Iodine in PDB 3ut8: Structural View of A Non Pfam Singleton and Crystal Packing Analysis

The structure of Structural View of A Non Pfam Singleton and Crystal Packing Analysis, PDB code: 3ut8 was solved by C.Cheng, N.Shaw, X.Zhang, M.Zhang, W.Ding, B.C.Wang, Z.J.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.15 / 2.17
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.105, 63.885, 96.909, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 22.7

The binding sites of Iodine atom in the Structural View of A Non Pfam Singleton and Crystal Packing Analysis (pdb code 3ut8). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 5 binding sites of Iodine where determined in the Structural View of A Non Pfam Singleton and Crystal Packing Analysis, PDB code: 3ut8:
Jump to Iodine binding site number: 1; 2; 3; 4; 5;

Iodine binding site 1 out of 5 in the Structural View of A Non Pfam Singleton and Crystal Packing Analysis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structural View of A Non Pfam Singleton and Crystal Packing Analysis within 5.0Å range: probe atom residue distance (Å) B Occ A:I131 b:49.2 occ:0.26 CD1 A:LEU67 3.3 38.3 1.0 N A:PRO64 3.9 29.1 1.0 CB A:MET63 4.0 26.6 0.1 CA A:PRO64 4.0 31.9 1.0 CB A:MET63 4.1 26.3 0.8 C A:MET63 4.1 25.4 1.0 CD A:PRO64 4.2 32.5 1.0 CG A:PRO64 4.2 35.0 1.0 CD1 A:LEU96 4.4 34.5 1.0 O A:MET63 4.4 27.9 1.0 CG A:LEU67 4.6 30.6 1.0 CD2 A:LEU96 4.6 38.4 1.0 CB A:PRO64 4.6 34.6 1.0 CA A:MET63 4.7 28.4 0.1 CA A:MET63 4.7 28.2 0.8 CG A:LEU96 4.9 34.2 1.0

Iodine binding site 2 out of 5 in the Structural View of A Non Pfam Singleton and Crystal Packing Analysis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Structural View of A Non Pfam Singleton and Crystal Packing Analysis within 5.0Å range: probe atom residue distance (Å) B Occ A:I132 b:48.0 occ:0.32 ND2 A:ASN111 3.9 35.1 1.0 CG1 A:ILE75 3.9 33.6 1.0 CD1 A:ILE114 4.1 36.5 1.0 CB A:ASP113 4.3 38.4 1.0 OD1 A:ASN111 4.4 39.4 1.0 CB A:ILE75 4.5 36.0 1.0 CG1 A:ILE114 4.5 33.9 1.0 CG A:ASN111 4.5 39.0 1.0 OD1 A:ASP113 4.6 48.8 1.0 CG2 A:ILE75 4.9 36.7 1.0

Iodine binding site 3 out of 5 in the Structural View of A Non Pfam Singleton and Crystal Packing Analysis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Structural View of A Non Pfam Singleton and Crystal Packing Analysis within 5.0Å range: probe atom residue distance (Å) B Occ A:I133 b:44.8 occ:0.37 O A:HOH193 3.0 39.9 1.0 CZ3 A:TRP77 3.7 32.0 1.0 O A:HOH149 4.0 30.8 1.0 CG2 A:THR68 4.2 42.8 1.0 CE3 A:TRP77 4.2 29.4 1.0 O A:THR68 4.2 31.7 1.0 CA A:ILE69 4.2 28.9 1.0 CZ A:PHE34 4.4 35.9 1.0 N A:ILE69 4.5 25.1 1.0 C A:THR68 4.5 32.9 1.0 CH2 A:TRP77 4.6 30.8 1.0 CA A:GLY72 4.6 33.8 1.0 CG1 A:ILE69 4.6 31.6 1.0 CE1 A:PHE34 4.8 38.1 1.0 O A:HOH181 5.0 39.1 1.0 CB A:ILE69 5.0 25.7 1.0

Iodine binding site 4 out of 5 in the Structural View of A Non Pfam Singleton and Crystal Packing Analysis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Structural View of A Non Pfam Singleton and Crystal Packing Analysis within 5.0Å range: probe atom residue distance (Å) B Occ B:I131 b:58.9 occ:0.28 CD1 B:LEU67 4.0 43.6 1.0 CD1 B:LEU96 4.1 43.0 1.0 N B:PRO64 4.1 37.1 1.0 CG B:PRO64 4.1 39.0 1.0 CB B:MET63 4.1 36.3 0.0 CB B:MET63 4.2 36.4 1.0 CA B:PRO64 4.2 40.0 1.0 C B:MET63 4.3 36.1 1.0 CD B:PRO64 4.3 35.8 1.0 CB B:PRO64 4.5 42.1 1.0 O B:MET63 4.6 36.7 1.0 CA B:MET63 4.9 36.0 0.0 CA B:MET63 4.9 36.1 1.0

Iodine binding site 5 out of 5 in the Structural View of A Non Pfam Singleton and Crystal Packing Analysis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Structural View of A Non Pfam Singleton and Crystal Packing Analysis within 5.0Å range: probe atom residue distance (Å) B Occ B:I132 b:56.9 occ:0.45 NZ B:LYS78 3.2 46.5 1.0 CD1 B:ILE75 3.3 53.6 1.0 CG2 B:ILE75 3.8 44.8 1.0 CE B:LYS78 3.9 45.5 1.0 CD1 B:LEU107 3.9 46.3 1.0 CD B:LYS78 3.9 47.2 1.0 CD1 B:ILE114 4.1 47.7 1.0 CG1 B:ILE75 4.4 52.5 1.0 CD2 B:LEU104 4.5 43.4 1.0 CB B:ILE75 4.5 43.2 1.0 CA B:ILE75 4.7 41.5 1.0 O B:GLY72 4.9 48.4 1.0

C.Cheng, N.Shaw, X.Zhang, M.Zhang, W.Ding, B.C.Wang, Z.J.Liu. Structural View of A Non Pfam Singleton and Crystal Packing Analysis. Plos One V. 7 31673 2012.
ISSN: ESSN 1932-6203
PubMed: 22363703
DOI: 10.1371/JOURNAL.PONE.0031673