Iodine in PDB 4jk4: Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid

The structure of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid, PDB code: 4jk4 was solved by K.Zielinski, A.Bujacz, B.Sekula, G.Bujacz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.53 / 2.65
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	215.410, 44.800, 146.900, 90.00, 115.77, 90.00
R / Rfree (%)	18.8 / 24.6

The structure of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid also contains other interesting chemical elements:

Calcium

(Ca)

7 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid (pdb code 4jk4). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 16 binding sites of Iodine where determined in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid, PDB code: 4jk4:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 16 in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I601 b:0.7 occ:1.00 I1 A:DIU601 0.0 0.7 1.0 C3 A:DIU601 2.1 38.5 1.0 C4 A:DIU601 3.0 38.1 1.0 C2 A:DIU601 3.2 35.5 1.0 NZ A:LYS221 3.3 51.5 1.0 O3 A:DIU601 3.4 30.9 1.0 NH2 A:ARG217 3.8 41.2 1.0 CD2 A:LEU218 3.8 23.6 1.0 C5 A:DIU601 4.4 36.1 1.0 CE2 A:PHE222 4.4 22.0 1.0 CE A:LYS221 4.4 53.5 1.0 CD1 A:LEU218 4.4 25.3 1.0 O A:ILE289 4.4 34.9 1.0 CZ A:PHE222 4.5 19.3 1.0 C1 A:DIU601 4.5 36.9 1.0 CD2 A:LEU237 4.5 14.3 1.0 CG2 A:ILE289 4.6 20.1 1.0 CZ A:ARG217 4.7 41.7 1.0 CG A:LEU218 4.8 22.9 1.0 CA A:ALA290 4.9 34.9 1.0 NH1 A:ARG217 5.0 37.5 1.0 C A:ILE289 5.0 37.0 1.0 C6 A:DIU601 5.0 35.6 1.0

Iodine binding site 2 out of 16 in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I601 b:43.8 occ:1.00 I2 A:DIU601 0.0 43.8 1.0 C5 A:DIU601 2.1 36.1 1.0 C4 A:DIU601 3.0 38.1 1.0 C6 A:DIU601 3.1 35.6 1.0 CB A:ALA260 3.7 19.4 1.0 CA A:ALA260 3.9 19.2 1.0 N A:ALA260 4.0 18.5 1.0 O A:ARG256 4.0 22.6 1.0 CD2 A:LEU259 4.1 22.5 1.0 CG2 A:ILE289 4.1 20.1 1.0 CB A:SER286 4.2 28.2 1.0 CG A:LEU259 4.2 22.8 1.0 CG A:ARG256 4.2 18.1 1.0 CA A:SER286 4.2 26.8 1.0 CB A:LEU259 4.3 17.0 1.0 C3 A:DIU601 4.3 38.5 1.0 OG A:SER286 4.4 30.3 1.0 C1 A:DIU601 4.4 36.9 1.0 O A:SER286 4.4 19.8 1.0 CD1 A:ILE289 4.4 30.7 1.0 CB A:ILE289 4.5 28.9 1.0 C A:LEU259 4.5 23.2 1.0 NE A:ARG256 4.5 27.2 1.0 C A:SER286 4.8 26.1 1.0 CD1 A:ILE263 4.8 18.5 1.0 O A:LEU259 4.9 23.5 1.0 C2 A:DIU601 4.9 35.5 1.0 CD A:ARG256 4.9 22.2 1.0

Iodine binding site 3 out of 16 in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I602 b:98.1 occ:1.00 I1 A:DIU602 0.0 98.1 1.0 C3 A:DIU602 2.1 49.5 1.0 C4 A:DIU602 3.1 52.6 1.0 C2 A:DIU602 3.1 49.4 1.0 O3 A:DIU602 3.3 48.4 1.0 CB A:ASN390 3.8 43.5 1.0 SG A:CYS391 4.0 34.4 1.0 CG1 A:VAL432 4.1 41.1 1.0 O A:ILE387 4.3 58.4 1.0 CG2 A:THR448 4.3 54.5 1.0 C5 A:DIU602 4.4 54.2 1.0 CA A:ILE387 4.5 54.2 1.0 C1 A:DIU602 4.5 53.7 1.0 CG2 A:ILE387 4.5 52.0 1.0 CB A:THR448 4.5 52.4 1.0 SG A:CYS437 4.5 63.3 1.0 N A:CYS391 4.5 45.6 1.0 C A:ASN390 4.7 45.9 1.0 CA A:ASN390 4.8 49.6 1.0 CG2 A:VAL432 4.9 31.7 1.0 CG A:ASN390 4.9 43.1 1.0 C A:ILE387 4.9 57.5 1.0 CB A:ILE387 4.9 51.7 1.0 CG1 A:ILE387 4.9 49.6 1.0 OG1 A:THR448 5.0 52.6 1.0 C6 A:DIU602 5.0 54.9 1.0

Iodine binding site 4 out of 16 in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I602 b:96.3 occ:1.00 I2 A:DIU602 0.0 96.3 1.0 C5 A:DIU602 2.1 54.2 1.0 C4 A:DIU602 3.1 52.6 1.0 C6 A:DIU602 3.1 54.9 1.0 OE2 A:GLU449 3.3 56.5 1.0 NE A:ARG484 3.5 35.8 1.0 NH2 A:ARG484 3.6 42.3 1.0 CZ A:ARG484 3.7 41.0 1.0 CB A:PRO383 3.8 36.8 1.0 CG1 A:ILE387 3.9 49.6 1.0 CD A:GLU449 3.9 56.6 1.0 CG A:GLU449 4.1 50.3 1.0 O A:PRO383 4.1 37.6 1.0 CD1 A:LEU452 4.2 23.1 1.0 OG1 A:THR448 4.2 52.6 1.0 CA A:PRO383 4.2 40.0 1.0 CD A:ARG484 4.3 34.0 1.0 CB A:LEU386 4.3 54.8 1.0 C3 A:DIU602 4.4 49.5 1.0 C1 A:DIU602 4.5 53.7 1.0 CD1 A:ILE387 4.5 49.2 1.0 NH1 A:ARG484 4.6 43.5 1.0 C A:PRO383 4.7 41.3 1.0 N A:ILE387 4.9 56.0 1.0 OE1 A:GLU449 4.9 59.9 1.0

Iodine binding site 5 out of 16 in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I603 b:76.3 occ:1.00 I1 A:DIU603 0.0 76.3 1.0 C3 A:DIU603 2.0 61.4 1.0 C4 A:DIU603 3.0 65.3 1.0 C2 A:DIU603 3.1 62.9 1.0 O3 A:DIU603 3.2 64.5 1.0 OH A:TYR137 3.4 15.8 1.0 N A:ARG185 3.7 39.9 1.0 CB A:MET184 3.8 35.0 1.0 CG A:MET184 3.9 54.3 1.0 SD A:MET184 3.9 69.1 1.0 C A:MET184 4.0 40.8 1.0 CA A:ARG185 4.0 38.3 1.0 CE1 A:TYR137 4.0 21.0 1.0 O A:ILE181 4.2 39.1 1.0 CZ A:TYR137 4.2 19.9 1.0 C5 A:DIU603 4.3 68.5 1.0 CG2 A:VAL188 4.4 26.0 1.0 CD1 A:TYR160 4.4 32.2 1.0 C1 A:DIU603 4.4 64.8 1.0 O A:MET184 4.4 39.0 1.0 CB A:ARG185 4.5 44.4 1.0 CA A:MET184 4.5 33.7 1.0 CE1 A:TYR160 4.5 33.1 1.0 CG2 A:ILE181 4.7 38.6 1.0 C6 A:DIU603 4.9 68.3 1.0

Iodine binding site 6 out of 16 in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I603 b:0.4 occ:1.00 I2 A:DIU603 0.0 0.4 1.0 C5 A:DIU603 2.1 68.5 1.0 C4 A:DIU603 3.0 65.3 1.0 O4 A:PEG605 3.1 32.6 1.0 C6 A:DIU603 3.2 68.3 1.0 OH A:TYR160 3.7 31.5 1.0 C4 A:PEG605 3.8 31.8 1.0 NH2 A:ARG185 4.1 69.3 1.0 C3 A:PEG605 4.1 31.0 1.0 CB A:PRO117 4.2 73.8 1.0 CD1 A:ILE181 4.3 52.0 1.0 C3 A:DIU603 4.4 61.4 1.0 CD A:PRO117 4.4 75.0 1.0 CB A:LEU115 4.4 67.3 1.0 C1 A:DIU603 4.5 64.8 1.0 CG A:PRO117 4.5 74.7 1.0 CG2 A:ILE181 4.6 38.6 1.0 CE1 A:TYR160 4.7 33.1 1.0 CZ A:TYR160 4.7 32.7 1.0 N A:PRO117 4.8 76.1 1.0 CA A:PRO117 4.8 74.4 1.0 CD1 A:LEU115 4.8 59.6 1.0 CD1 A:LEU122 5.0 57.3 1.0 C2 A:DIU603 5.0 62.9 1.0

Iodine binding site 7 out of 16 in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I604 b:76.7 occ:1.00 I1 A:DIU604 0.0 76.7 1.0 C3 A:DIU604 2.2 52.9 1.0 C4 A:DIU604 3.2 50.7 1.0 C2 A:DIU604 3.2 51.4 1.0 O3 A:DIU604 3.4 49.4 1.0 CZ2 A:TRP213 3.5 39.9 1.0 O A:ASP450 3.5 23.3 1.0 CH2 A:TRP213 3.6 40.5 1.0 CD2 A:LEU197 3.9 27.0 1.0 CG A:LEU454 3.9 27.5 1.0 NH1 A:ARG194 4.1 38.5 1.0 CB A:SER453 4.1 28.9 1.0 C A:ASP450 4.3 37.7 1.0 CA A:ASP450 4.3 42.2 1.0 CB A:ASP450 4.4 33.8 1.0 CD2 A:LEU454 4.4 23.1 1.0 CE2 A:TRP213 4.4 37.9 1.0 CD1 A:LEU454 4.5 25.7 1.0 C5 A:DIU604 4.6 51.8 1.0 O A:HOH717 4.6 38.8 1.0 CZ3 A:TRP213 4.6 41.8 1.0 C1 A:DIU604 4.6 54.6 1.0 N A:LEU454 4.7 21.5 1.0 CG A:ASP450 4.8 68.8 1.0 CG A:LEU197 4.8 25.3 1.0 OG A:SER453 4.8 33.1 1.0

Iodine binding site 8 out of 16 in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I604 b:51.7 occ:1.00 I2 A:DIU604 0.0 51.7 1.0 C5 A:DIU604 2.2 51.8 1.0 C6 A:DIU604 3.1 52.5 1.0 C4 A:DIU604 3.2 50.7 1.0 OG A:SER201 3.6 26.6 1.0 CB A:SER201 3.9 26.5 1.0 CD1 A:LEU210 4.0 29.5 1.0 CE3 A:TRP213 4.1 37.9 1.0 CB A:TRP213 4.1 35.0 1.0 CD2 A:TRP213 4.1 35.0 1.0 CG A:TRP213 4.2 35.6 1.0 CG A:LEU197 4.3 25.3 1.0 CD1 A:LEU197 4.4 22.6 1.0 C1 A:DIU604 4.5 54.6 1.0 C3 A:DIU604 4.5 52.9 1.0 CA A:LEU210 4.5 29.2 1.0 CA A:ARG198 4.5 11.7 1.0 O A:LEU197 4.5 22.0 1.0 CD2 A:LEU480 4.7 33.8 1.0 N A:ARG198 4.8 15.5 1.0 C A:LEU197 4.8 18.3 1.0 N A:LEU210 4.9 30.7 1.0 CZ3 A:TRP213 4.9 41.8 1.0 CD1 A:TRP213 4.9 37.5 1.0 O A:ALA209 5.0 29.4 1.0 CE2 A:TRP213 5.0 37.9 1.0

Iodine binding site 9 out of 16 in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:I601 b:0.7 occ:1.00 I1 B:DIU601 0.0 0.7 1.0 C3 B:DIU601 2.1 40.3 1.0 C4 B:DIU601 3.0 38.6 1.0 C2 B:DIU601 3.2 38.4 1.0 O3 B:DIU601 3.4 35.6 1.0 NZ B:LYS221 3.8 51.6 1.0 NH2 B:ARG217 3.9 64.5 1.0 CD2 B:LEU218 4.3 29.7 1.0 C5 B:DIU601 4.3 38.0 1.0 CG B:LEU218 4.4 31.8 1.0 CD1 B:LEU218 4.4 33.4 1.0 CD2 B:LEU237 4.5 33.0 1.0 C1 B:DIU601 4.5 38.6 1.0 O B:ILE289 4.5 39.5 1.0 CE2 B:PHE222 4.6 35.7 1.0 CG2 B:ILE289 4.7 26.6 1.0 CZ B:PHE222 4.8 36.2 1.0 CA B:ALA290 4.8 40.5 1.0 CE B:LYS221 4.9 50.0 1.0 CZ B:ARG217 5.0 65.7 1.0 C6 B:DIU601 5.0 38.2 1.0

Iodine binding site 10 out of 16 in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:I601 b:48.2 occ:1.00 I2 B:DIU601 0.0 48.2 1.0 C5 B:DIU601 2.0 38.0 1.0 C4 B:DIU601 2.9 38.6 1.0 C6 B:DIU601 3.0 38.2 1.0 CB B:ALA260 3.7 21.5 1.0 CA B:ALA260 3.9 29.6 1.0 O B:ARG256 3.9 32.1 1.0 OG B:SER286 3.9 32.7 1.0 N B:ALA260 3.9 30.6 1.0 CB B:SER286 4.0 32.4 1.0 CG B:LEU259 4.2 24.9 1.0 C3 B:DIU601 4.2 40.3 1.0 CA B:SER286 4.3 27.1 1.0 CD2 B:LEU259 4.3 18.4 1.0 CG B:ARG256 4.3 37.7 1.0 C1 B:DIU601 4.3 38.6 1.0 CB B:LEU259 4.3 21.2 1.0 C B:LEU259 4.5 31.7 1.0 CD1 B:ILE289 4.5 24.3 1.0 O B:SER286 4.5 30.2 1.0 CB B:ILE289 4.7 28.1 1.0 NE B:ARG256 4.7 44.8 1.0 CD1 B:ILE263 4.8 22.2 1.0 C B:SER286 4.8 28.2 1.0 C2 B:DIU601 4.9 38.4 1.0 CG2 B:ILE289 4.9 26.6 1.0 C B:ARG256 4.9 33.8 1.0

B.Sekula, K.Zielinski, A.Bujacz. Crystallographic Studies of the Complexes of Bovine and Equine Serum Albumin with 3,5-Diiodosalicylic Acid. Int.J.Biol.Macromol. V. 60C 316 2013.
ISSN: ISSN 0141-8130
PubMed: 23769932
DOI: 10.1016/J.IJBIOMAC.2013.06.004