Fluorine in PDB 2bxe: Human Serum Albumin Complexed with Diflunisal

The structure of Human Serum Albumin Complexed with Diflunisal, PDB code: 2bxe was solved by J.Ghuman, P.A.Zunszain, I.Petitpas, A.A.Bhattacharya, S.Curry, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.22 / 2.95
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	55.410, 55.530, 120.520, 81.54, 90.09, 65.93
R / Rfree (%)	22.6 / 27

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Human Serum Albumin Complexed with Diflunisal (pdb code 2bxe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Human Serum Albumin Complexed with Diflunisal, PDB code: 2bxe:
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 Human Serum Albumin Complexed with Diflunisal


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 Complexed with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:62.5 occ:1.00 FAT A:1FL2001 0.0 62.5 1.0 CAN A:1FL2001 1.4 60.3 1.0 CAM A:1FL2001 2.3 59.2 1.0 CAO A:1FL2001 2.4 58.5 1.0 CAP A:1FL2001 2.9 55.9 1.0 CAI A:1FL2001 3.1 56.7 1.0 ND2 A:ASN391 3.2 63.5 1.0 CG A:ASN391 3.5 63.9 1.0 CD2 A:LEU387 3.6 67.0 1.0 CAF A:1FL2001 3.6 60.9 1.0 CB A:ASN391 3.7 63.4 1.0 CAH A:1FL2001 3.7 58.3 1.0 CD1 A:ILE388 3.7 66.3 1.0 CG A:LEU387 3.8 67.6 1.0 CAQ A:1FL2001 4.1 57.2 1.0 CAG A:1FL2001 4.2 59.8 1.0 OD1 A:ASN391 4.3 65.1 1.0 CAJ A:1FL2001 4.3 58.6 1.0 O A:LEU387 4.3 64.5 1.0 C A:LEU387 4.5 64.2 1.0 CD1 A:LEU453 4.5 47.5 1.0 N A:ILE388 4.6 63.2 1.0 CA A:ILE388 4.6 63.2 1.0 CB A:LEU387 4.7 66.3 1.0 FAE A:1FL2001 4.7 65.3 1.0 OAD A:1FL2001 4.8 68.7 1.0 CG1 A:ILE388 4.8 63.6 1.0

Fluorine binding site 2 out of 12 in the Human Serum Albumin Complexed with Diflunisal


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 Complexed with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:65.3 occ:1.00 FAE A:1FL2001 0.0 65.3 1.0 CAF A:1FL2001 1.4 60.9 1.0 CAM A:1FL2001 2.4 59.2 1.0 CAG A:1FL2001 2.4 59.8 1.0 CA A:GLY434 3.3 54.9 1.0 N A:GLY434 3.5 55.0 1.0 CAN A:1FL2001 3.6 60.3 1.0 CAH A:1FL2001 3.6 58.3 1.0 SG A:CYS438 3.8 60.6 1.0 C A:VAL433 3.9 55.8 1.0 CG1 A:VAL433 4.1 57.6 1.0 CAO A:1FL2001 4.2 58.5 1.0 O A:VAL433 4.2 56.2 1.0 CE2 A:PHE403 4.3 43.6 1.0 SG A:CYS392 4.3 63.2 1.0 CB A:VAL433 4.4 56.9 1.0 CZ A:PHE403 4.4 45.0 1.0 C A:GLY434 4.6 56.0 1.0 FAT A:1FL2001 4.7 62.5 1.0 CB A:ASN391 4.8 63.4 1.0 CA A:VAL433 4.8 56.1 1.0 O A:LEU430 4.8 53.3 1.0 O A:GLY434 4.9 56.5 1.0

Fluorine binding site 3 out of 12 in the Human Serum Albumin Complexed with Diflunisal


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 Complexed with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ A:F2002 b:92.8 occ:1.00 FAT A:1FL2002 0.0 92.8 1.0 CAN A:1FL2002 1.4 89.2 1.0 CAM A:1FL2002 2.3 89.9 1.0 CAO A:1FL2002 2.4 86.8 1.0 CAP A:1FL2002 3.0 83.9 1.0 CAI A:1FL2002 3.1 81.5 1.0 CD2 A:LEU347 3.3 55.0 1.0 CAF A:1FL2002 3.6 89.5 1.0 CB A:LEU347 3.6 51.6 1.0 CAH A:1FL2002 3.7 87.6 1.0 CG A:LEU347 3.8 55.1 1.0 CG2 A:VAL482 3.9 58.1 1.0 CB A:ALA213 3.9 46.9 1.0 CD1 A:LEU347 4.0 56.5 1.0 CAG A:1FL2002 4.1 88.4 1.0 O A:LEU347 4.2 44.7 1.0 CAQ A:1FL2002 4.2 82.4 1.0 CAJ A:1FL2002 4.3 79.9 1.0 CA A:LEU347 4.3 48.9 1.0 C A:LEU347 4.6 47.1 1.0 OAD A:1FL2002 4.6 77.4 1.0 FAE A:1FL2002 4.6 92.0 1.0 CAC A:1FL2002 5.0 79.2 1.0

Fluorine binding site 4 out of 12 in the Human Serum Albumin Complexed with Diflunisal


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 Complexed with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ A:F2002 b:92.0 occ:1.00 FAE A:1FL2002 0.0 92.0 1.0 CAF A:1FL2002 1.4 89.5 1.0 CAM A:1FL2002 2.3 89.9 1.0 CAG A:1FL2002 2.4 88.4 1.0 CB A:ALA350 3.2 47.1 1.0 CAN A:1FL2002 3.6 89.2 1.0 CAH A:1FL2002 3.6 87.6 1.0 CD2 A:LEU331 3.9 59.7 1.0 C A:ALA350 3.9 47.5 1.0 O A:ALA350 4.1 45.9 1.0 CA A:ALA350 4.2 46.4 1.0 CAO A:1FL2002 4.2 86.8 1.0 N A:LYS351 4.2 51.1 1.0 CB A:LEU327 4.6 54.5 1.0 FAT A:1FL2002 4.6 92.8 1.0 CA A:LYS351 4.7 51.8 1.0 CD1 A:LEU327 4.8 52.4 1.0 O A:LEU347 4.8 44.7 1.0 OE1 A:GLU354 4.9 63.3 1.0 CB A:ALA213 4.9 46.9 1.0 CD2 A:LEU327 4.9 53.7 1.0 CD1 A:LEU331 4.9 55.8 1.0 CG A:LEU331 4.9 59.0 1.0

Fluorine binding site 5 out of 12 in the Human Serum Albumin Complexed with Diflunisal


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 Complexed with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ A:F2003 b:0.3 occ:1.00 FAT A:1FL2003 0.0 0.3 1.0 CAN A:1FL2003 1.4 0.5 1.0 CAM A:1FL2003 2.3 0.6 1.0 CAO A:1FL2003 2.4 0.7 1.0 CAP A:1FL2003 2.9 0.6 1.0 CAI A:1FL2003 2.9 0.9 1.0 CD2 A:LEU238 3.5 57.0 1.0 CAF A:1FL2003 3.6 0.0 1.0 CAH A:1FL2003 3.6 0.2 1.0 CAJ A:1FL2003 4.1 1.0 1.0 CAQ A:1FL2003 4.1 0.1 1.0 CAG A:1FL2003 4.1 0.9 1.0 CD2 A:LEU219 4.4 62.1 1.0 CD1 A:LEU238 4.4 57.8 1.0 OAB A:1FL2003 4.5 0.5 1.0 CG A:LEU238 4.5 56.7 1.0 FAE A:1FL2003 4.7 0.5 1.0 CAC A:1FL2003 4.7 0.5 1.0 CH2 A:TRP214 4.8 67.6 1.0 O A:ALA291 4.9 84.0 1.0 CAR A:1FL2003 5.0 0.7 1.0 CAK A:1FL2003 5.0 0.9 1.0

Fluorine binding site 6 out of 12 in the Human Serum Albumin Complexed with Diflunisal


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 Complexed with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ A:F2003 b:0.5 occ:1.00 FAE A:1FL2003 0.0 0.5 1.0 CAF A:1FL2003 1.4 0.0 1.0 CAM A:1FL2003 2.3 0.6 1.0 CAG A:1FL2003 2.3 0.9 1.0 CD A:ARG222 2.5 87.5 1.0 NH1 A:ARG222 2.9 96.0 1.0 NE A:ARG222 3.4 91.8 1.0 CB A:ARG222 3.4 79.1 1.0 CG A:ARG222 3.5 83.2 1.0 CZ A:ARG222 3.5 95.4 1.0 CAN A:1FL2003 3.6 0.5 1.0 CAH A:1FL2003 3.6 0.2 1.0 CD2 A:LEU219 3.7 62.1 1.0 CAO A:1FL2003 4.1 0.7 1.0 O A:ARG218 4.3 64.5 1.0 CA A:LEU219 4.5 64.7 1.0 CG A:ARG218 4.6 68.8 1.0 FAT A:1FL2003 4.7 0.3 1.0 O A:ALA291 4.7 84.0 1.0 C A:ARG218 4.7 65.2 1.0 CZ A:PHE223 4.8 74.5 1.0 N A:LEU219 4.8 65.4 1.0 NH2 A:ARG222 4.8 97.6 1.0 CA A:ARG222 4.8 76.4 1.0 CE2 A:PHE223 4.9 74.6 1.0 CG A:LEU219 5.0 63.2 1.0

Fluorine binding site 7 out of 12 in the Human Serum Albumin Complexed with Diflunisal


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 Complexed with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ B:F2001 b:70.6 occ:1.00 FAT B:1FL2001 0.0 70.6 1.0 CAN B:1FL2001 1.3 67.6 1.0 CAM B:1FL2001 2.3 67.0 1.0 CAO B:1FL2001 2.4 67.3 1.0 CAP B:1FL2001 3.0 66.3 1.0 CD2 B:LEU387 3.1 68.8 1.0 ND2 B:ASN391 3.1 63.1 1.0 CAI B:1FL2001 3.2 67.0 1.0 CG B:ASN391 3.5 60.9 1.0 CAF B:1FL2001 3.6 68.6 1.0 CAH B:1FL2001 3.7 66.9 1.0 CG B:LEU387 3.7 66.9 1.0 CB B:ASN391 3.7 59.0 1.0 O B:LEU387 3.8 63.1 1.0 CD1 B:ILE388 3.8 58.7 1.0 CAQ B:1FL2001 4.1 66.2 1.0 C B:LEU387 4.1 62.8 1.0 CAG B:1FL2001 4.1 68.0 1.0 CA B:ILE388 4.4 60.1 1.0 OD1 B:ASN391 4.4 59.5 1.0 CAJ B:1FL2001 4.4 67.2 1.0 N B:ILE388 4.4 61.2 1.0 CD1 B:LEU453 4.4 50.3 1.0 CB B:LEU387 4.6 66.0 1.0 FAE B:1FL2001 4.7 69.6 1.0 CD1 B:LEU387 4.9 67.5 1.0 OAD B:1FL2001 4.9 74.0 1.0 CA B:LEU387 5.0 63.5 1.0

Fluorine binding site 8 out of 12 in the Human Serum Albumin Complexed with Diflunisal


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 Complexed with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ B:F2001 b:69.6 occ:1.00 FAE B:1FL2001 0.0 69.6 1.0 CAF B:1FL2001 1.4 68.6 1.0 CAM B:1FL2001 2.4 67.0 1.0 CAG B:1FL2001 2.4 68.0 1.0 CA B:GLY434 3.4 59.0 1.0 N B:GLY434 3.4 58.9 1.0 SG B:CYS438 3.5 61.8 1.0 CAN B:1FL2001 3.6 67.6 1.0 CAH B:1FL2001 3.7 66.9 1.0 CG1 B:VAL433 3.9 58.4 1.0 SG B:CYS392 3.9 60.7 1.0 C B:VAL433 4.1 58.3 1.0 CB B:VAL433 4.1 58.5 1.0 CAO B:1FL2001 4.2 67.3 1.0 CE2 B:PHE403 4.4 50.1 1.0 CZ B:PHE403 4.4 48.6 1.0 O B:VAL433 4.6 59.7 1.0 CB B:ASN391 4.6 59.0 1.0 C B:GLY434 4.7 59.7 1.0 FAT B:1FL2001 4.7 70.6 1.0 CA B:VAL433 4.8 58.2 1.0 N B:CYS392 4.8 59.8 1.0 CA B:CYS392 5.0 59.6 1.0

Fluorine binding site 9 out of 12 in the Human Serum Albumin Complexed with Diflunisal


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 Complexed with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ B:F2002 b:99.2 occ:1.00 FAT B:1FL2002 0.0 99.2 1.0 CAN B:1FL2002 1.3 97.3 1.0 CAM B:1FL2002 2.3 98.2 1.0 CAO B:1FL2002 2.4 96.2 1.0 CAP B:1FL2002 3.0 95.3 1.0 CAI B:1FL2002 3.1 94.4 1.0 CD2 B:LEU347 3.3 50.3 1.0 CB B:LEU347 3.3 49.7 1.0 CAF B:1FL2002 3.6 98.1 1.0 CG2 B:VAL482 3.6 53.6 1.0 CAH B:1FL2002 3.7 96.6 1.0 O B:LEU347 3.7 44.5 1.0 CG B:LEU347 3.7 52.4 1.0 CA B:LEU347 4.0 47.9 1.0 CB B:ALA213 4.1 48.4 1.0 CAG B:1FL2002 4.1 97.4 1.0 C B:LEU347 4.1 46.4 1.0 CD1 B:LEU347 4.2 53.0 1.0 CAQ B:1FL2002 4.3 94.3 1.0 CAJ B:1FL2002 4.3 93.5 1.0 OAD B:1FL2002 4.6 94.3 1.0 FAE B:1FL2002 4.7 0.4 1.0 CB B:VAL482 4.9 53.4 1.0 CD B:LYS351 4.9 66.5 1.0

Fluorine binding site 10 out of 12 in the Human Serum Albumin Complexed with Diflunisal


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 Complexed with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ B:F2002 b:0.4 occ:1.00 FAE B:1FL2002 0.0 0.4 1.0 CAF B:1FL2002 1.4 98.1 1.0 CAM B:1FL2002 2.3 98.2 1.0 CAG B:1FL2002 2.4 97.4 1.0 CB B:ALA350 3.1 48.6 1.0 CAN B:1FL2002 3.6 97.3 1.0 CAH B:1FL2002 3.6 96.6 1.0 C B:ALA350 3.9 49.1 1.0 CD2 B:LEU331 4.0 55.7 1.0 O B:ALA350 4.0 49.3 1.0 CA B:ALA350 4.1 48.6 1.0 CAO B:1FL2002 4.2 96.2 1.0 N B:LYS351 4.2 52.7 1.0 CB B:LEU327 4.5 51.7 1.0 FAT B:1FL2002 4.7 99.2 1.0 CA B:LYS351 4.7 55.0 1.0 CD2 B:LEU327 4.8 50.4 1.0 O B:LEU347 4.8 44.5 1.0 CD1 B:LEU327 4.9 51.1 1.0 OE1 B:GLU354 4.9 67.1 1.0 CG B:LEU331 5.0 56.2 1.0 CD1 B:LEU331 5.0 52.6 1.0 CG B:LEU327 5.0 51.0 1.0

J.Ghuman, P.A.Zunszain, I.Petitpas, A.A.Bhattacharya, M.Otagiri, S.Curry. Structural Basis of the Drug-Binding Specificity of Human Serum Albumin. J.Mol.Biol. V. 353 38 2005.
ISSN: ISSN 0022-2836
PubMed: 16169013
DOI: 10.1016/J.JMB.2005.07.075