Fluorine in PDB 8tff: Porx with BEF3 Phosphate Analog

The structure of Porx with BEF3 Phosphate Analog, PDB code: 8tff was solved by A.Saran, N.Zeytuni, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.81 / 2.34
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	84.32, 97.518, 131.258, 90, 90, 90
R / Rfree (%)	16.5 / 23.1

The structure of Porx with BEF3 Phosphate Analog also contains other interesting chemical elements:

Calcium

(Ca)

7 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Porx with BEF3 Phosphate Analog (pdb code 8tff). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Porx with BEF3 Phosphate Analog, PDB code: 8tff:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Porx with BEF3 Phosphate Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Porx with BEF3 Phosphate Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F605 b:39.1 occ:1.00 F1 A:BEF605 0.0 39.1 1.0 BE A:BEF605 1.7 42.1 1.0 OD1 A:ASP54 2.6 37.7 1.0 NZ A:LYS104 2.7 32.9 1.0 F2 A:BEF605 3.0 46.6 1.0 F3 A:BEF605 3.0 50.3 1.0 N A:LYS83 3.1 39.6 1.0 CD A:LYS104 3.3 30.2 1.0 CE A:LYS104 3.4 32.5 1.0 CG A:ASP54 3.5 36.1 1.0 CA A:THR82 3.5 30.2 1.0 CG A:LYS83 3.7 60.6 1.0 C A:THR82 3.7 34.5 1.0 O A:HOH728 3.8 34.0 1.0 OD2 A:ASP54 3.8 35.6 1.0 CB A:LYS83 3.9 51.8 1.0 CD A:LYS83 3.9 65.0 1.0 CA A:LYS83 4.0 42.0 1.0 OG1 A:THR82 4.1 32.6 1.0 O A:ILE81 4.2 33.4 1.0 CB A:THR82 4.3 33.0 1.0 CA A:CA603 4.4 40.2 1.0 N A:THR82 4.5 29.0 1.0 OD2 A:ASP10 4.6 42.1 1.0 CG A:LYS104 4.6 31.4 1.0 OD1 A:ASN56 4.7 35.2 0.5 CB A:ASP54 4.7 34.5 1.0 C A:ILE81 4.8 31.4 1.0 O A:THR82 4.8 34.3 1.0 NZ A:LYS83 4.8 76.4 1.0 CE A:LYS83 5.0 75.7 1.0

Fluorine binding site 2 out of 12 in the Porx with BEF3 Phosphate Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Porx with BEF3 Phosphate Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F605 b:46.6 occ:1.00 F2 A:BEF605 0.0 46.6 1.0 BE A:BEF605 1.8 42.1 1.0 OD1 A:ASP54 2.3 37.7 1.0 OG1 A:THR82 2.7 32.6 1.0 N A:ASN56 2.7 32.7 0.5 N A:ASN56 2.7 32.1 0.5 N A:GLU55 2.9 29.9 1.0 OD1 A:ASN56 2.9 35.2 0.5 F1 A:BEF605 3.0 39.1 1.0 F3 A:BEF605 3.1 50.3 1.0 CG A:ASP54 3.3 36.1 1.0 CG A:ASN56 3.4 35.5 0.5 CB A:THR82 3.4 33.0 1.0 CA A:GLU55 3.4 30.5 1.0 CB A:GLU55 3.4 33.7 1.0 C A:GLU55 3.5 30.6 1.0 CB A:ASN56 3.6 35.2 0.5 CA A:ASN56 3.7 33.0 0.5 CA A:THR82 3.8 30.2 1.0 CA A:ASN56 3.8 31.7 0.5 OD2 A:ASP54 3.9 35.6 1.0 CB A:ASN56 3.9 33.0 0.5 C A:ASP54 3.9 29.1 1.0 N A:LYS83 4.0 39.6 1.0 O A:ASN56 4.2 34.1 0.5 O A:ASN56 4.3 34.6 0.5 CA A:ASP54 4.3 29.5 1.0 CB A:ASP54 4.3 34.5 1.0 ND2 A:ASN56 4.4 35.1 0.5 C A:ASN56 4.4 32.1 0.5 C A:ASN56 4.4 31.4 0.5 C A:THR82 4.4 34.5 1.0 CG A:GLU55 4.5 37.2 1.0 CA A:CA603 4.6 40.2 1.0 O A:GLU55 4.7 24.6 1.0 CG2 A:THR82 4.8 33.5 1.0 N A:SER84 4.8 36.7 1.0 O A:ILE81 4.8 33.4 1.0 CG A:LYS83 4.8 60.6 1.0 OG A:SER84 4.9 53.6 1.0 O A:ASP54 5.0 30.5 1.0 N A:THR82 5.0 29.0 1.0

Fluorine binding site 3 out of 12 in the Porx with BEF3 Phosphate Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Porx with BEF3 Phosphate Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F605 b:50.3 occ:1.00 F3 A:BEF605 0.0 50.3 1.0 BE A:BEF605 1.8 42.1 1.0 CA A:CA603 2.1 40.2 1.0 O A:ASN56 2.8 34.1 0.5 O A:ASN56 2.8 34.6 0.5 OD2 A:ASP54 2.9 35.6 1.0 F1 A:BEF605 3.0 39.1 1.0 F2 A:BEF605 3.1 46.6 1.0 OD1 A:ASP54 3.2 37.7 1.0 CB A:ASN56 3.2 35.2 0.5 O A:HOH728 3.3 34.0 1.0 CG A:ASP54 3.4 36.1 1.0 O A:HOH800 3.5 37.1 1.0 CB A:ASN56 3.5 33.0 0.5 NZ A:LYS83 3.5 76.4 1.0 OD1 A:ASN56 3.7 35.2 0.5 C A:ASN56 3.7 32.1 0.5 C A:ASN56 3.7 31.4 0.5 CA A:ASN56 3.8 33.0 0.5 CA A:ASN56 3.9 31.7 0.5 N A:ASN56 3.9 32.7 0.5 N A:ASN56 3.9 32.1 0.5 CG A:ASN56 3.9 35.5 0.5 CG A:ASN56 4.3 32.1 0.5 CD A:LYS83 4.3 65.0 1.0 ND2 A:ASN56 4.3 31.4 0.5 CE A:LYS83 4.4 75.7 1.0 CG A:LYS83 4.5 60.6 1.0 OD1 A:ASP11 4.5 39.6 1.0 NZ A:LYS104 4.9 32.9 1.0 OE1 A:GLU12 4.9 47.3 1.0 CB A:ASP54 4.9 34.5 1.0 N A:MET57 5.0 31.5 1.0

Fluorine binding site 4 out of 12 in the Porx with BEF3 Phosphate Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Porx with BEF3 Phosphate Analog within 5.0Å range: probe atom residue distance (Å) B Occ B:F605 b:42.4 occ:1.00 F1 B:BEF605 0.0 42.4 1.0 BE B:BEF605 1.7 40.9 1.0 OG1 B:THR82 2.5 37.1 1.0 OD1 B:ASP54 2.5 32.1 1.0 OD1 B:ASN56 2.5 35.0 0.5 F2 B:BEF605 2.9 48.9 1.0 N B:ASN56 3.0 38.1 1.0 F3 B:BEF605 3.0 40.5 1.0 N B:GLU55 3.2 32.8 1.0 CB B:THR82 3.3 34.5 1.0 CG B:ASN56 3.4 37.5 0.5 CB B:GLU55 3.5 36.8 1.0 CG B:ASP54 3.6 39.4 1.0 CA B:THR82 3.6 33.2 1.0 N B:LYS83 3.6 36.1 1.0 CA B:GLU55 3.6 34.3 1.0 C B:GLU55 3.8 36.2 1.0 CB B:ASN56 3.8 36.9 0.5 CA B:ASN56 3.9 36.2 0.5 CA B:ASN56 3.9 36.2 0.5 CB B:ASN56 3.9 36.9 0.5 C B:THR82 4.1 38.0 1.0 OD2 B:ASP54 4.2 42.0 1.0 N B:SER84 4.3 38.6 1.0 C B:ASP54 4.4 28.1 1.0 ND2 B:ASN56 4.4 35.1 0.5 CG B:GLU55 4.4 43.8 1.0 O B:ASN56 4.5 35.3 1.0 CG2 B:THR82 4.7 35.6 1.0 CA B:ASP54 4.7 29.8 1.0 C B:ASN56 4.7 36.6 1.0 CA B:LYS83 4.7 39.4 1.0 CB B:ASP54 4.7 38.7 1.0 CE B:LYS83 4.8 58.4 1.0 CA B:CA601 4.8 40.5 1.0 CB B:LYS83 4.8 45.2 1.0 CB B:SER84 4.8 35.7 1.0 N B:THR82 4.9 30.9 1.0 O B:ILE81 5.0 28.7 1.0 O B:GLU55 5.0 32.0 1.0

Fluorine binding site 5 out of 12 in the Porx with BEF3 Phosphate Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Porx with BEF3 Phosphate Analog within 5.0Å range: probe atom residue distance (Å) B Occ B:F605 b:48.9 occ:1.00 F2 B:BEF605 0.0 48.9 1.0 BE B:BEF605 1.7 40.9 1.0 OD1 B:ASP54 2.7 32.1 1.0 NZ B:LYS104 2.8 36.7 1.0 N B:LYS83 2.9 36.1 1.0 F1 B:BEF605 2.9 42.4 1.0 F3 B:BEF605 3.1 40.5 1.0 CE B:LYS83 3.2 58.4 1.0 CD B:LYS104 3.3 34.4 1.0 CE B:LYS104 3.4 35.3 1.0 CA B:THR82 3.5 33.2 1.0 C B:THR82 3.6 38.0 1.0 CG B:ASP54 3.6 39.4 1.0 CG B:LYS83 3.8 48.6 1.0 CB B:LYS83 3.9 45.2 1.0 CA B:LYS83 3.9 39.4 1.0 O B:HOH705 3.9 32.0 1.0 OD2 B:ASP54 4.0 42.0 1.0 NZ B:LYS83 4.0 63.2 1.0 CD B:LYS83 4.1 52.1 1.0 OG1 B:THR82 4.1 37.1 1.0 O B:ILE81 4.3 28.7 1.0 CB B:THR82 4.3 34.5 1.0 CA B:CA601 4.4 40.5 1.0 N B:THR82 4.5 30.9 1.0 CG B:LYS104 4.5 34.5 1.0 O B:HOH801 4.5 34.6 1.0 OD2 B:ASP10 4.6 36.0 1.0 OD1 B:ASN56 4.7 35.0 0.5 O B:THR82 4.7 36.0 1.0 C B:ILE81 4.8 28.2 1.0 CB B:ASP54 4.8 38.7 1.0 O B:HOH756 4.9 48.1 1.0 CB B:LYS104 5.0 32.9 1.0

Fluorine binding site 6 out of 12 in the Porx with BEF3 Phosphate Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Porx with BEF3 Phosphate Analog within 5.0Å range: probe atom residue distance (Å) B Occ B:F605 b:40.5 occ:1.00 F3 B:BEF605 0.0 40.5 1.0 BE B:BEF605 1.7 40.9 1.0 CA B:CA601 2.0 40.5 1.0 O B:HOH756 2.5 48.1 1.0 O B:ASN56 2.7 35.3 1.0 OD2 B:ASP54 2.9 42.0 1.0 F1 B:BEF605 3.0 42.4 1.0 F2 B:BEF605 3.1 48.9 1.0 OD1 B:ASP54 3.1 32.1 1.0 CB B:ASN56 3.3 36.9 0.5 CG B:ASP54 3.3 39.4 1.0 CE B:LYS83 3.4 58.4 1.0 CB B:ASN56 3.4 36.9 0.5 O B:HOH705 3.5 32.0 1.0 C B:ASN56 3.6 36.6 1.0 OD1 B:ASN56 3.6 35.0 0.5 O B:HOH811 3.6 45.5 1.0 NZ B:LYS83 3.7 63.2 1.0 CA B:ASN56 3.7 36.2 0.5 N B:ASN56 3.7 38.1 1.0 CA B:ASN56 3.7 36.2 0.5 ND2 B:ASN56 3.8 37.5 0.5 CG B:ASN56 3.9 37.5 0.5 CG B:ASN56 4.2 36.8 0.5 OD1 B:ASP11 4.3 40.4 1.0 CB B:ASP54 4.8 38.7 1.0 N B:MET57 4.9 38.7 1.0 NZ B:LYS104 4.9 36.7 1.0 CD B:LYS83 4.9 52.1 1.0 C B:GLU55 4.9 36.2 1.0

Fluorine binding site 7 out of 12 in the Porx with BEF3 Phosphate Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Porx with BEF3 Phosphate Analog within 5.0Å range: probe atom residue distance (Å) B Occ B:F606 b:52.8 occ:1.00 F1 B:BEF606 0.0 52.8 1.0 BE B:BEF606 1.8 47.2 1.0 CA B:CA603 2.9 97.6 1.0 F2 B:BEF606 3.0 49.4 1.0 F3 B:BEF606 3.0 51.1 1.0 NE2 B:HIS364 4.1 49.3 0.5 OD2 B:ASP360 4.3 50.6 1.0 O B:HOH729 4.4 36.7 1.0 CD2 B:HIS364 4.6 46.8 0.5 NE2 B:HIS499 4.6 45.3 1.0 CE1 B:HIS499 4.8 46.7 1.0 OD1 B:ASP360 4.8 43.2 1.0 O B:HOH789 4.9 36.2 1.0 OG1 B:THR271 4.9 32.8 1.0 CG B:ASP360 4.9 38.9 1.0

Fluorine binding site 8 out of 12 in the Porx with BEF3 Phosphate Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Porx with BEF3 Phosphate Analog within 5.0Å range: probe atom residue distance (Å) B Occ B:F606 b:49.4 occ:1.00 F2 B:BEF606 0.0 49.4 1.0 BE B:BEF606 1.8 47.2 1.0 O B:HOH789 2.8 36.2 1.0 CE1 B:HIS499 2.9 46.7 1.0 OG1 B:THR271 3.0 32.8 1.0 F1 B:BEF606 3.0 52.8 1.0 F3 B:BEF606 3.2 51.1 1.0 O B:HOH729 3.2 36.7 1.0 NE2 B:HIS499 3.5 45.3 1.0 N B:THR271 3.5 30.8 1.0 CB B:THR271 3.7 33.0 1.0 CA B:CA603 3.9 97.6 1.0 ND1 B:HIS499 4.0 44.6 1.0 CB B:ALA270 4.2 23.0 1.0 CA B:THR271 4.3 32.2 1.0 CA B:ALA270 4.3 27.1 1.0 C B:ALA270 4.4 28.6 1.0 CA B:CA602 4.6 32.5 1.0 NE2 B:HIS415 4.7 26.8 1.0 CD2 B:HIS499 4.8 34.1 1.0 N B:GLN272 4.9 36.8 1.0 OD1 B:ASN435 5.0 99.8 1.0

Fluorine binding site 9 out of 12 in the Porx with BEF3 Phosphate Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Porx with BEF3 Phosphate Analog within 5.0Å range: probe atom residue distance (Å) B Occ B:F606 b:51.1 occ:1.00 F3 B:BEF606 0.0 51.1 1.0 BE B:BEF606 1.8 47.2 1.0 OG1 B:THR271 2.6 32.8 1.0 F1 B:BEF606 3.0 52.8 1.0 O B:HOH729 3.2 36.7 1.0 F2 B:BEF606 3.2 49.4 1.0 CB B:THR271 3.2 33.0 1.0 CG2 B:THR271 3.7 29.1 1.0 OD2 B:ASP360 3.8 50.6 1.0 CA B:CA603 4.1 97.6 1.0 CA B:CA602 4.1 32.5 1.0 CG B:ASP360 4.1 38.9 1.0 OD1 B:ASP360 4.2 43.2 1.0 OD1 B:ASP237 4.3 28.4 1.0 OD2 B:ASP237 4.4 29.9 1.0 O B:HOH789 4.6 36.2 1.0 CG B:ASP237 4.6 29.1 1.0 CA B:THR271 4.7 32.2 1.0 N B:THR271 4.9 30.8 1.0

Fluorine binding site 10 out of 12 in the Porx with BEF3 Phosphate Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Porx with BEF3 Phosphate Analog within 5.0Å range: probe atom residue distance (Å) B Occ B:F607 b:64.2 occ:1.00 F1 B:BEF607 0.0 64.2 1.0 BE B:BEF607 1.8 58.1 1.0 F2 B:BEF607 3.0 60.8 1.0 F3 B:BEF607 3.0 61.7 1.0 OE2 A:GLU136 3.2 44.1 1.0 CA B:CA604 3.3 94.5 1.0 OE1 A:GLU136 3.7 47.5 1.0 CD A:GLU136 3.9 48.2 1.0 OE2 B:GLU68 4.4 46.9 1.0 NZ A:LYS139 4.5 69.2 1.0 O B:HOH816 4.6 33.8 1.0 OE2 B:GLU71 4.9 49.5 1.0

A.Saran, N.Zeytuni. Porx with BEF3 Phosphate Analog To Be Published.