Fluorine in PDB 4e99: Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium

The structure of Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium, PDB code: 4e99 was solved by Z.P.Luo, X.L.Shi, M.D.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.46 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.466, 83.756, 56.004, 90.00, 103.50, 90.00
R / Rfree (%)	23.8 / 27.8

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 34;

Binding sites:

The binding sites of Fluorine atom in the Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium (pdb code 4e99). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 34 binding sites of Fluorine where determined in the Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium, PDB code: 4e99:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 34 in the Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:67.4 occ:1.00 F8C A:P8S601 0.0 67.4 1.0 C8 A:P8S601 1.3 69.2 1.0 F8B A:P8S601 2.2 66.8 1.0 F8A A:P8S601 2.2 66.6 1.0 C7 A:P8S601 2.4 67.5 1.0 F7A A:P8S601 2.5 65.3 1.0 CA A:GLY434 3.0 53.2 1.0 CG2 A:VAL433 3.1 65.3 1.0 N A:GLY434 3.2 54.8 1.0 SG A:CYS438 3.2 55.3 1.0 F7B A:P8S601 3.2 67.9 1.0 C A:VAL433 3.3 53.0 1.0 F6B A:P8S601 3.3 72.5 1.0 O A:VAL433 3.4 57.9 1.0 C6 A:P8S601 3.4 70.2 1.0 SG A:CYS392 3.8 57.1 1.0 C A:GLY434 4.1 55.9 1.0 CB A:VAL433 4.1 56.3 1.0 CB A:ALA449 4.1 47.2 1.0 F6A A:P8S601 4.2 65.9 1.0 CB A:CYS437 4.2 57.0 1.0 O A:GLY434 4.3 57.5 1.0 CA A:VAL433 4.3 54.1 1.0 N A:CYS438 4.4 55.4 1.0 F5A A:P8S601 4.4 74.0 1.0 C5 A:P8S601 4.5 72.8 1.0 CE2 A:PHE403 4.6 59.2 1.0 CB A:CYS438 4.6 54.9 1.0 SG A:CYS437 4.9 60.8 1.0 CZ A:PHE403 5.0 60.4 1.0 CA A:CYS438 5.0 58.7 1.0

Fluorine binding site 2 out of 34 in the Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:66.6 occ:1.00 F8A A:P8S601 0.0 66.6 1.0 C8 A:P8S601 1.3 69.2 1.0 F6B A:P8S601 2.0 72.5 1.0 F8B A:P8S601 2.1 66.8 1.0 F8C A:P8S601 2.2 67.4 1.0 C7 A:P8S601 2.3 67.5 1.0 C6 A:P8S601 2.4 70.2 1.0 F6A A:P8S601 2.6 65.9 1.0 CB A:ALA449 3.0 47.2 1.0 F7B A:P8S601 3.2 67.9 1.0 F7A A:P8S601 3.3 65.3 1.0 CD1 A:ILE388 3.3 63.2 1.0 CG2 A:VAL433 3.7 65.3 1.0 C5 A:P8S601 3.9 72.8 1.0 CG2 A:ILE388 3.9 68.4 1.0 CG1 A:ILE388 4.1 63.8 1.0 CA A:ALA449 4.2 50.0 1.0 CA A:ILE388 4.3 63.0 1.0 SG A:CYS392 4.3 57.1 1.0 CB A:ILE388 4.3 64.6 1.0 F5A A:P8S601 4.4 74.0 1.0 F5B A:P8S601 4.4 75.7 1.0 F4B A:P8S601 4.5 65.5 1.0 C4 A:P8S601 4.7 66.8 1.0 O A:ILE388 4.7 65.2 1.0 C A:ALA449 4.7 50.4 1.0 SG A:CYS438 4.7 55.3 1.0 CB A:VAL433 4.9 56.3 1.0 CB A:CYS437 4.9 57.0 1.0 O A:ALA449 4.9 44.1 1.0 CD2 A:LEU453 5.0 70.1 1.0

Fluorine binding site 3 out of 34 in the Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:66.8 occ:1.00 F8B A:P8S601 0.0 66.8 1.0 C8 A:P8S601 1.3 69.2 1.0 F8A A:P8S601 2.1 66.6 1.0 F8C A:P8S601 2.2 67.4 1.0 C7 A:P8S601 2.3 67.5 1.0 F7B A:P8S601 2.3 67.9 1.0 SG A:CYS392 2.7 57.1 1.0 SG A:CYS438 3.2 55.3 1.0 C6 A:P8S601 3.2 70.2 1.0 F6A A:P8S601 3.3 65.9 1.0 F7A A:P8S601 3.3 65.3 1.0 O A:ILE388 3.4 65.2 1.0 F6B A:P8S601 3.7 72.5 1.0 CB A:CYS392 3.7 63.0 1.0 N A:CYS392 3.7 63.6 1.0 CA A:CYS392 3.8 65.4 1.0 CG2 A:ILE388 4.0 68.4 1.0 C A:ASN391 4.0 64.4 1.0 CA A:ILE388 4.1 63.0 1.0 C A:ILE388 4.2 67.3 1.0 CB A:ASN391 4.2 67.0 1.0 O A:ASN391 4.4 58.3 1.0 CD1 A:ILE388 4.5 63.2 1.0 C5 A:P8S601 4.5 72.8 1.0 CB A:ILE388 4.6 64.6 1.0 CA A:GLY434 4.6 53.2 1.0 CZ A:PHE403 4.7 60.4 1.0 CA A:ASN391 4.7 68.1 1.0 CB A:ALA449 4.7 47.2 1.0 F4B A:P8S601 4.8 65.5 1.0 F4A A:P8S601 4.8 70.6 1.0 CG2 A:VAL433 4.8 65.3 1.0 CB A:CYS438 4.9 54.9 1.0 F5A A:P8S601 4.9 74.0 1.0 CE2 A:PHE403 4.9 59.2 1.0 O A:LEU387 4.9 66.1 1.0 C4 A:P8S601 5.0 66.8 1.0

Fluorine binding site 4 out of 34 in the Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:65.3 occ:1.00 F7A A:P8S601 0.0 65.3 1.0 C7 A:P8S601 1.3 67.5 1.0 F5A A:P8S601 2.1 74.0 1.0 F7B A:P8S601 2.2 67.9 1.0 C6 A:P8S601 2.3 70.2 1.0 C8 A:P8S601 2.4 69.2 1.0 F8C A:P8S601 2.5 67.4 1.0 C5 A:P8S601 2.6 72.8 1.0 CG2 A:VAL433 2.7 65.3 1.0 F6B A:P8S601 2.9 72.5 1.0 CE2 A:PHE403 2.9 59.2 1.0 CZ A:PHE403 3.2 60.4 1.0 F8A A:P8S601 3.3 66.6 1.0 F8B A:P8S601 3.3 66.8 1.0 F6A A:P8S601 3.4 65.9 1.0 F4A A:P8S601 3.4 70.6 1.0 N A:GLY434 3.5 54.8 1.0 O A:LEU430 3.6 49.9 1.0 C4 A:P8S601 3.6 66.8 1.0 F5B A:P8S601 3.6 75.7 1.0 CA A:GLY434 3.7 53.2 1.0 C A:VAL433 4.2 53.0 1.0 CB A:VAL433 4.2 56.3 1.0 CD2 A:PHE403 4.2 57.1 1.0 F4B A:P8S601 4.3 65.5 1.0 F3B A:P8S601 4.5 56.2 1.0 C A:LEU430 4.5 49.1 1.0 CE1 A:PHE403 4.6 61.8 1.0 CA A:VAL433 4.6 54.1 1.0 C3 A:P8S601 4.7 65.8 1.0 CD1 A:LEU407 4.8 47.0 1.0 O A:VAL433 4.9 57.9 1.0 CA A:GLY431 4.9 51.0 1.0 SG A:CYS438 4.9 55.3 1.0 N A:VAL433 4.9 51.3 1.0 O A:GLY431 4.9 52.2 1.0

Fluorine binding site 5 out of 34 in the Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:67.9 occ:1.00 F7B A:P8S601 0.0 67.9 1.0 C7 A:P8S601 1.3 67.5 1.0 F7A A:P8S601 2.2 65.3 1.0 C6 A:P8S601 2.3 70.2 1.0 C8 A:P8S601 2.3 69.2 1.0 F8B A:P8S601 2.3 66.8 1.0 F6A A:P8S601 2.5 65.9 1.0 F4A A:P8S601 2.6 70.6 1.0 CZ A:PHE403 2.9 60.4 1.0 CB A:ASN391 2.9 67.0 1.0 C5 A:P8S601 3.0 72.8 1.0 C4 A:P8S601 3.1 66.8 1.0 F5A A:P8S601 3.1 74.0 1.0 F8A A:P8S601 3.2 66.6 1.0 F8C A:P8S601 3.2 67.4 1.0 F4B A:P8S601 3.3 65.5 1.0 F6B A:P8S601 3.4 72.5 1.0 CE2 A:PHE403 3.5 59.2 1.0 C A:ASN391 3.6 64.4 1.0 O A:ASN391 3.7 58.3 1.0 CA A:ASN391 3.8 68.1 1.0 CE1 A:PHE403 4.0 61.8 1.0 N A:CYS392 4.0 63.6 1.0 CG A:ASN391 4.1 72.2 1.0 F5B A:P8S601 4.2 75.7 1.0 C3 A:P8S601 4.5 65.8 1.0 CA A:CYS392 4.6 65.4 1.0 SG A:CYS438 4.6 55.3 1.0 CG2 A:VAL433 4.7 65.3 1.0 OD1 A:ASN391 4.7 67.9 1.0 SG A:CYS392 4.7 57.1 1.0 CD2 A:PHE403 4.8 57.1 1.0 O A:ILE388 4.8 65.2 1.0 ND2 A:ASN391 4.8 66.7 1.0 O A:LEU387 4.9 66.1 1.0 N A:ASN391 4.9 70.0 1.0 F3B A:P8S601 4.9 56.2 1.0 CA A:GLY434 5.0 53.2 1.0

Fluorine binding site 6 out of 34 in the Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:65.9 occ:1.00 F6A A:P8S601 0.0 65.9 1.0 C6 A:P8S601 1.3 70.2 1.0 F4B A:P8S601 1.8 65.5 1.0 F6B A:P8S601 2.2 72.5 1.0 C7 A:P8S601 2.3 67.5 1.0 C5 A:P8S601 2.3 72.8 1.0 C4 A:P8S601 2.4 66.8 1.0 F7B A:P8S601 2.5 67.9 1.0 F8A A:P8S601 2.6 66.6 1.0 C8 A:P8S601 2.9 69.2 1.0 F4A A:P8S601 3.1 70.6 1.0 F5B A:P8S601 3.1 75.7 1.0 F8B A:P8S601 3.3 66.8 1.0 F2B A:P8S601 3.3 73.2 1.0 CD1 A:ILE388 3.4 63.2 1.0 F7A A:P8S601 3.4 65.3 1.0 F5A A:P8S601 3.4 74.0 1.0 CB A:ASN391 3.7 67.0 1.0 C3 A:P8S601 3.7 65.8 1.0 C2 A:P8S601 3.9 63.2 1.0 F2A A:P8S601 4.0 60.0 1.0 O A:LEU387 4.2 66.1 1.0 F8C A:P8S601 4.2 67.4 1.0 F3B A:P8S601 4.2 56.2 1.0 CA A:ILE388 4.3 63.0 1.0 CG A:ASN391 4.3 72.2 1.0 CD2 A:LEU387 4.3 68.0 1.0 ND2 A:ASN391 4.3 66.7 1.0 CD2 A:LEU453 4.3 70.1 1.0 C A:LEU387 4.6 66.0 1.0 F3A A:P8S601 4.6 68.0 1.0 N A:ILE388 4.7 60.0 1.0 CG A:LEU387 4.7 68.8 1.0 CG1 A:ILE388 4.7 63.8 1.0 CG2 A:VAL433 4.8 65.3 1.0 CB A:ILE388 5.0 64.6 1.0 CA A:ASN391 5.0 68.1 1.0

Fluorine binding site 7 out of 34 in the Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:72.5 occ:1.00 F6B A:P8S601 0.0 72.5 1.0 C6 A:P8S601 1.3 70.2 1.0 F8A A:P8S601 2.0 66.6 1.0 F6A A:P8S601 2.2 65.9 1.0 C5 A:P8S601 2.3 72.8 1.0 C7 A:P8S601 2.3 67.5 1.0 F5B A:P8S601 2.5 75.7 1.0 C8 A:P8S601 2.6 69.2 1.0 F7A A:P8S601 2.9 65.3 1.0 CG2 A:VAL433 2.9 65.3 1.0 F5A A:P8S601 3.1 74.0 1.0 F8C A:P8S601 3.3 67.4 1.0 F7B A:P8S601 3.4 67.9 1.0 C4 A:P8S601 3.5 66.8 1.0 CD2 A:LEU453 3.5 70.1 1.0 F4B A:P8S601 3.5 65.5 1.0 F8B A:P8S601 3.7 66.8 1.0 CD1 A:ILE388 3.8 63.2 1.0 CD1 A:LEU453 3.9 67.4 1.0 F2B A:P8S601 3.9 73.2 1.0 CB A:ALA449 3.9 47.2 1.0 CB A:VAL433 4.2 56.3 1.0 F4A A:P8S601 4.2 70.6 1.0 CG A:LEU453 4.2 65.1 1.0 O A:ALA449 4.3 44.1 1.0 F3B A:P8S601 4.4 56.2 1.0 C3 A:P8S601 4.5 65.8 1.0 C A:ALA449 4.6 50.4 1.0 CA A:ALA449 4.6 50.0 1.0 C2 A:P8S601 4.8 63.2 1.0 CB A:LEU453 4.8 57.5 1.0 CG1 A:VAL433 4.9 51.4 1.0

Fluorine binding site 8 out of 34 in the Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:75.7 occ:1.00 F5B A:P8S601 0.0 75.7 1.0 C5 A:P8S601 1.3 72.8 1.0 F3B A:P8S601 2.0 56.2 1.0 F5A A:P8S601 2.1 74.0 1.0 C4 A:P8S601 2.3 66.8 1.0 C6 A:P8S601 2.3 70.2 1.0 F2B A:P8S601 2.4 73.2 1.0 F6B A:P8S601 2.5 72.5 1.0 C3 A:P8S601 2.5 65.8 1.0 CD1 A:LEU453 2.5 67.4 1.0 F4B A:P8S601 3.0 65.5 1.0 C2 A:P8S601 3.0 63.2 1.0 F6A A:P8S601 3.1 65.9 1.0 F4A A:P8S601 3.4 70.6 1.0 CD2 A:LEU453 3.5 70.1 1.0 C7 A:P8S601 3.5 67.5 1.0 F7A A:P8S601 3.6 65.3 1.0 F1B A:P8S601 3.6 55.6 1.0 CG A:LEU453 3.6 65.1 1.0 C1 A:P8S601 3.8 60.8 1.0 F3A A:P8S601 3.8 68.0 1.0 CG2 A:VAL433 3.9 65.3 1.0 F2A A:P8S601 4.0 60.0 1.0 CD2 A:LEU430 4.1 40.2 1.0 F1A A:P8S601 4.1 58.5 1.0 F7B A:P8S601 4.2 67.9 1.0 F8A A:P8S601 4.4 66.6 1.0 O A:LEU430 4.5 49.9 1.0 C8 A:P8S601 4.6 69.2 1.0 CB A:LEU453 4.7 57.5 1.0 CB A:LEU430 4.8 43.9 1.0 CG A:LEU430 4.8 40.6 1.0 CD1 A:LEU430 4.8 44.4 1.0 CA A:LEU430 5.0 45.1 1.0

Fluorine binding site 9 out of 34 in the Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:74.0 occ:1.00 F5A A:P8S601 0.0 74.0 1.0 C5 A:P8S601 1.3 72.8 1.0 F7A A:P8S601 2.1 65.3 1.0 F5B A:P8S601 2.1 75.7 1.0 C4 A:P8S601 2.3 66.8 1.0 C6 A:P8S601 2.4 70.2 1.0 F3B A:P8S601 2.5 56.2 1.0 F4A A:P8S601 2.5 70.6 1.0 C7 A:P8S601 2.6 67.5 1.0 C3 A:P8S601 3.0 65.8 1.0 F6B A:P8S601 3.1 72.5 1.0 F7B A:P8S601 3.1 67.9 1.0 O A:LEU430 3.3 49.9 1.0 CG2 A:VAL433 3.4 65.3 1.0 F6A A:P8S601 3.4 65.9 1.0 F4B A:P8S601 3.4 65.5 1.0 CD1 A:LEU407 3.7 47.0 1.0 CE2 A:PHE403 3.8 59.2 1.0 CZ A:PHE403 3.8 60.4 1.0 F3A A:P8S601 3.8 68.0 1.0 C A:LEU430 3.9 49.1 1.0 C8 A:P8S601 4.0 69.2 1.0 CD2 A:LEU407 4.0 51.7 1.0 F2B A:P8S601 4.1 73.2 1.0 C2 A:P8S601 4.2 63.2 1.0 CB A:LEU430 4.3 43.9 1.0 CA A:LEU430 4.4 45.1 1.0 CD1 A:LEU453 4.4 67.4 1.0 F8A A:P8S601 4.4 66.6 1.0 F8C A:P8S601 4.4 67.4 1.0 CG A:LEU407 4.5 50.2 1.0 F1B A:P8S601 4.6 55.6 1.0 N A:GLY431 4.6 47.9 1.0 CD2 A:LEU430 4.6 40.2 1.0 CB A:VAL433 4.8 56.3 1.0 F8B A:P8S601 4.9 66.8 1.0 CA A:GLY431 4.9 51.0 1.0 CG A:LEU430 4.9 40.6 1.0 CD2 A:PHE403 4.9 57.1 1.0 CE1 A:PHE403 4.9 61.8 1.0 F2A A:P8S601 5.0 60.0 1.0 CD1 A:LEU430 5.0 44.4 1.0

Fluorine binding site 10 out of 34 in the Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Human Serum Albumin Complex with Perfluorooctane Sulfonate Potassium within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:70.6 occ:1.00 F4A A:P8S601 0.0 70.6 1.0 C4 A:P8S601 1.3 66.8 1.0 F4B A:P8S601 2.2 65.5 1.0 C3 A:P8S601 2.3 65.8 1.0 C5 A:P8S601 2.3 72.8 1.0 F3A A:P8S601 2.5 68.0 1.0 F5A A:P8S601 2.5 74.0 1.0 F7B A:P8S601 2.6 67.9 1.0 F3B A:P8S601 3.0 56.2 1.0 C6 A:P8S601 3.0 70.2 1.0 F6A A:P8S601 3.1 65.9 1.0 CB A:ASN391 3.1 67.0 1.0 C7 A:P8S601 3.2 67.5 1.0 CD2 A:LEU407 3.2 51.7 1.0 CZ A:PHE403 3.2 60.4 1.0 CG A:ASN391 3.2 72.2 1.0 OD1 A:ASN391 3.4 67.9 1.0 F5B A:P8S601 3.4 75.7 1.0 F7A A:P8S601 3.4 65.3 1.0 C2 A:P8S601 3.5 63.2 1.0 F2A A:P8S601 3.6 60.0 1.0 NH1 A:ARG410 3.9 61.4 1.0 CE1 A:PHE403 3.9 61.8 1.0 F2B A:P8S601 3.9 73.2 1.0 ND2 A:ASN391 4.0 66.7 1.0 CE2 A:PHE403 4.1 59.2 1.0 F6B A:P8S601 4.2 72.5 1.0 CG A:LEU407 4.3 50.2 1.0 CD1 A:LEU407 4.3 47.0 1.0 CA A:ASN391 4.4 68.1 1.0 C8 A:P8S601 4.6 69.2 1.0 F1B A:P8S601 4.6 55.6 1.0 C1 A:P8S601 4.6 60.8 1.0 O2 A:P8S601 4.7 58.6 1.0 F8B A:P8S601 4.8 66.8 1.0 O A:ASN391 4.8 58.3 1.0 C A:ASN391 4.9 64.4 1.0

Z.P.Luo, X.L.Shi, Q.Hu, B.Zhao, M.D.Huang. Structural Evidence of Perfluorooctane Sulfonate Transport By Human Serum Albumin Chem.Res.Toxicol. V. 25 990 2012.
ISSN: ISSN 0893-228X
PubMed: 22482699
DOI: 10.1021/TX300112P