Fluorine in PDB 3o1d: Structure-Function Study of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097.

The structure of Structure-Function Study of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097., PDB code: 3o1d 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)	24.88 / 2.40
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.108, 66.108, 264.640, 90.00, 90.00, 120.00
R / Rfree (%)	20.9 / 26.7

The binding sites of Fluorine atom in the Structure-Function Study of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097. (pdb code 3o1d). 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 Study of Gemini Derivatives with Two Different Side Chains at C-20, Gemini-0072 and Gemini-0097., PDB code: 3o1d:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Structure-Function Study 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 Study 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:49.3 occ:1.00 F1 A:G721 0.0 49.3 1.0 C26 A:G721 1.3 52.6 1.0 F3 A:G721 2.1 55.9 1.0 F2 A:G721 2.2 52.1 1.0 C24 A:G721 2.3 51.4 1.0 O3 A:G721 2.8 51.7 1.0 C23 A:G721 2.8 49.7 1.0 NE2 A:HIS423 3.1 42.6 1.0 CE1 A:PHE448 3.4 37.5 1.0 C22 A:G721 3.6 47.3 1.0 C25 A:G721 3.7 50.4 1.0 CG1 A:VAL262 3.8 31.1 1.0 CE1 A:HIS423 3.9 45.0 1.0 CD1 A:PHE448 3.9 34.5 1.0 F5 A:G721 4.0 44.5 1.0 F4 A:G721 4.1 52.8 1.0 CG2 A:VAL262 4.2 36.8 1.0 CD2 A:HIS423 4.2 43.9 1.0 CZ A:PHE448 4.2 40.6 1.0 CD1 A:ILE296 4.3 39.0 1.0 CB A:VAL262 4.4 33.2 1.0 CD1 A:TYR427 4.5 36.4 1.0 F6 A:G721 4.7 49.7 1.0 C21 A:G721 4.9 46.1 1.0 CG1 A:VAL444 4.9 35.2 1.0 CE1 A:TYR427 4.9 37.0 1.0

Fluorine binding site 2 out of 6 in the Structure-Function Study 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 Study 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:52.1 occ:1.00 F2 A:G721 0.0 52.1 1.0 C26 A:G721 1.3 52.6 1.0 F3 A:G721 2.1 55.9 1.0 F1 A:G721 2.2 49.3 1.0 C24 A:G721 2.4 51.4 1.0 F4 A:G721 2.6 52.8 1.0 C25 A:G721 2.8 50.4 1.0 C23 A:G721 2.9 49.7 1.0 F5 A:G721 3.1 44.5 1.0 CG2 A:VAL262 3.3 36.8 1.0 CB A:VAL262 3.5 33.2 1.0 O3 A:G721 3.6 51.7 1.0 CG1 A:VAL262 3.7 31.1 1.0 C22 A:G721 3.7 47.3 1.0 F6 A:G721 4.1 49.7 1.0 O A:LEU258 4.1 41.8 1.0 CA A:ALA259 4.2 39.7 1.0 C A:LEU258 4.6 41.9 1.0 N A:ALA259 4.6 40.9 1.0 CG1 A:VAL444 4.6 35.2 1.0 CE1 A:PHE448 4.8 37.5 1.0 CB A:ALA259 4.9 38.8 1.0 C21 A:G721 5.0 46.1 1.0 CA A:VAL262 5.0 32.9 1.0 CG2 A:VAL444 5.0 35.1 1.0

Fluorine binding site 3 out of 6 in the Structure-Function Study 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 Study 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:55.9 occ:1.00 F3 A:G721 0.0 55.9 1.0 C26 A:G721 1.3 52.6 1.0 F1 A:G721 2.1 49.3 1.0 F2 A:G721 2.1 52.1 1.0 C24 A:G721 2.3 51.4 1.0 F5 A:G721 2.4 44.5 1.0 O3 A:G721 2.8 51.7 1.0 C25 A:G721 2.8 50.4 1.0 CD1 A:TYR427 3.5 36.4 1.0 F4 A:G721 3.5 52.8 1.0 CE1 A:TYR427 3.5 37.0 1.0 C23 A:G721 3.6 49.7 1.0 CG1 A:VAL444 3.7 35.2 1.0 F6 A:G721 4.0 49.7 1.0 CD1 A:PHE448 4.2 34.5 1.0 CD2 A:LEU440 4.2 29.6 1.0 CE1 A:PHE448 4.3 37.5 1.0 NE2 A:HIS423 4.4 42.6 1.0 CG A:TYR427 4.7 39.0 1.0 C22 A:G721 4.7 47.3 1.0 CZ A:TYR427 4.8 40.8 1.0 CG1 A:VAL262 4.9 31.1 1.0

Fluorine binding site 4 out of 6 in the Structure-Function Study 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 Study 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:52.8 occ:1.00 F4 A:G721 0.0 52.8 1.0 C25 A:G721 1.3 50.4 1.0 F5 A:G721 2.1 44.5 1.0 F6 A:G721 2.2 49.7 1.0 C24 A:G721 2.3 51.4 1.0 F2 A:G721 2.6 52.1 1.0 C23 A:G721 2.7 49.7 1.0 C26 A:G721 2.9 52.6 1.0 F3 A:G721 3.5 55.9 1.0 C22 A:G721 3.5 47.3 1.0 O3 A:G721 3.5 51.7 1.0 CD1 A:LEU255 3.6 39.3 1.0 F1 A:G721 4.1 49.3 1.0 N A:ALA259 4.2 40.9 1.0 CB A:LEU258 4.2 40.8 1.0 C A:LEU258 4.3 41.9 1.0 CA A:ALA259 4.4 39.7 1.0 O A:LEU258 4.5 41.8 1.0 O A:ALA331 4.6 57.0 1.0 C21 A:G721 4.7 46.1 1.0 CB A:ALA259 4.7 38.8 1.0 CB A:ALA331 4.7 46.4 1.0 O A:LEU255 4.7 50.0 1.0 CD1 A:LEU430 4.8 60.2 1.0 CA A:LEU258 4.9 39.8 1.0 NE2 A:HIS333 4.9 66.8 1.0 CG2 A:VAL262 5.0 36.8 1.0

Fluorine binding site 5 out of 6 in the Structure-Function Study 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 Study 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:44.5 occ:1.00 F5 A:G721 0.0 44.5 1.0 C25 A:G721 1.3 50.4 1.0 F4 A:G721 2.1 52.8 1.0 F6 A:G721 2.2 49.7 1.0 C24 A:G721 2.3 51.4 1.0 F3 A:G721 2.4 55.9 1.0 C26 A:G721 2.7 52.6 1.0 O3 A:G721 2.9 51.7 1.0 F2 A:G721 3.1 52.1 1.0 CD1 A:LEU430 3.3 60.2 1.0 CD1 A:LEU255 3.6 39.3 1.0 C23 A:G721 3.6 49.7 1.0 CD2 A:LEU440 3.6 29.6 1.0 F1 A:G721 4.0 49.3 1.0 CD1 A:TYR427 4.5 36.4 1.0 CE1 A:TYR427 4.7 37.0 1.0 C22 A:G721 4.7 47.3 1.0 CG A:LEU430 4.8 60.6 1.0 O A:ALA331 4.8 57.0 1.0 CG A:LEU255 5.0 39.4 1.0

Fluorine binding site 6 out of 6 in the Structure-Function Study 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 Study 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:49.7 occ:1.00 F6 A:G721 0.0 49.7 1.0 C25 A:G721 1.3 50.4 1.0 F5 A:G721 2.2 44.5 1.0 F4 A:G721 2.2 52.8 1.0 C24 A:G721 2.3 51.4 1.0 O3 A:G721 2.7 51.7 1.0 C23 A:G721 2.9 49.7 1.0 NE2 A:HIS333 3.2 66.8 1.0 CD1 A:LEU430 3.3 60.2 1.0 O A:ALA331 3.3 57.0 1.0 CD2 A:HIS333 3.5 67.8 1.0 C26 A:G721 3.6 52.6 1.0 C22 A:G721 3.7 47.3 1.0 CD1 A:LEU255 3.9 39.3 1.0 F3 A:G721 4.0 55.9 1.0 F2 A:G721 4.1 52.1 1.0 C A:ALA331 4.4 55.6 1.0 CB A:ALA331 4.5 46.4 1.0 CE1 A:HIS333 4.5 69.8 1.0 F1 A:G721 4.7 49.3 1.0 CG A:LEU430 4.7 60.6 1.0 CG A:HIS333 4.8 70.7 1.0 C21 A:G721 4.9 46.1 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