Iodine in PDB 4owa: Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions

All present enzymatic activity of Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions:
3.2.1.17;

The structure of Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions, PDB code: 4owa was solved by S.W.M.Tanley, J.R.Helliwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.07 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	27.138, 62.561, 58.130, 90.00, 92.59, 90.00
R / Rfree (%)	18.4 / 24.1

The structure of Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions also contains other interesting chemical elements:

Platinum

(Pt)

3 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 32;

Binding sites:

The binding sites of Iodine atom in the Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions (pdb code 4owa). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 32 binding sites of Iodine where determined in the Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions, PDB code: 4owa:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 32 in the Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions within 5.0Å range: probe atom residue distance (Å) B Occ A:I201 b:17.7 occ:0.88 CA A:ARG21 3.7 11.5 1.0 N A:GLY22 3.9 10.8 1.0 C A:ARG21 3.9 11.1 1.0 CD A:ARG21 4.3 13.8 0.6 N A:ARG21 4.3 11.0 1.0 O A:ARG21 4.6 10.9 1.0 CA A:GLY22 4.7 10.7 1.0 CB A:ARG21 4.8 11.7 1.0

Iodine binding site 2 out of 32 in the Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions within 5.0Å range: probe atom residue distance (Å) B Occ A:I202 b:9.1 occ:0.71 CD A:ARG5 3.9 10.3 1.0 C1 A:DMS223 4.0 22.4 0.6 NE A:ARG5 4.0 10.6 1.0 CZ3 A:TRP123 4.2 11.7 1.0 CE2 A:PHE38 4.3 9.9 1.0 CE A:LYS33 4.4 15.0 1.0 CB A:ARG5 4.5 10.3 1.0 NZ A:LYS33 4.6 15.6 1.0 CG A:ARG5 4.7 10.3 1.0 CD A:LYS33 4.7 13.5 1.0 CZ A:PHE38 4.8 9.8 1.0 C2 A:DMS223 4.9 23.6 0.6 CE3 A:TRP123 5.0 11.5 1.0 CH2 A:TRP123 5.0 12.2 1.0

Iodine binding site 3 out of 32 in the Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions within 5.0Å range: probe atom residue distance (Å) B Occ A:I203 b:33.7 occ:0.82 CA A:ALA110 3.9 14.3 1.0 ND2 A:ASN113 3.9 25.6 0.8 CB A:ALA110 4.1 14.0 1.0 CB A:ASN113 4.3 23.4 1.0 CD A:ARG114 4.3 22.5 1.0 N A:ALA110 4.5 14.4 1.0 CG A:ARG114 4.5 22.0 1.0 O A:VAL109 4.5 15.1 1.0 O A:HOH319 4.6 21.2 1.0 CG A:ASN113 4.6 24.7 0.9 C A:VAL109 4.7 15.1 1.0 CG1 A:VAL109 4.7 18.1 1.0 C A:ALA110 5.0 14.1 1.0

Iodine binding site 4 out of 32 in the Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions within 5.0Å range: probe atom residue distance (Å) B Occ A:I204 b:17.7 occ:0.43 OE1 A:GLN121 2.8 14.3 0.2 CD1 A:ILE124 3.3 17.5 1.0 N A:GLY26 3.4 7.0 1.0 OG A:SER24 3.5 8.5 1.0 CD A:GLN121 3.6 14.7 0.5 CB A:SER24 3.6 8.6 1.0 CA A:GLY26 3.9 7.0 1.0 CG1 A:ILE124 4.0 16.5 1.0 N A:LEU25 4.1 7.7 1.0 CA A:GLN121 4.1 13.9 1.0 CG2 A:VAL120 4.1 13.6 1.0 N A:GLN121 4.3 13.9 1.0 NE2 A:GLN121 4.3 14.8 0.3 C A:SER24 4.4 7.7 1.0 CG A:GLN121 4.4 14.9 0.6 O A:VAL120 4.5 13.0 1.0 C A:LEU25 4.5 6.9 1.0 C A:VAL120 4.5 13.7 1.0 CA A:SER24 4.6 8.2 1.0 CA A:LEU25 4.7 7.3 1.0 CB A:GLN121 4.8 14.6 1.0 CB A:LEU25 4.9 7.6 1.0 CG2 A:ILE124 5.0 14.8 1.0 O A:SER24 5.0 7.4 1.0

Iodine binding site 5 out of 32 in the Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions within 5.0Å range: probe atom residue distance (Å) B Occ A:I205 b:11.5 occ:0.64 ND2 A:ASN74 3.6 19.8 1.0 N A:PRO79 3.8 12.8 1.0 C A:ILE78 3.9 12.9 1.0 CD A:PRO79 4.1 12.9 1.0 CA A:ILE78 4.2 13.6 1.0 N A:ILE78 4.2 13.8 1.0 O A:ILE78 4.3 12.1 1.0 ND2 A:ASN77 4.4 19.7 0.7 C A:ASN77 4.4 14.2 1.0 O A:ASN77 4.6 15.2 1.0 CA A:PRO79 4.6 12.3 1.0 O A:HOH344 4.8 25.7 1.0 CG A:ASN74 4.8 20.5 1.0 CG A:ASN77 4.9 17.5 0.8 CB A:ASN65 4.9 16.7 1.0

Iodine binding site 6 out of 32 in the Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions within 5.0Å range: probe atom residue distance (Å) B Occ A:I206 b:9.8 occ:0.87 NH1 A:ARG112 3.1 24.2 0.7 NZ A:LYS116 3.4 15.1 1.0 O B:HOH351 3.5 19.4 1.0 N B:PRO79 3.6 9.9 1.0 C B:ILE78 3.7 10.2 1.0 ND2 B:ASN74 3.8 9.2 1.0 ND2 B:ASN65 3.8 10.1 1.0 CD B:PRO79 3.9 10.6 1.0 CA B:ILE78 4.1 10.6 1.0 CE A:LYS116 4.2 14.8 1.0 O B:ILE78 4.2 9.1 1.0 CB B:ASN65 4.2 8.6 1.0 N B:ILE78 4.3 10.7 1.0 CA B:PRO79 4.4 9.7 1.0 CZ A:ARG112 4.4 23.2 0.6 CD A:LYS116 4.5 14.5 1.0 CG B:ASN65 4.6 9.3 1.0 C B:ASN77 4.6 11.0 1.0 CG A:ARG112 4.7 20.7 1.0 ND2 B:ASN77 4.7 13.2 0.5 CB B:PRO79 4.7 10.2 1.0 O B:ASN77 4.9 11.8 1.0 CG B:PRO79 4.9 10.6 1.0 CG B:ASN74 4.9 8.7 1.0 OD1 A:ASN106 5.0 13.1 1.0

Iodine binding site 7 out of 32 in the Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions within 5.0Å range: probe atom residue distance (Å) B Occ A:I207 b:20.8 occ:0.52 O A:HOH351 3.4 13.2 1.0 CA A:ALA90 3.8 9.6 1.0 CB A:ALA90 4.1 9.6 1.0 N A:ALA90 4.3 9.6 1.0 CG2 A:ILE78 4.4 13.7 1.0 CB A:ASN93 4.6 11.9 0.8 ND2 A:ASN93 4.6 14.2 0.7 CG A:ASN93 4.9 13.3 1.0 C A:THR89 4.9 9.9 1.0 CG2 A:THR89 4.9 11.1 1.0 O A:THR89 4.9 9.8 1.0 C A:ALA90 5.0 9.4 1.0

Iodine binding site 8 out of 32 in the Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions within 5.0Å range: probe atom residue distance (Å) B Occ A:I208 b:12.4 occ:0.69 PT1 A:QPT220 2.7 13.0 0.7 O1 A:QPT220 3.2 14.1 1.0 C1 A:QPT220 3.4 18.7 1.0 O A:ASN106 3.6 13.1 1.0 O4 A:QPT220 3.7 22.1 1.0 I A:IOD209 3.7 17.0 0.8 CB A:ASN106 3.8 12.5 1.0 C A:ASN106 3.9 12.9 1.0 CB A:ASN103 4.1 10.1 1.0 CG A:ASN103 4.2 10.7 1.0 OD1 A:ASN103 4.3 11.5 1.0 N A:ALA107 4.5 13.7 1.0 CA A:ASN106 4.5 11.9 1.0 O A:HOH311 4.7 10.7 1.0 ND2 A:ASN103 4.7 10.8 1.0 CA A:ALA107 4.8 14.7 1.0 CD A:ARG112 4.9 20.8 0.6 CG A:ASN106 5.0 12.9 1.0

Iodine binding site 9 out of 32 in the Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions within 5.0Å range: probe atom residue distance (Å) B Occ A:I209 b:17.0 occ:0.77 PT1 A:QPT220 2.5 13.0 0.7 I B:IOD204 3.5 20.7 0.7 O A:HOH311 3.6 10.7 1.0 CG A:ASN106 3.7 12.9 1.0 CB A:ASN106 3.7 12.5 1.0 I A:IOD208 3.7 12.4 0.7 ND2 A:ASN106 3.8 12.8 1.0 O B:HOH351 3.8 19.4 1.0 OD1 A:ASN106 4.2 13.1 1.0 O1 A:QPT220 4.5 14.1 1.0 CD A:ARG112 4.9 20.8 0.6

Iodine binding site 10 out of 32 in the Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Carboplatin Binding to Hewl Under Sodium Iodide Crystallisation Conditions within 5.0Å range: probe atom residue distance (Å) B Occ A:I210 b:14.9 occ:0.42 NH2 A:ARG112 3.3 24.4 0.6 ND2 B:ASN65 3.7 10.1 1.0 O A:HOH343 3.9 18.5 1.0 CA B:GLY67 3.9 14.9 1.0 CZ A:ARG112 4.2 23.2 0.6 OD1 B:ASN65 4.3 9.1 1.0 CB B:PRO70 4.3 16.8 1.0 CG B:ASN65 4.4 9.3 1.0 NH1 A:ARG112 4.5 24.2 0.7 CG B:PRO70 4.6 16.7 1.0 N B:GLY67 4.6 14.0 1.0 I B:IOD204 4.7 20.7 0.7 C B:GLY67 4.9 15.5 1.0

S.W.Tanley, J.R.Helliwell. Chemical Conversion of Cisplatin and Carboplatin with Histidine in A Model Protein Crystallized Under Sodium Iodide Conditions. Acta Crystallogr.,Sect.F V. 70 1127 2014.
ISSN: ESSN 2053-230X
PubMed: 25195879
DOI: 10.1107/S2053230X14013995