Iodine in PDB 3b2l: Iodide Derivative of Human Lfabp

The structure of Iodide Derivative of Human Lfabp, PDB code: 3b2l was solved by A.Sharma, M.Yogavel, A.Sharma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	29.018, 57.735, 75.196, 90.00, 90.00, 90.00
R / Rfree (%)	24.5 / 31.1

The binding sites of Iodine atom in the Iodide Derivative of Human Lfabp (pdb code 3b2l). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the Iodide Derivative of Human Lfabp, PDB code: 3b2l:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in the Iodide Derivative of Human Lfabp


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Iodide Derivative of Human Lfabp within 5.0Å range: probe atom residue distance (Å) B Occ A:I130 b:31.7 occ:0.35 I A:IOD130 0.0 31.7 0.3 I A:IOD130 1.1 34.1 0.3 I A:IOD133 3.1 37.2 0.2 N A:MET74 3.4 32.3 1.0 CB A:MET74 3.4 35.1 1.0 CA A:MET74 4.0 33.4 1.0 CB A:THR73 4.0 30.7 1.0 CE A:MET113 4.2 30.3 1.0 CF A:PLM150 4.2 25.4 0.7 C A:THR73 4.4 31.3 1.0 CE2 A:PHE18 4.4 25.4 1.0 CA A:THR73 4.4 30.5 1.0 CD1 A:ILE22 4.5 38.5 1.0 CE1 A:PHE95 4.6 28.0 1.0 SD A:MET113 4.6 30.3 1.0 CG A:MET74 4.6 38.0 1.0 CZ A:PHE18 4.7 28.2 1.0 CG A:PLM150 4.7 27.7 0.7 OG1 A:THR73 4.8 30.2 1.0 CE A:MET19 4.9 32.7 1.0 CG2 A:THR73 4.9 29.2 1.0

Iodine binding site 2 out of 6 in the Iodide Derivative of Human Lfabp


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Iodide Derivative of Human Lfabp within 5.0Å range: probe atom residue distance (Å) B Occ A:I130 b:34.1 occ:0.35 I A:IOD130 0.0 34.1 0.3 I A:IOD130 1.1 31.7 0.3 I A:IOD133 2.2 37.2 0.2 N A:MET74 3.8 32.3 1.0 CD1 A:ILE22 4.0 38.5 1.0 CB A:THR73 4.0 30.7 1.0 CB A:MET74 4.1 35.1 1.0 CE2 A:PHE18 4.2 25.4 1.0 CD1 A:ILE98 4.2 28.8 1.0 CZ A:PHE18 4.4 28.2 1.0 CE1 A:PHE95 4.4 28.0 1.0 CG1 A:ILE22 4.5 39.0 1.0 CA A:MET74 4.5 33.4 1.0 CG2 A:ILE22 4.6 40.2 1.0 OG1 A:THR73 4.6 30.2 1.0 CB A:ILE22 4.6 40.1 1.0 CE A:MET113 4.7 30.3 1.0 CA A:THR73 4.7 30.5 1.0 C A:THR73 4.8 31.3 1.0 CG2 A:THR73 4.8 29.2 1.0

Iodine binding site 3 out of 6 in the Iodide Derivative of Human Lfabp


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Iodide Derivative of Human Lfabp within 5.0Å range: probe atom residue distance (Å) B Occ A:I131 b:36.5 occ:0.22 N A:GLN12 3.4 31.2 1.0 O A:HOH174 3.8 38.5 1.0 CA A:SER11 3.8 29.9 1.0 CG A:GLN12 4.0 33.2 1.0 O A:GLN12 4.0 32.9 1.0 C A:SER11 4.0 30.6 1.0 CE A:LYS36 4.2 32.9 1.0 NZ A:LYS36 4.3 31.9 1.0 CA A:GLN12 4.4 31.6 1.0 NE2 A:GLN12 4.5 34.0 1.0 CB A:GLN12 4.6 31.5 1.0 CB A:SER11 4.6 29.8 1.0 C A:GLN12 4.7 32.1 1.0 CD A:GLN12 4.8 32.9 1.0 O A:GLN10 4.8 27.1 1.0 N A:SER11 4.8 28.6 1.0

Iodine binding site 4 out of 6 in the Iodide Derivative of Human Lfabp


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Iodide Derivative of Human Lfabp within 5.0Å range: probe atom residue distance (Å) B Occ A:I132 b:40.3 occ:0.33 OG1 A:THR51 3.0 28.4 1.0 O A:GLU40 3.4 28.0 1.0 N A:THR51 3.6 26.6 1.0 O A:LYS49 3.6 27.5 1.0 C A:LYS49 3.9 26.9 1.0 CA A:PHE50 4.0 26.8 1.0 CB A:THR51 4.0 27.2 1.0 C A:GLU40 4.1 27.7 1.0 C A:PHE50 4.1 26.4 1.0 CG2 A:VAL42 4.1 26.4 1.0 N A:PHE50 4.2 26.8 1.0 OE1 A:GLN60 4.2 33.0 1.0 O A:HOH169 4.2 37.8 1.0 CB A:GLU40 4.3 27.7 1.0 NE2 A:GLN60 4.3 34.8 1.0 CB A:LYS49 4.3 26.8 1.0 CA A:THR51 4.4 27.3 1.0 N A:VAL42 4.6 26.3 1.0 N A:ILE41 4.7 27.1 1.0 CD A:GLN60 4.7 32.5 1.0 CB A:VAL42 4.7 26.6 1.0 CA A:ILE41 4.8 26.7 1.0 C A:ILE41 4.8 26.5 1.0 CA A:LYS49 4.8 26.9 1.0 CA A:GLU40 4.8 28.2 1.0 O A:PHE50 5.0 25.6 1.0

Iodine binding site 5 out of 6 in the Iodide Derivative of Human Lfabp


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Iodide Derivative of Human Lfabp within 5.0Å range: probe atom residue distance (Å) B Occ A:I133 b:37.2 occ:0.22 I A:IOD130 2.2 34.1 0.3 I A:IOD130 3.1 31.7 0.3 OG1 A:THR73 3.4 30.2 1.0 CB A:THR73 3.5 30.7 1.0 CD1 A:ILE22 4.0 38.5 1.0 CB A:ILE22 4.1 40.1 1.0 N A:MET74 4.2 32.3 1.0 OG1 A:THR75 4.2 31.0 1.0 CD1 A:ILE98 4.2 28.8 1.0 CG2 A:THR73 4.3 29.2 1.0 CG2 A:ILE22 4.3 40.2 1.0 CG1 A:ILE22 4.6 39.0 1.0 CG2 A:THR75 4.6 30.5 1.0 CG A:LYS96 4.7 33.3 1.0 CA A:THR73 4.7 30.5 1.0 N A:THR75 4.8 32.1 1.0 CB A:LYS96 4.8 31.4 1.0 C A:THR73 4.9 31.3 1.0 O A:ILE22 4.9 40.3 1.0 CE1 A:PHE95 5.0 28.0 1.0

Iodine binding site 6 out of 6 in the Iodide Derivative of Human Lfabp


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Iodide Derivative of Human Lfabp within 5.0Å range: probe atom residue distance (Å) B Occ A:I134 b:35.1 occ:0.26 OG A:SER11 3.2 31.1 1.0 CD1 A:ILE123 3.6 26.2 1.0 CG A:GLU13 3.6 33.6 1.0 OE2 A:GLU13 3.8 36.4 1.0 N A:GLN12 3.9 31.2 1.0 CB A:SER11 4.0 29.8 1.0 CA A:GLN12 4.0 31.6 1.0 C A:SER11 4.0 30.6 1.0 O A:SER11 4.1 30.7 1.0 C A:GLN12 4.1 32.1 1.0 O A:LYS121 4.1 21.4 1.0 CG1 A:ILE123 4.2 23.8 1.0 CD A:GLU13 4.2 35.3 1.0 N A:GLU13 4.3 31.8 1.0 CG A:LYS121 4.5 22.7 1.0 CB A:GLU13 4.6 32.1 1.0 CB A:ILE123 4.6 24.1 1.0 O A:GLN12 4.6 32.9 1.0 CA A:SER11 4.6 29.9 1.0 CD A:LYS121 4.7 22.1 1.0 C A:LYS121 4.8 22.8 1.0 CE A:LYS121 4.8 24.2 1.0 N A:ILE123 4.8 24.4 1.0 CA A:GLU13 5.0 32.1 1.0 CB A:LYS121 5.0 23.1 1.0

A.Sharma, M.Yogavel, A.Sharma. Utility of Anion and Cation Combinations For Phasing of Protein Structures. J.Struct.Funct.Genom. V. 13 135 2012.
ISSN: ISSN 1345-711X
PubMed: 22562242
DOI: 10.1007/S10969-012-9137-3