Iodine in PDB 5ems: Crystal Structure of An Iodinated Insulin Analog

The structure of Crystal Structure of An Iodinated Insulin Analog, PDB code: 5ems was solved by M.C.Lawrence, V.Pandyarajan, Z.Wan, M.A.Weiss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.85 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.430, 61.630, 58.580, 90.00, 111.38, 90.00
R / Rfree (%)	16.3 / 23.3

The structure of Crystal Structure of An Iodinated Insulin Analog also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Iodine atom in the Crystal Structure of An Iodinated Insulin Analog (pdb code 5ems). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the Crystal Structure of An Iodinated Insulin Analog, PDB code: 5ems:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in the Crystal Structure of An Iodinated Insulin Analog


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 An Iodinated Insulin Analog within 5.0Å range: probe atom residue distance (Å) B Occ B:I26 b:50.4 occ:1.00 IE B:IYR26 0.0 50.4 1.0 CE B:IYR26 2.1 28.1 1.0 CD B:IYR26 3.0 29.3 1.0 CF B:IYR26 3.1 30.1 1.0 OF B:IYR26 3.4 36.0 1.0 CG2 A:ILE2 3.9 29.9 1.0 CG2 A:VAL3 3.9 35.1 1.0 CA B:GLY8 4.3 22.0 1.0 CC B:IYR26 4.3 37.0 1.0 CG B:IYR26 4.4 41.4 1.0 CE1 D:TYR16 4.7 27.1 1.0 CD1 B:LEU11 4.8 25.3 1.0 O B:GLY8 4.9 22.8 1.0 CH B:IYR26 4.9 41.6 1.0 CA B:PRO28 5.0 60.5 1.0

Iodine binding site 2 out of 6 in the Crystal Structure of An Iodinated Insulin Analog


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 An Iodinated Insulin Analog within 5.0Å range: probe atom residue distance (Å) B Occ D:I26 b:51.8 occ:1.00 IE D:IYR26 0.0 51.8 1.0 CE D:IYR26 2.0 36.0 1.0 CD D:IYR26 2.9 32.9 1.0 CF D:IYR26 3.1 33.8 1.0 OF D:IYR26 3.4 35.1 1.0 CG2 C:VAL3 3.9 31.2 1.0 CG2 C:ILE2 3.9 26.1 1.0 CD1 D:LEU11 4.2 29.9 1.0 CC D:IYR26 4.3 34.8 1.0 CA D:GLY8 4.3 27.9 1.0 O D:THR27 4.3 74.3 1.0 CG D:IYR26 4.4 38.3 1.0 O D:GLY8 4.6 31.6 1.0 CE1 B:TYR16 4.6 32.5 1.0 CH D:IYR26 4.8 36.8 1.0 CA D:PRO28 4.8 68.8 1.0 C D:GLY8 4.9 26.5 1.0 CB D:LEU11 4.9 26.8 1.0 C D:THR27 4.9 69.0 1.0 CG2 D:VAL12 5.0 27.1 1.0

Iodine binding site 3 out of 6 in the Crystal Structure of An Iodinated Insulin Analog


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 An Iodinated Insulin Analog within 5.0Å range: probe atom residue distance (Å) B Occ F:I26 b:69.6 occ:1.00 IE F:IYR26 0.0 69.6 1.0 CE F:IYR26 2.0 39.4 1.0 CD F:IYR26 3.0 30.8 1.0 CF F:IYR26 3.0 41.7 1.0 OF F:IYR26 3.3 46.1 1.0 CG2 E:ILE2 3.6 35.9 1.0 CG2 E:VAL3 3.7 33.4 1.0 CE1 H:TYR16 4.2 35.2 1.0 CC F:IYR26 4.3 30.8 1.0 CG F:IYR26 4.3 42.1 1.0 CA F:GLY8 4.4 29.3 1.0 CA F:PRO28 4.6 57.4 1.0 O E:HOH205 4.7 48.1 1.0 N F:PRO28 4.8 59.5 1.0 CH F:IYR26 4.8 42.0 1.0 CB F:PRO28 4.9 62.1 1.0 O F:GLY8 4.9 30.0 1.0 CD1 H:TYR16 4.9 36.5 1.0 CD1 F:LEU11 5.0 29.8 1.0 C F:THR27 5.0 64.9 1.0

Iodine binding site 4 out of 6 in the Crystal Structure of An Iodinated Insulin Analog


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 An Iodinated Insulin Analog within 5.0Å range: probe atom residue distance (Å) B Occ H:I26 b:60.5 occ:1.00 IE H:IYR26 0.0 60.5 1.0 CE H:IYR26 2.0 45.3 1.0 O H:HOH106 2.8 19.7 1.0 CF H:IYR26 3.0 41.7 1.0 CD H:IYR26 3.0 32.5 1.0 OF H:IYR26 3.2 36.7 1.0 CG2 G:ILE2 3.8 35.0 1.0 CG H:IYR26 4.3 45.0 1.0 CC H:IYR26 4.3 34.0 1.0 CA H:GLY8 4.4 30.4 1.0 CG2 G:VAL3 4.4 50.5 1.0 CD1 H:LEU11 4.4 28.1 1.0 CA H:PRO28 4.8 58.7 1.0 CH H:IYR26 4.8 44.1 1.0 CE1 F:TYR16 4.9 35.4 1.0

Iodine binding site 5 out of 6 in the Crystal Structure of An Iodinated Insulin Analog


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 An Iodinated Insulin Analog within 5.0Å range: probe atom residue distance (Å) B Occ J:I26 b:52.1 occ:1.00 IE J:IYR26 0.0 52.1 1.0 CE J:IYR26 2.0 27.8 1.0 CD J:IYR26 3.0 27.0 1.0 CF J:IYR26 3.0 33.5 1.0 OF J:IYR26 3.3 30.5 1.0 CG2 I:VAL3 3.7 36.1 1.0 CG2 I:ILE2 4.0 28.5 1.0 CA J:GLY8 4.3 23.6 1.0 CC J:IYR26 4.3 27.5 1.0 CG J:IYR26 4.3 38.4 1.0 O J:THR27 4.4 65.2 1.0 CE1 L:TYR16 4.6 29.4 1.0 O I:HOH210 4.8 39.6 1.0 CD1 J:LEU11 4.8 30.8 1.0 O J:GLY8 4.8 21.5 1.0 CH J:IYR26 4.8 32.7 1.0 CG1 J:VAL12 4.9 30.0 1.0 C J:GLY8 5.0 25.8 1.0

Iodine binding site 6 out of 6 in the Crystal Structure of An Iodinated Insulin Analog


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 An Iodinated Insulin Analog within 5.0Å range: probe atom residue distance (Å) B Occ L:I26 b:50.7 occ:1.00 IE L:IYR26 0.0 50.7 1.0 CE L:IYR26 2.0 44.7 1.0 CD L:IYR26 3.0 43.1 1.0 CF L:IYR26 3.0 35.6 1.0 OF L:IYR26 3.3 38.3 1.0 CG2 K:VAL3 3.9 27.1 1.0 CG2 K:ILE2 4.0 33.2 1.0 CA L:GLY8 4.2 24.4 1.0 CD1 L:LEU11 4.3 27.8 1.0 CC L:IYR26 4.3 42.5 1.0 CG L:IYR26 4.4 35.3 1.0 O L:THR27 4.7 63.9 1.0 CE1 J:TYR16 4.7 27.7 1.0 O L:GLY8 4.7 26.6 1.0 CB L:LEU11 4.9 25.6 1.0 CH L:IYR26 4.9 41.5 1.0 C L:GLY8 4.9 29.2 1.0

K.El Hage, V.Pandyarajan, N.B.Phillips, B.J.Smith, J.G.Menting, J.Whittaker, M.C.Lawrence, M.Meuwly, M.A.Weiss. Extending Halogen-Based Medicinal Chemistry to Proteins: Iodo-Insulin As A Case Study. J. Biol. Chem. V. 291 27023 2016.
ISSN: ESSN 1083-351X
PubMed: 27875310
DOI: 10.1074/JBC.M116.761015