5 72.3 1.0 O26 A:FVB501 3.6 74.2 1.0 CB A:VAL262 3.6 66.2 1.0 CG2 A:VAL262 3.9 62.8 1.0 CG1 A:VAL444 4.0 63.4 1.0 CG2 A:VAL444 4.1 67.0 1.0 F30 A:FVB501 4.2 83.7 1.0 CA A:ALA259 4.2 63.5 1.0 C23 A:FVB501 4.3 85.3 1.0 CE2 A:PHE448 4.5 76.1 1.0 O A:LEU258 4.6 62.7 1.0 CB A:VAL444 4.7 63.0 1.0 CD2 A:PHE448 4.8 72.0 1.0 N A:ALA259 4.8 69.5 1.0 O A:ALA259 4.8 66.5 1.0 CB A:ALA259 4.9 77.9 1.0 C A:LEU258 5.0 71.1 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Vdr in Complex with Des-C-Ring and Aromatic-D- Ring Analog 2


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 Vdr in Complex with Des-C-Ring and Aromatic-D- Ring Analog 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:86.7 occ:1.00 F34 A:FVB501 0.0 86.7 1.0 C31 A:FVB501 1.3 82.8 1.0 F32 A:FVB501 2.1 88.0 1.0 F33 A:FVB501 2.1 78.3 1.0 C25 A:FVB501 2.4 79.0 1.0 F28 A:FVB501 2.4 76.6 1.0 C27 A:FVB501 2.8 87.4 1.0 O26 A:FVB501 2.8 74.2 1.0 CD2 A:TYR427 3.3 69.5 1.0 CE2 A:TYR427 3.3 77.1 1.0 F29 A:FVB501 3.4 84.4 1.0 CG1 A:VAL444 3.6 63.4 1.0 C24 A:FVB501 3.7 78.8 1.0 F30 A:FVB501 4.0 83.7 1.0 CD2 A:LEU440 4.2 68.5 1.0 CD2 A:PHE448 4.3 72.0 1.0 CE2 A:PHE448 4.5 76.1 1.0 CG A:TYR427 4.6 76.6 1.0 NE2 A:HIS423 4.6 75.1 1.0 CZ A:TYR427 4.6 77.5 1.0 CE1 A:HIS423 4.9 82.7 1.0 CB A:VAL444 4.9 63.0 1.0 C23 A:FVB501 5.0 85.3 1.0 CG2 A:VAL444 5.0 67.0 1.0

N.Rochel, N.Rochel. N/A N/A.