Iodine in PDB 4op2: Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate

The structure of Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate, PDB code: 4op2 was solved by S.R.Jordan, S.Chmait, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.32 / 2.24
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	149.053, 149.053, 131.833, 90.00, 90.00, 120.00
R / Rfree (%)	21.9 / 27

The structure of Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 26;

Binding sites:

The binding sites of Iodine atom in the Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate (pdb code 4op2). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 26 binding sites of Iodine where determined in the Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate, PDB code: 4op2:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 26 in the Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I703 b:64.8 occ:0.95 N A:PHE472 3.5 56.8 1.0 CB A:TYR468 3.8 71.3 1.0 N A:ILE473 3.9 54.4 1.0 N A:TYR468 3.9 76.8 1.0 CD2 A:TYR468 4.0 59.4 1.0 CB A:PHE466 4.1 96.5 1.0 OE1 A:GLU467 4.1 83.4 1.0 CB A:PHE472 4.2 56.6 1.0 CA A:PHE472 4.3 53.9 1.0 C A:ASN471 4.3 55.0 1.0 N A:GLU467 4.3 95.5 1.0 CD1 A:LEU275 4.3 51.0 1.0 CA A:TYR468 4.4 74.4 1.0 CG A:TYR468 4.4 65.6 1.0 CA A:ASN471 4.4 62.6 1.0 CA A:PHE466 4.5 98.5 1.0 CB A:ILE473 4.5 67.5 1.0 C A:PHE472 4.6 48.8 1.0 O A:TYR468 4.6 77.9 1.0 CG2 A:ILE473 4.7 67.0 1.0 CD2 A:PHE472 4.7 57.8 1.0 ND2 A:ASN471 4.8 61.3 1.0 CA A:ILE473 4.8 52.8 1.0 NZ A:LYS279 4.9 69.9 1.0 C A:PHE466 4.9 0.5 1.0 CE A:LYS279 4.9 67.6 1.0 C A:TYR468 4.9 84.4 1.0 CD2 A:LEU275 4.9 40.7 1.0

Iodine binding site 2 out of 26 in the Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I704 b:58.5 occ:1.00 CA A:CYS598 4.1 56.2 1.0 CG2 A:VAL601 4.1 52.4 1.0 CD2 A:LEU506 4.2 57.3 1.0 CB A:VAL601 4.2 53.3 1.0 CB A:LEU506 4.3 47.5 1.0 CG1 A:VAL601 4.4 52.5 1.0 CB A:ASP507 4.5 37.5 1.0 N A:CYS598 4.6 55.7 1.0 CB A:CYS598 4.6 67.5 1.0 CD2 A:LEU501 4.6 51.9 1.0 CG1 A:VAL597 4.7 58.5 1.0 SG A:CYS598 4.8 76.8 1.0 CG A:LEU506 4.9 52.8 1.0 O A:LYS499 4.9 52.7 1.0 C A:VAL597 4.9 55.0 1.0 N A:ASP507 4.9 45.1 1.0 O A:VAL597 5.0 60.6 1.0

Iodine binding site 3 out of 26 in the Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I705 b:44.8 occ:0.65 NH1 A:ARG73 3.5 39.6 1.0 O A:HOH810 3.7 38.1 1.0 CA A:GLY250 3.8 30.8 1.0 N A:GLY250 4.1 32.1 1.0 CG2 A:ILE30 4.2 38.2 1.0 CB A:ALA248 4.4 28.4 1.0 CD1 A:ILE30 4.4 40.1 1.0 CG1 A:ILE30 4.6 38.3 1.0 CZ A:ARG73 4.7 42.2 1.0 CD A:PRO251 4.7 35.5 1.0 NH2 A:ARG73 4.9 38.5 1.0 C A:GLY250 5.0 30.5 1.0

Iodine binding site 4 out of 26 in the Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I706 b:78.3 occ:0.90 N A:ALA46 3.6 54.2 1.0 CD2 A:LEU496 3.9 55.0 1.0 CB A:ALA46 4.0 60.2 1.0 NZ A:LYS318 4.0 73.2 1.0 CB A:ASP45 4.2 61.4 1.0 CA A:ASP45 4.2 63.8 1.0 C A:ASP45 4.4 61.8 1.0 CA A:ALA46 4.4 59.0 1.0 CG A:LYS318 4.5 66.8 1.0 CD1 A:LEU496 4.5 59.6 1.0 CG A:LEU496 4.9 57.5 1.0

Iodine binding site 5 out of 26 in the Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I707 b:54.1 occ:0.70 OG1 A:THR298 3.2 39.9 1.0 O A:GLU294 4.0 38.8 1.0 CG1 A:ILE473 4.0 70.5 1.0 CG1 A:ILE295 4.2 38.1 1.0 CB A:THR298 4.2 37.6 1.0 CA A:ILE295 4.2 41.9 1.0 C A:GLU294 4.2 44.1 1.0 N A:ILE295 4.3 42.5 1.0 CD1 A:ILE473 4.5 74.2 1.0 OE2 A:GLU294 4.5 75.0 1.0 CG2 A:THR298 4.5 37.8 1.0 CB A:GLU294 4.7 48.2 1.0 CB A:ILE295 4.8 41.8 1.0 CD1 A:LEU464 4.9 90.8 1.0 CD A:GLU294 5.0 65.8 1.0

Iodine binding site 6 out of 26 in the Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I708 b:71.2 occ:0.85 N A:GLY151 3.5 33.3 1.0 CA A:GLY151 3.8 35.1 1.0 C A:ARG149 3.8 40.2 1.0 CA A:ARG149 3.8 45.6 1.0 N A:GLU150 4.1 38.8 1.0 O A:ARG149 4.2 39.2 1.0 CB A:ARG149 4.3 48.0 1.0 O A:HOH871 4.5 42.0 1.0 CG2 A:THR152 4.5 38.2 1.0 C A:GLY151 4.6 37.7 1.0 N A:THR152 4.6 36.7 1.0 C A:GLU150 4.7 39.8 1.0 O A:HOH848 4.7 35.4 1.0 CG A:ARG149 4.8 56.2 1.0 CE1 A:HIS565 4.9 51.5 1.0 CA A:GLU150 5.0 40.5 1.0 NE2 A:HIS565 5.0 47.4 1.0 O A:SER148 5.0 48.1 1.0

Iodine binding site 7 out of 26 in the Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I709 b:92.9 occ:0.70 N A:GLY3 3.3 62.3 1.0 CA A:GLY3 3.6 63.5 1.0 CG A:ARG6 3.6 52.5 1.0 C A:GLY3 3.8 63.5 1.0 N A:LYS5 3.9 50.0 1.0 CB A:LYS5 4.0 66.9 1.0 N A:ARG6 4.0 48.1 1.0 N A:THR4 4.0 57.3 1.0 CB A:ALA554 4.2 38.0 1.0 CA A:LYS5 4.4 62.9 1.0 CA A:ALA554 4.4 43.5 1.0 CD A:ARG6 4.4 46.9 1.0 O A:GLY3 4.4 54.6 1.0 C A:PRO2 4.6 66.2 1.0 O A:ALA554 4.6 36.4 1.0 C A:LYS5 4.7 55.0 1.0 CB A:ARG6 4.7 51.7 1.0 C A:THR4 4.8 52.4 1.0 O A:MET1 4.8 88.5 1.0 CA A:PRO2 5.0 69.8 1.0 C A:ALA554 5.0 41.4 1.0 CA A:THR4 5.0 57.3 1.0 CA A:ARG6 5.0 46.2 1.0

Iodine binding site 8 out of 26 in the Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I710 b:45.4 occ:0.50 OE2 A:GLU25 3.4 93.4 1.0 NH2 A:ARG525 3.6 51.8 1.0 CD A:GLU25 3.6 73.6 1.0 CG A:GLU25 3.8 69.6 1.0 N A:SER34 3.9 40.0 1.0 CG A:LYS33 3.9 39.5 1.0 CB A:LYS33 4.1 39.5 1.0 C14 A:2UX701 4.2 46.2 1.0 CA A:LYS33 4.2 38.9 1.0 OE1 A:GLU25 4.3 56.2 1.0 CB A:SER34 4.5 40.5 1.0 CD A:LYS33 4.6 40.3 1.0 C A:LYS33 4.6 42.6 1.0 CG2 A:VAL28 4.6 35.9 1.0 CB A:VAL28 4.6 35.5 1.0 CG1 A:VAL28 4.7 32.5 1.0 CZ A:ARG525 4.7 56.0 1.0 CA A:SER34 4.8 43.8 1.0 O A:SER34 4.9 46.8 1.0 O1 A:2UX701 4.9 46.2 1.0

Iodine binding site 9 out of 26 in the Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I711 b:0.1 occ:0.50 O A:THR4 3.1 48.6 1.0 NZ A:LYS531 3.3 47.1 1.0 CE A:LYS531 3.6 47.9 1.0 C A:PHE7 3.7 38.0 1.0 CA A:THR4 3.7 57.3 1.0 O A:PHE7 3.8 35.7 1.0 C A:THR4 3.8 52.4 1.0 CB A:PHE7 3.9 38.1 1.0 N A:GLN8 3.9 40.1 1.0 CA A:GLN8 4.0 45.5 1.0 CG2 A:THR4 4.0 54.9 1.0 CA A:PHE7 4.3 39.2 1.0 CB A:THR4 4.4 55.5 1.0 O A:GLY3 4.6 54.6 1.0 OG1 A:THR4 4.7 61.8 1.0 N A:PHE7 4.7 40.8 1.0 N A:THR4 4.8 57.3 1.0 CB A:GLN8 4.9 55.2 1.0 CD A:LYS531 5.0 49.0 1.0

Iodine binding site 10 out of 26 in the Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Gkrp Bound to Amg-0471 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I712 b:74.0 occ:0.50 OD1 A:ASN196 3.2 62.4 1.0 I B:IOD714 3.6 73.5 0.5 CA A:CYS193 4.0 39.0 1.0 CH2 A:TRP222 4.1 36.0 1.0 CG A:ASN196 4.3 53.4 1.0 CB A:CYS193 4.3 41.3 1.0 CZ2 A:TRP222 4.5 32.1 1.0 N A:CYS193 4.5 32.5 1.0 CB A:ASN196 4.6 51.9 1.0 CH2 B:TRP222 4.8 35.3 1.0 SG A:CYS193 4.9 61.9 1.0 CD1 A:ILE160 5.0 43.0 1.0

N.Tamayo, M.H.Norman, M.D.Bartberger, Y.Bo, J.Chen, S.Chmait, R.Cupples, C.Fotsch, C.Hale, F-T.Hong, S.R.Jordan, L.Liu, D.J.Lloyd, C.Moyer, N.Nishimura, G.Sivits, S.Tadesse, G.Van, K.C.Yang, D.J.St. Jean. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. New Aryl Sulfones Series, Optimization Through Conformational Analysis J.Med.Chem. 2014.
ISSN: ISSN 0022-2623