Fluorine in PDB 3o1e: Structure-Function of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097.

The structure of Structure-Function of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097., PDB code: 3o1e 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)	24.79 / 2.50
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	65.842, 65.842, 263.718, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 27.2

The binding sites of Fluorine atom in the Structure-Function of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097. (pdb code 3o1e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structure-Function of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097., PDB code: 3o1e:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Structure-Function of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure-Function of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:78.2 occ:1.00 F1 A:H971 0.0 78.2 1.0 C26 A:H971 1.3 75.8 1.0 F2 A:H971 2.2 84.4 1.0 C24 A:H971 2.2 61.7 1.0 F3 A:H971 2.2 75.7 1.0 O3 A:H971 2.3 51.0 1.0 F4 A:H971 2.6 61.4 1.0 C25 A:H971 3.0 60.9 1.0 C23 A:H971 3.4 62.2 1.0 F6 A:H971 3.7 45.5 1.0 CD2 A:LEU430 3.8 62.4 0.0 NE2 A:HIS333 3.8 0.8 1.0 CD1 A:LEU255 3.8 50.2 1.0 F5 A:H971 4.0 69.6 1.0 O A:ALA331 4.2 96.4 1.0 CE1 A:HIS333 4.3 0.8 1.0 C22 A:H971 4.5 58.7 1.0 CD2 A:LEU440 4.7 38.8 1.0 CD2 A:HIS333 4.8 0.9 1.0 CD1 A:TYR427 4.9 50.4 1.0 CG A:LEU430 5.0 63.0 1.0

Fluorine binding site 2 out of 6 in the Structure-Function of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure-Function of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:84.4 occ:1.00 F2 A:H971 0.0 84.4 1.0 C26 A:H971 1.3 75.8 1.0 F1 A:H971 2.2 78.2 1.0 F3 A:H971 2.2 75.7 1.0 C24 A:H971 2.3 61.7 1.0 C23 A:H971 2.5 62.2 1.0 NE2 A:HIS333 2.7 0.8 1.0 O3 A:H971 3.0 51.0 1.0 C22 A:H971 3.2 58.7 1.0 C25 A:H971 3.5 60.9 1.0 CD2 A:HIS333 3.6 0.9 1.0 CE1 A:HIS333 3.8 0.8 1.0 F6 A:H971 3.8 45.5 1.0 F4 A:H971 3.9 61.4 1.0 C27 A:H971 4.0 67.5 1.0 O A:ALA331 4.2 96.4 1.0 CB A:ALA331 4.3 81.5 1.0 C21 A:H971 4.3 58.2 1.0 C20 A:H971 4.3 62.1 1.0 CD1 A:LEU255 4.5 50.2 1.0 F5 A:H971 4.6 69.6 1.0 C28 A:H971 4.7 72.0 1.0 CG A:HIS333 4.8 1.0 1.0 ND1 A:HIS333 4.9 0.9 1.0

Fluorine binding site 3 out of 6 in the Structure-Function of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure-Function of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:75.7 occ:1.00 F3 A:H971 0.0 75.7 1.0 C26 A:H971 1.3 75.8 1.0 F2 A:H971 2.2 84.4 1.0 F1 A:H971 2.2 78.2 1.0 F6 A:H971 2.3 45.5 1.0 C24 A:H971 2.3 61.7 1.0 C25 A:H971 2.5 60.9 1.0 F4 A:H971 2.6 61.4 1.0 C23 A:H971 3.0 62.2 1.0 O3 A:H971 3.4 51.0 1.0 CD1 A:LEU255 3.6 50.2 1.0 F5 A:H971 3.8 69.6 1.0 C22 A:H971 3.9 58.7 1.0 N A:ALA259 4.3 43.8 1.0 CA A:ALA259 4.3 41.4 1.0 CB A:ALA259 4.6 41.8 1.0 CD2 A:LEU440 4.6 38.8 1.0 C A:LEU258 4.6 44.1 1.0 CB A:LEU258 4.6 46.7 1.0 CG2 A:VAL262 4.7 37.5 1.0 NE2 A:HIS333 4.8 0.8 1.0 O A:LEU258 4.9 50.0 1.0

Fluorine binding site 4 out of 6 in the Structure-Function of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure-Function of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:61.4 occ:1.00 F4 A:H971 0.0 61.4 1.0 C25 A:H971 1.3 60.9 1.0 F6 A:H971 2.1 45.5 1.0 F5 A:H971 2.2 69.6 1.0 C24 A:H971 2.3 61.7 1.0 F3 A:H971 2.6 75.7 1.0 F1 A:H971 2.6 78.2 1.0 C26 A:H971 2.6 75.8 1.0 O3 A:H971 2.7 51.0 1.0 CD2 A:LEU440 3.6 38.8 1.0 C23 A:H971 3.6 62.2 1.0 CD1 A:TYR427 3.7 50.4 1.0 F2 A:H971 3.9 84.4 1.0 CG1 A:VAL444 3.9 37.2 1.0 CE1 A:TYR427 3.9 41.2 1.0 CD1 A:LEU440 4.5 36.2 1.0 CG A:LEU440 4.6 41.5 1.0 C22 A:H971 4.7 58.7 1.0 NE2 A:HIS423 4.8 59.4 1.0 CD1 A:PHE448 4.8 39.8 1.0 CD1 A:LEU255 4.9 50.2 1.0 CG A:TYR427 4.9 46.9 1.0 CE1 A:PHE448 5.0 40.9 1.0

Fluorine binding site 5 out of 6 in the Structure-Function of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure-Function of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:69.6 occ:1.00 F5 A:H971 0.0 69.6 1.0 C25 A:H971 1.3 60.9 1.0 F4 A:H971 2.2 61.4 1.0 F6 A:H971 2.2 45.5 1.0 C24 A:H971 2.3 61.7 1.0 O3 A:H971 2.7 51.0 1.0 C23 A:H971 2.9 62.2 1.0 NE2 A:HIS423 3.1 59.4 1.0 CE1 A:PHE448 3.1 40.9 1.0 CD1 A:PHE448 3.3 39.8 1.0 C26 A:H971 3.6 75.8 1.0 CE1 A:HIS423 3.6 60.6 1.0 CD1 A:TYR427 3.6 50.4 1.0 C22 A:H971 3.8 58.7 1.0 F3 A:H971 3.8 75.7 1.0 F1 A:H971 4.0 78.2 1.0 CG1 A:VAL444 4.0 37.2 1.0 CE1 A:TYR427 4.1 41.2 1.0 CZ A:PHE448 4.2 41.6 1.0 CG1 A:VAL262 4.3 34.6 1.0 CD2 A:HIS423 4.3 55.0 1.0 CG A:PHE448 4.4 39.6 1.0 F2 A:H971 4.6 84.4 1.0 CG A:TYR427 4.6 46.9 1.0 CB A:TYR427 4.9 49.8 1.0 ND1 A:HIS423 4.9 59.4 1.0 CB A:VAL262 4.9 37.0 1.0 CG2 A:VAL262 5.0 37.5 1.0

Fluorine binding site 6 out of 6 in the Structure-Function of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure-Function of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:45.5 occ:1.00 F6 A:H971 0.0 45.5 1.0 C25 A:H971 1.3 60.9 1.0 F4 A:H971 2.1 61.4 1.0 F5 A:H971 2.2 69.6 1.0 F3 A:H971 2.3 75.7 1.0 C24 A:H971 2.3 61.7 1.0 C23 A:H971 2.8 62.2 1.0 C26 A:H971 2.8 75.8 1.0 CG2 A:VAL262 3.6 37.5 1.0 O3 A:H971 3.6 51.0 1.0 C22 A:H971 3.6 58.7 1.0 CB A:VAL262 3.6 37.0 1.0 F1 A:H971 3.7 78.2 1.0 CG1 A:VAL262 3.7 34.6 1.0 F2 A:H971 3.8 84.4 1.0 CA A:ALA259 4.3 41.4 1.0 CG1 A:VAL444 4.4 37.2 1.0 CE1 A:PHE448 4.5 40.9 1.0 CG2 A:VAL444 4.7 31.2 1.0 O A:LEU258 4.7 50.0 1.0 N A:ALA259 4.8 43.8 1.0 C21 A:H971 4.8 58.2 1.0 CB A:ALA259 4.9 41.8 1.0 NE2 A:HIS423 4.9 59.4 1.0 CD2 A:LEU440 4.9 38.8 1.0 C A:LEU258 5.0 44.1 1.0 CD1 A:PHE448 5.0 39.8 1.0 O A:ALA259 5.0 41.8 1.0

T.Huet, H.Maehr, H.J.Lee, M.R.Uskokovic, N.Suh, D.Moras, N.Rochel. Structure-Function Study of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097. Medchemcomm V. 2 424 2011.
ISSN: ISSN 2040-2503
PubMed: 22180837
DOI: 10.1039/C1MD00059D