Iodine in PDB 4j2v: Crystal Structure of Equine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid

The structure of Crystal Structure of Equine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid, PDB code: 4j2v was solved by B.Sekula, A.Bujacz, K.Zielinski, G.Bujacz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.39 / 2.12
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	88.880, 88.880, 134.340, 90.00, 90.00, 120.00
R / Rfree (%)	18.1 / 23.8

The binding sites of Iodine atom in the Crystal Structure of Equine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid (pdb code 4j2v). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 8 binding sites of Iodine where determined in the Crystal Structure of Equine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid, PDB code: 4j2v:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iodine binding site 1 out of 8 in the Crystal Structure of Equine 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 Equine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I601 b:41.1 occ:1.00 I1 A:DIU601 0.0 41.1 1.0 C3 A:DIU601 2.1 40.2 1.0 C4 A:DIU601 3.0 37.3 1.0 C2 A:DIU601 3.1 40.8 1.0 O A:HOH930 3.2 44.7 1.0 O3 A:DIU601 3.3 42.8 1.0 CE2 A:PHE222 3.6 22.4 1.0 CZ A:PHE222 3.6 23.1 1.0 CD1 A:LEU218 3.7 28.9 1.0 CG2 A:ILE289 3.7 28.4 1.0 CG A:LEU218 3.9 29.3 1.0 CD2 A:LEU237 3.9 24.1 1.0 CD2 A:LEU218 4.0 32.3 1.0 CD1 A:ILE263 4.2 28.4 1.0 CG2 A:ILE233 4.2 28.9 1.0 C5 A:DIU601 4.3 39.3 1.0 O A:ILE289 4.3 27.3 1.0 C1 A:DIU601 4.5 40.1 1.0 C A:ILE289 4.7 27.5 1.0 CD2 A:PHE222 4.8 22.5 1.0 C6 A:DIU601 4.9 37.5 1.0 CE1 A:PHE222 4.9 22.0 1.0 O A:HOH862 4.9 47.3 1.0 CA A:ALA290 5.0 28.1 1.0

Iodine binding site 2 out of 8 in the Crystal Structure of Equine 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 Equine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I601 b:42.6 occ:1.00 I2 A:DIU601 0.0 42.6 1.0 C5 A:DIU601 2.1 39.3 1.0 C4 A:DIU601 2.9 37.3 1.0 C6 A:DIU601 3.1 37.5 1.0 O A:ARG256 3.3 26.3 1.0 N A:ALA260 3.5 29.6 1.0 CB A:ALA260 3.6 28.2 1.0 CA A:ALA260 3.7 28.1 1.0 OG A:SER286 3.7 35.8 1.0 CG A:ARG256 3.8 31.7 1.0 CB A:LEU259 4.0 31.5 1.0 CG A:LEU259 4.0 28.9 1.0 CD2 A:LEU259 4.0 30.6 1.0 CA A:SER286 4.1 29.0 1.0 C A:LEU259 4.2 31.2 1.0 C3 A:DIU601 4.2 40.2 1.0 O A:SER286 4.2 30.6 1.0 CB A:SER286 4.2 30.4 1.0 C A:ARG256 4.2 32.0 1.0 CD1 A:ILE289 4.3 27.8 1.0 C1 A:DIU601 4.3 40.1 1.0 CD1 A:ILE263 4.4 28.4 1.0 CA A:ARG256 4.6 28.6 1.0 NE A:ARG256 4.6 36.7 1.0 C A:SER286 4.6 27.2 1.0 CA A:LEU259 4.7 27.5 1.0 CB A:ILE289 4.7 29.0 1.0 CG2 A:ILE289 4.7 28.4 1.0 CB A:ARG256 4.8 30.5 1.0 CD A:ARG256 4.8 33.7 1.0 O A:LEU259 4.8 32.3 1.0 C2 A:DIU601 4.8 40.8 1.0

Iodine binding site 3 out of 8 in the Crystal Structure of Equine 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 Equine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I602 b:33.2 occ:1.00 I1 A:DIU602 0.0 33.2 1.0 C3 A:DIU602 2.0 29.7 1.0 C4 A:DIU602 2.9 26.4 1.0 C2 A:DIU602 3.1 33.5 1.0 O3 A:DIU602 3.4 36.8 1.0 CG1 A:VAL432 3.5 47.4 1.0 CB A:SER448 3.6 23.7 1.0 CB A:ASN390 3.7 23.5 1.0 OG A:SER448 3.7 26.4 1.0 SG A:CYS391 3.8 26.4 1.0 SG A:CYS437 4.0 28.5 1.0 CA A:VAL387 4.1 26.4 1.0 N A:CYS391 4.2 26.0 1.0 O A:VAL387 4.2 25.9 1.0 C5 A:DIU602 4.2 27.5 1.0 C1 A:DIU602 4.4 33.4 1.0 C A:ASN390 4.5 25.7 1.0 CZ A:PHE402 4.5 22.5 1.0 O A:LEU386 4.5 27.6 1.0 CA A:ASN390 4.6 25.4 1.0 C A:VAL387 4.6 27.9 1.0 CG A:ASN390 4.8 24.7 1.0 CA A:CYS391 4.8 23.5 1.0 CE2 A:PHE402 4.8 23.6 1.0 C6 A:DIU602 4.9 29.6 1.0 CG2 A:VAL387 4.9 27.9 1.0 CB A:VAL387 4.9 27.7 1.0 CB A:CYS391 4.9 23.3 1.0 CG1 A:VAL387 4.9 29.3 1.0 CA A:SER448 4.9 21.6 1.0 ND2 A:ASN390 5.0 24.8 1.0 N A:VAL387 5.0 25.9 1.0

Iodine binding site 4 out of 8 in the Crystal Structure of Equine 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 Equine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I602 b:30.8 occ:1.00 I2 A:DIU602 0.0 30.8 1.0 C5 A:DIU602 2.0 27.5 1.0 C4 A:DIU602 2.9 26.4 1.0 C6 A:DIU602 3.0 29.6 1.0 NE A:ARG484 3.5 20.2 1.0 CZ A:ARG484 3.8 20.7 1.0 CB A:PRO383 3.8 22.0 1.0 O A:PRO383 3.9 31.5 1.0 CG2 A:VAL387 3.9 27.9 1.0 CD A:ARG484 3.9 17.8 1.0 CB A:GLU449 3.9 22.3 1.0 CA A:PRO383 4.0 25.1 1.0 NH2 A:ARG484 4.1 22.4 1.0 CB A:LEU386 4.2 27.3 1.0 C3 A:DIU602 4.2 29.7 1.0 CD A:GLU449 4.2 24.6 1.0 CD1 A:LEU452 4.2 30.3 1.0 OE1 A:GLU449 4.2 26.7 1.0 C1 A:DIU602 4.2 33.4 1.0 CA A:GLU449 4.3 19.2 1.0 OG A:SER448 4.3 26.4 1.0 CG A:GLU449 4.4 24.6 1.0 C A:PRO383 4.4 29.0 1.0 NH1 A:ARG484 4.4 21.0 1.0 CD1 A:LEU445 4.4 23.2 1.0 N A:GLU449 4.5 18.4 1.0 CD1 A:LEU386 4.5 30.5 1.0 OE2 A:GLU449 4.6 23.9 1.0 N A:VAL387 4.6 25.9 1.0 C2 A:DIU602 4.8 33.5 1.0 CG A:ARG484 4.8 18.4 1.0 CG A:LEU386 5.0 30.7 1.0 C A:SER448 5.0 20.2 1.0

Iodine binding site 5 out of 8 in the Crystal Structure of Equine 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 Equine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I603 b:62.9 occ:1.00 I1 A:DIU603 0.0 62.9 1.0 C3 A:DIU603 2.1 52.4 1.0 C4 A:DIU603 3.0 51.5 1.0 C2 A:DIU603 3.1 51.3 1.0 O3 A:DIU603 3.3 51.6 1.0 OD1 A:ASP182 3.3 43.9 1.0 O A:LEU115 3.5 51.4 1.0 CB A:LEU181 3.6 41.0 1.0 CD A:PRO117 3.7 59.8 1.0 C A:LEU181 3.8 39.3 1.0 CG A:PRO117 3.8 60.1 1.0 N A:ASP182 3.9 40.7 1.0 O A:LEU181 3.9 37.7 1.0 CE A:LYS185 4.0 43.3 1.0 CA A:ASP182 4.2 37.2 1.0 C5 A:DIU603 4.3 50.7 1.0 NZ A:LYS185 4.3 46.5 1.0 CA A:LEU181 4.3 40.1 1.0 N A:PRO117 4.3 58.2 1.0 C A:LEU115 4.4 50.9 1.0 C1 A:DIU603 4.4 49.4 1.0 CG A:ASP182 4.5 44.9 1.0 CA A:LYS116 4.5 57.0 1.0 CB A:LYS185 4.6 33.9 1.0 CD A:LYS185 4.8 38.7 1.0 C A:LYS116 4.8 57.8 1.0 CG A:LEU181 4.8 41.2 1.0 O A:ILE178 4.9 48.3 1.0 CD1 A:LEU181 4.9 41.1 1.0 C6 A:DIU603 4.9 49.2 1.0 N A:LYS116 4.9 53.3 1.0 CB A:ASP182 5.0 40.3 1.0 CB A:PRO117 5.0 59.9 1.0

Iodine binding site 6 out of 8 in the Crystal Structure of Equine 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 Equine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I603 b:46.1 occ:1.00 I2 A:DIU603 0.0 46.1 1.0 C5 A:DIU603 2.1 50.7 1.0 C4 A:DIU603 2.9 51.5 1.0 C6 A:DIU603 3.0 49.2 1.0 OH A:TYR137 3.5 44.1 1.0 CE1 A:TYR137 3.5 39.4 1.0 CG1 A:ILE188 3.5 31.1 1.0 CA A:LYS185 3.8 30.4 1.0 N A:LYS185 3.9 31.1 1.0 CZ A:TYR137 3.9 40.1 1.0 CG A:LEU184 3.9 31.1 1.0 CD2 A:LEU184 4.1 30.4 1.0 CG2 A:VAL141 4.1 30.6 1.0 CB A:LYS185 4.2 33.9 1.0 C A:LEU184 4.2 31.3 1.0 CB A:ILE188 4.2 29.5 1.0 C3 A:DIU603 4.2 52.4 1.0 O A:LEU184 4.3 29.6 1.0 C1 A:DIU603 4.3 49.4 1.0 CB A:LEU184 4.6 32.7 1.0 CD1 A:TYR137 4.6 37.3 1.0 O A:LEU181 4.6 37.7 1.0 CG A:LYS185 4.6 35.2 1.0 CD1 A:LEU115 4.6 34.6 1.0 CG2 A:ILE188 4.7 30.9 1.0 CD1 A:ILE188 4.7 30.1 1.0 C2 A:DIU603 4.8 51.3 1.0 O2 A:FMT612 4.9 33.0 1.0

Iodine binding site 7 out of 8 in the Crystal Structure of Equine 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 Equine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I604 b:58.2 occ:0.55 I1 A:DIU604 0.0 58.2 0.6 C3 A:DIU604 2.1 32.3 0.6 C2 A:DIU604 3.0 32.9 0.6 C4 A:DIU604 3.0 32.6 0.6 O3 A:DIU604 3.0 37.1 0.6 CA A:LYS544 3.2 32.3 1.0 CB A:ASN404 3.4 22.9 1.0 CB A:LYS544 3.6 34.5 1.0 N A:LYS544 3.7 32.4 1.0 CD2 A:LEU528 3.8 20.6 1.0 CD2 A:LEU547 3.9 30.5 1.0 O A:LEU543 3.9 30.0 1.0 CD1 A:LEU528 3.9 26.9 1.0 C A:LEU543 3.9 30.9 1.0 ND2 A:ASN404 4.0 23.9 1.0 CG A:ASN404 4.0 23.0 1.0 CG A:LYS544 4.1 35.6 1.0 O A:HOH908 4.1 40.2 1.0 CB A:LEU547 4.1 29.2 1.0 C1 A:DIU604 4.3 30.2 0.6 C5 A:DIU604 4.3 32.7 0.6 O A:LYS540 4.4 38.0 1.0 C A:LYS544 4.4 31.7 1.0 CG2 A:VAL408 4.4 19.6 1.0 C A:ASN404 4.4 21.6 1.0 CA A:ASN404 4.5 21.5 1.0 CG A:LEU528 4.5 26.4 1.0 CB A:LEU543 4.5 32.0 1.0 O A:LYS544 4.6 31.4 1.0 O A:ASN404 4.6 24.3 1.0 CG A:LEU547 4.6 29.2 1.0 N A:ALA405 4.8 20.7 1.0 C6 A:DIU604 4.8 32.0 0.6 CA A:LEU543 4.9 31.4 1.0 OD1 A:ASP401 5.0 34.8 1.0

Iodine binding site 8 out of 8 in the Crystal Structure of Equine 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 Equine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I604 b:99.2 occ:0.55 I2 A:DIU604 0.0 99.2 0.6 C5 A:DIU604 2.1 32.7 0.6 CB A:LYS540 2.9 43.6 1.0 C6 A:DIU604 3.0 32.0 0.6 C4 A:DIU604 3.0 32.6 0.6 CD A:LYS540 3.3 56.9 1.0 CA A:ALA405 3.3 20.7 1.0 CG A:LYS540 3.4 45.4 1.0 O A:ALA405 3.5 17.0 1.0 CB A:ALA405 3.6 22.0 1.0 C A:ALA405 3.9 18.4 1.0 CA A:LYS540 4.1 40.2 1.0 CB A:VAL408 4.2 20.9 1.0 CE A:LYS540 4.2 59.0 1.0 C1 A:DIU604 4.3 30.2 0.6 CG1 A:VAL408 4.3 16.4 1.0 C3 A:DIU604 4.3 32.3 0.6 N A:ALA405 4.4 20.7 1.0 CG A:ARG409 4.5 32.7 1.0 C A:LYS540 4.6 37.7 1.0 O A:LYS540 4.6 38.0 1.0 NE A:ARG409 4.7 36.5 1.0 CG2 A:VAL408 4.7 19.6 1.0 C2 A:DIU604 4.8 32.9 0.6 O A:ASN404 5.0 24.3 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