Fluorine in PDB 8pwd: Crystal Structure of Vdr in Complex Des-C-Ring and Aromatic-D-Ring Analog 3C

The structure of Crystal Structure of Vdr in Complex Des-C-Ring and Aromatic-D-Ring Analog 3C, PDB code: 8pwd was solved by N.Rochel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.17 / 2.80
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.633, 66.633, 265.644, 90, 90, 120
R / Rfree (%)	20.3 / 27.4

The binding sites of Fluorine atom in the Crystal Structure of Vdr in Complex Des-C-Ring and Aromatic-D-Ring Analog 3C (pdb code 8pwd). 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 Des-C-Ring and Aromatic-D-Ring Analog 3C, PDB code: 8pwd:
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 Des-C-Ring and Aromatic-D-Ring Analog 3C


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 Des-C-Ring and Aromatic-D-Ring Analog 3C within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:94.9 occ:1.00 F29 A:FT9501 0.0 94.9 1.0 C28 A:FT9501 1.3 98.7 1.0 F31 A:FT9501 2.1 104.0 1.0 F30 A:FT9501 2.1 98.4 1.0 F35 A:FT9501 2.3 93.8 1.0 C12 A:FT9501 2.4 96.1 1.0 C32 A:FT9501 2.7 96.2 1.0 C11 A:FT9501 2.9 94.7 1.0 F33 A:FT9501 3.3 96.1 1.0 O13 A:FT9501 3.5 97.4 1.0 CD1 A:LEU255 3.6 88.1 1.0 F34 A:FT9501 3.9 99.7 1.0 N A:ALA259 4.2 83.3 1.0 CA A:ALA259 4.3 80.8 1.0 C10 A:FT9501 4.4 103.8 1.0 CB A:ALA259 4.4 81.0 1.0 CD2 A:LEU440 4.4 79.7 1.0 O A:ALA331 4.6 107.5 1.0 CB A:LEU258 4.7 92.2 1.0 C A:LEU258 4.7 83.2 1.0 O A:LEU255 4.8 91.8 1.0 NE2 A:HIS333 4.9 105.7 1.0

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


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 Des-C-Ring and Aromatic-D-Ring Analog 3C within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:98.4 occ:1.00 F30 A:FT9501 0.0 98.4 1.0 C28 A:FT9501 1.3 98.7 1.0 F29 A:FT9501 2.1 94.9 1.0 F31 A:FT9501 2.2 104.0 1.0 C12 A:FT9501 2.4 96.1 1.0 C11 A:FT9501 2.7 94.7 1.0 NE2 A:HIS333 2.9 105.7 1.0 O13 A:FT9501 3.0 97.4 1.0 O A:ALA331 3.4 107.5 1.0 CD2 A:HIS333 3.4 110.5 1.0 C32 A:FT9501 3.7 96.2 1.0 F35 A:FT9501 3.9 93.8 1.0 C10 A:FT9501 4.0 103.8 1.0 CE1 A:HIS333 4.1 107.9 1.0 F33 A:FT9501 4.2 96.1 1.0 CD1 A:LEU255 4.3 88.1 1.0 CB A:ALA331 4.5 102.7 1.0 C A:ALA331 4.5 111.9 1.0 CG A:HIS333 4.6 115.4 1.0 F34 A:FT9501 4.7 99.7 1.0 CD2 A:LEU430 4.8 100.2 1.0 ND1 A:HIS333 4.9 113.5 1.0

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


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 Des-C-Ring and Aromatic-D-Ring Analog 3C within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:104.0 occ:1.00 F31 A:FT9501 0.0 104.0 1.0 C28 A:FT9501 1.3 98.7 1.0 F29 A:FT9501 2.1 94.9 1.0 F30 A:FT9501 2.2 98.4 1.0 C12 A:FT9501 2.4 96.1 1.0 O13 A:FT9501 2.6 97.4 1.0 F33 A:FT9501 2.8 96.1 1.0 C32 A:FT9501 3.0 96.2 1.0 F35 A:FT9501 3.3 93.8 1.0 C11 A:FT9501 3.6 94.7 1.0 CD2 A:LEU430 4.0 100.2 1.0 NE2 A:HIS333 4.0 105.7 1.0 CD1 A:TYR427 4.1 90.7 1.0 F34 A:FT9501 4.2 99.7 1.0 CD1 A:LEU255 4.4 88.1 1.0 CE1 A:TYR427 4.4 87.8 1.0 O A:ALA331 4.5 107.5 1.0 CD2 A:LEU440 4.6 79.7 1.0 CE1 A:HIS333 4.7 107.9 1.0 C10 A:FT9501 4.8 103.8 1.0 CD2 A:HIS333 4.9 110.5 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Vdr in Complex Des-C-Ring and Aromatic-D-Ring Analog 3C


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 Des-C-Ring and Aromatic-D-Ring Analog 3C within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:96.1 occ:1.00 F33 A:FT9501 0.0 96.1 1.0 C32 A:FT9501 1.3 96.2 1.0 F34 A:FT9501 2.1 99.7 1.0 F35 A:FT9501 2.2 93.8 1.0 C12 A:FT9501 2.4 96.1 1.0 O13 A:FT9501 2.6 97.4 1.0 F31 A:FT9501 2.8 104.0 1.0 C28 A:FT9501 2.9 98.7 1.0 F29 A:FT9501 3.3 94.9 1.0 CE1 A:TYR427 3.3 87.8 1.0 CD1 A:TYR427 3.4 90.7 1.0 CG1 A:VAL444 3.6 75.4 1.0 C11 A:FT9501 3.7 94.7 1.0 CE2 A:PHE448 3.8 79.8 1.0 CD2 A:PHE448 4.0 81.6 1.0 F30 A:FT9501 4.2 98.4 1.0 C10 A:FT9501 4.4 103.8 1.0 NE2 A:HIS423 4.5 87.6 1.0 CZ A:TYR427 4.6 90.2 1.0 CD2 A:LEU440 4.7 79.7 1.0 CG A:TYR427 4.8 89.8 1.0 CG2 A:VAL444 4.8 71.3 1.0 CB A:VAL444 4.8 72.0 1.0 CE1 A:HIS423 4.9 91.0 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Vdr in Complex Des-C-Ring and Aromatic-D-Ring Analog 3C


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 Des-C-Ring and Aromatic-D-Ring Analog 3C within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:99.7 occ:1.00 F34 A:FT9501 0.0 99.7 1.0 C32 A:FT9501 1.3 96.2 1.0 F35 A:FT9501 2.1 93.8 1.0 F33 A:FT9501 2.1 96.1 1.0 C12 A:FT9501 2.4 96.1 1.0 C11 A:FT9501 2.9 94.7 1.0 O13 A:FT9501 2.9 97.4 1.0 C10 A:FT9501 3.0 103.8 1.0 CG1 A:VAL262 3.3 80.3 1.0 CE2 A:PHE448 3.4 79.8 1.0 CB A:VAL262 3.6 83.5 1.0 C9 A:FT9501 3.6 104.2 1.0 CG2 A:VAL262 3.6 84.0 1.0 C28 A:FT9501 3.7 98.7 1.0 F29 A:FT9501 3.9 94.9 1.0 CZ A:PHE448 4.1 87.3 1.0 CD2 A:PHE448 4.2 81.6 1.0 NE2 A:HIS423 4.2 87.6 1.0 F31 A:FT9501 4.2 104.0 1.0 C8 A:FT9501 4.5 106.8 1.0 CG1 A:VAL444 4.6 75.4 1.0 CE1 A:HIS423 4.7 91.0 1.0 F30 A:FT9501 4.7 98.4 1.0 CG2 A:VAL444 4.7 71.3 1.0 CD1 A:ILE296 5.0 91.6 1.0

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


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 Des-C-Ring and Aromatic-D-Ring Analog 3C within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:93.8 occ:1.00 F35 A:FT9501 0.0 93.8 1.0 C32 A:FT9501 1.3 96.2 1.0 F34 A:FT9501 2.1 99.7 1.0 F33 A:FT9501 2.2 96.1 1.0 F29 A:FT9501 2.3 94.9 1.0 C12 A:FT9501 2.4 96.1 1.0 C28 A:FT9501 2.7 98.7 1.0 C11 A:FT9501 2.9 94.7 1.0 F31 A:FT9501 3.3 104.0 1.0 O13 A:FT9501 3.5 97.4 1.0 CA A:ALA259 3.7 80.8 1.0 F30 A:FT9501 3.9 98.4 1.0 C10 A:FT9501 3.9 103.8 1.0 CB A:VAL262 4.0 83.5 1.0 CB A:ALA259 4.1 81.0 1.0 CG2 A:VAL262 4.1 84.0 1.0 N A:ALA259 4.2 83.3 1.0 CG1 A:VAL444 4.4 75.4 1.0 CG1 A:VAL262 4.4 80.3 1.0 O A:LEU258 4.4 85.0 1.0 CG2 A:VAL444 4.5 71.3 1.0 C A:LEU258 4.6 83.2 1.0 CD2 A:LEU440 4.6 79.7 1.0 O A:ALA259 4.7 76.0 1.0 C A:ALA259 4.7 79.1 1.0 C9 A:FT9501 4.9 104.2 1.0

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