Iodine in PDB 4px2: Human Gkrp Bound to AMG2882 and Sorbitol-6-Phosphate

The structure of Human Gkrp Bound to AMG2882 and Sorbitol-6-Phosphate, PDB code: 4px2 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)	27.00 / 2.15
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	148.155, 148.155, 131.434, 90.00, 90.00, 120.00
R / Rfree (%)	22.7 / 27.9

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 28;

Binding sites:

The binding sites of Iodine atom in the Human Gkrp Bound to AMG2882 and Sorbitol-6-Phosphate (pdb code 4px2). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 28 binding sites of Iodine where determined in the Human Gkrp Bound to AMG2882 and Sorbitol-6-Phosphate, PDB code: 4px2:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 28 in the Human Gkrp Bound to AMG2882 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 Human Gkrp Bound to AMG2882 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I703 b:61.0 occ:0.95 N A:PHE472 3.7 57.8 1.0 N A:TYR468 3.7 69.4 1.0 N A:ILE473 3.9 57.5 1.0 CD2 A:TYR468 3.9 56.1 1.0 N A:GLU467 4.0 71.2 1.0 CB A:TYR468 4.0 70.4 1.0 CB A:PHE466 4.2 81.5 1.0 CB A:PHE472 4.3 54.9 1.0 CD1 A:LEU275 4.3 54.3 1.0 CA A:PHE472 4.4 58.0 1.0 CA A:TYR468 4.4 73.2 1.0 C A:ASN471 4.4 52.9 1.0 CG A:TYR468 4.4 66.5 1.0 CB A:ILE473 4.5 64.9 1.0 CA A:ASN471 4.5 65.5 1.0 CA A:PHE466 4.6 80.4 1.0 C A:PHE466 4.6 77.3 1.0 C A:PHE472 4.6 53.1 1.0 O A:TYR468 4.7 76.3 1.0 ND2 A:ASN471 4.7 66.0 1.0 CA A:GLU467 4.7 76.3 1.0 C A:GLU467 4.7 75.0 1.0 CB A:GLU467 4.7 78.9 1.0 CD2 A:PHE472 4.8 56.8 1.0 CA A:ILE473 4.8 52.6 1.0 CD2 A:LEU275 4.8 53.2 1.0 CG2 A:ILE473 4.8 66.4 1.0 CD A:LYS279 4.9 57.3 1.0 CE2 A:TYR468 5.0 61.3 1.0 C A:TYR468 5.0 79.9 1.0

Iodine binding site 2 out of 28 in the Human Gkrp Bound to AMG2882 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 Human Gkrp Bound to AMG2882 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I704 b:60.2 occ:1.00 CA A:CYS598 4.1 62.0 1.0 CB A:LEU506 4.2 45.8 1.0 CG2 A:VAL601 4.2 54.2 1.0 CD2 A:LEU506 4.2 49.1 1.0 CB A:VAL601 4.3 52.1 1.0 CG1 A:VAL597 4.4 57.5 1.0 CB A:ASP507 4.5 39.1 1.0 N A:CYS598 4.6 61.9 1.0 CB A:CYS598 4.6 69.1 1.0 CG1 A:VAL601 4.6 54.4 1.0 O A:VAL597 4.7 53.9 1.0 SG A:CYS598 4.7 74.5 1.0 C A:VAL597 4.8 55.2 1.0 CG A:LEU506 4.8 49.5 1.0 N A:ASP507 4.8 43.8 1.0 O A:LYS499 5.0 37.4 1.0

Iodine binding site 3 out of 28 in the Human Gkrp Bound to AMG2882 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 Human Gkrp Bound to AMG2882 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I705 b:43.0 occ:0.65 NH1 A:ARG73 3.7 37.4 1.0 CA A:GLY250 3.7 30.3 1.0 O A:HOH809 3.8 42.1 1.0 N A:GLY250 4.0 29.4 1.0 CG2 A:ILE30 4.0 33.5 1.0 CD1 A:ILE30 4.2 36.5 1.0 CB A:ALA248 4.4 28.4 1.0 CG1 A:ILE30 4.5 36.4 1.0 CD A:PRO251 4.7 32.7 1.0 CZ A:ARG73 4.8 38.5 1.0 C A:GLY250 4.9 28.3 1.0 CB A:ILE30 5.0 34.9 1.0

Iodine binding site 4 out of 28 in the Human Gkrp Bound to AMG2882 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 Human Gkrp Bound to AMG2882 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I706 b:77.2 occ:0.90 N A:ALA46 3.5 52.3 1.0 CB A:ALA46 3.9 58.6 1.0 CD2 A:LEU496 4.0 56.8 1.0 CG A:LYS318 4.2 67.1 1.0 CB A:ASP45 4.2 59.5 1.0 CA A:ALA46 4.3 57.4 1.0 CD A:LYS318 4.3 72.7 1.0 CA A:ASP45 4.3 58.7 1.0 C A:ASP45 4.4 58.5 1.0 CD1 A:LEU496 4.5 58.8 1.0 CG A:LEU496 4.9 57.4 1.0

Iodine binding site 5 out of 28 in the Human Gkrp Bound to AMG2882 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 Human Gkrp Bound to AMG2882 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I707 b:51.9 occ:0.75 OG1 A:THR298 3.4 46.2 1.0 CG1 A:ILE473 4.1 64.8 1.0 CG1 A:ILE295 4.1 40.5 1.0 OE2 A:GLU294 4.2 73.2 1.0 CA A:ILE295 4.2 40.5 1.0 CB A:THR298 4.2 36.2 1.0 N A:ILE295 4.2 42.8 1.0 O A:GLU294 4.3 44.9 1.0 C A:GLU294 4.3 41.5 1.0 CB A:GLU294 4.4 52.6 1.0 CD1 A:ILE473 4.6 65.8 1.0 CG2 A:THR298 4.6 36.3 1.0 CB A:ILE295 4.8 42.9 1.0 CD1 A:LEU464 4.8 78.0 1.0 CD A:GLU294 5.0 65.4 1.0

Iodine binding site 6 out of 28 in the Human Gkrp Bound to AMG2882 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 Human Gkrp Bound to AMG2882 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I708 b:73.6 occ:0.85 N A:GLY151 3.4 37.4 1.0 CA A:GLY151 3.6 35.5 1.0 C A:ARG149 3.8 40.6 1.0 CA A:ARG149 3.9 44.4 1.0 N A:GLU150 4.0 37.4 1.0 O A:ARG149 4.1 41.0 1.0 CB A:ARG149 4.3 49.7 1.0 C A:GLY151 4.4 37.1 1.0 I A:IOD715 4.5 85.3 0.4 N A:THR152 4.5 38.7 1.0 CG2 A:THR152 4.5 39.5 1.0 C A:GLU150 4.6 40.5 1.0 O A:HOH832 4.6 38.0 1.0 CE1 A:HIS565 4.8 50.6 1.0 CA A:GLU150 4.9 39.7 1.0 NE2 A:HIS565 4.9 46.5 1.0 CG A:ARG149 5.0 52.3 1.0

Iodine binding site 7 out of 28 in the Human Gkrp Bound to AMG2882 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 Human Gkrp Bound to AMG2882 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I709 b:87.9 occ:0.70 N A:GLY3 3.5 78.2 1.0 N A:LYS5 3.7 78.4 1.0 CA A:GLY3 3.7 72.2 1.0 N A:THR4 3.7 68.4 1.0 CG A:ARG6 3.7 52.5 1.0 C A:GLY3 3.9 71.2 1.0 CB A:LYS5 3.9 90.1 1.0 N A:ARG6 4.0 61.1 1.0 CA A:LYS5 4.3 83.6 1.0 CA A:ALA554 4.4 49.9 1.0 CD A:ARG6 4.4 51.0 1.0 CB A:ALA554 4.5 44.8 1.0 C A:PRO2 4.5 82.5 1.0 C A:THR4 4.5 73.8 1.0 CA A:THR4 4.7 71.3 1.0 C A:LYS5 4.7 72.8 1.0 O A:GLY3 4.8 66.1 1.0 O A:ALA554 4.8 47.2 1.0 CA A:PRO2 4.9 91.5 1.0 CB A:ARG6 4.9 55.1 1.0 O A:MET1 5.0 85.8 1.0 NE A:ARG6 5.0 55.5 1.0

Iodine binding site 8 out of 28 in the Human Gkrp Bound to AMG2882 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 Human Gkrp Bound to AMG2882 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I710 b:53.4 occ:0.50 OE2 A:GLU25 3.5 77.3 1.0 NH2 A:ARG525 3.7 77.3 1.0 CG A:GLU25 3.8 69.0 1.0 CD A:GLU25 3.8 73.1 1.0 N A:SER34 3.9 34.3 1.0 CG A:LYS33 3.9 43.3 1.0 CB A:LYS33 4.1 41.2 1.0 CA A:LYS33 4.1 39.3 1.0 CB A:SER34 4.3 39.4 1.0 CZ A:ARG525 4.4 83.5 1.0 CG1 A:VAL28 4.4 37.7 1.0 CG2 A:VAL28 4.4 42.5 1.0 CB A:VAL28 4.5 40.2 1.0 C A:LYS33 4.6 38.3 1.0 OE1 A:GLU25 4.6 77.7 1.0 CD A:LYS33 4.6 44.4 1.0 CA A:SER34 4.7 36.2 1.0 NH1 A:ARG525 4.8 84.4 1.0 O A:SER34 4.9 40.0 1.0

Iodine binding site 9 out of 28 in the Human Gkrp Bound to AMG2882 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 Human Gkrp Bound to AMG2882 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I711 b:90.0 occ:0.40 O A:THR4 2.8 69.0 1.0 C A:PHE7 3.5 42.9 1.0 O A:PHE7 3.5 49.1 1.0 C A:THR4 3.6 73.8 1.0 CA A:THR4 3.6 71.3 1.0 CB A:PHE7 3.6 36.7 1.0 NZ A:LYS531 3.7 60.3 1.0 N A:GLN8 3.8 49.0 1.0 O A:GLY3 3.8 66.1 1.0 CE A:LYS531 4.0 58.7 1.0 CA A:PHE7 4.0 40.3 1.0 CA A:GLN8 4.1 56.0 1.0 CG2 A:THR4 4.3 71.3 1.0 CB A:THR4 4.4 69.2 1.0 OG1 A:THR4 4.5 75.0 1.0 N A:PHE7 4.5 44.5 1.0 N A:THR4 4.6 68.4 1.0 C A:GLY3 4.7 71.2 1.0 CG A:PHE7 4.8 39.1 1.0 N A:LYS5 4.9 78.4 1.0

Iodine binding site 10 out of 28 in the Human Gkrp Bound to AMG2882 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 Human Gkrp Bound to AMG2882 and Sorbitol-6-Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:I712 b:66.6 occ:0.50 OD1 A:ASN196 3.5 54.8 1.0 CA A:CYS193 3.8 44.0 1.0 CB A:CYS193 3.9 45.7 1.0 SG A:CYS193 4.1 53.3 1.0 NZ A:LYS164 4.2 65.1 1.0 CG A:ASN196 4.5 49.1 1.0 CH2 A:TRP222 4.5 46.5 1.0 CB A:ASN196 4.6 53.5 1.0 N A:CYS193 4.6 39.3 1.0 I B:IOD714 4.7 61.9 0.5 O A:CYS193 4.8 39.3 1.0 C A:CYS193 4.8 42.9 1.0 CD1 A:ILE160 5.0 44.8 1.0

L.D.Pennington, M.D.Bartberger, M.D.Croghan, K.L.Andrews, K.S.Ashton, M.P.Bourbeau, J.Chen, S.Chmait, R.Cupples, C.Fotsch. Discovery and Structure Guided Optimization of Diarylmethanesulfonamide Disruptors of Gk-Gkrp Binding To Be Published.