Iodine in PDB 3peq: Ppard Complexed with A Phenoxyacetic Acid Partial Agonist

The structure of Ppard Complexed with A Phenoxyacetic Acid Partial Agonist, PDB code: 3peq was solved by M.H.Lambert, K.A.Evans, B.G.Shearer, D.D.Wisnoski, D.Shi, J.Jin, R.A.Rivero, S.M.Sparks, D.A.Winegar, A.N.Billin, C.Britt, J.M.Way, L.M.Leesnitzer, R.V.Merrihew, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.26 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.472, 95.535, 96.537, 90.00, 97.76, 90.00
R / Rfree (%)	19.9 / 23.7

The binding sites of Iodine atom in the Ppard Complexed with A Phenoxyacetic Acid Partial Agonist (pdb code 3peq). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the Ppard Complexed with A Phenoxyacetic Acid Partial Agonist, PDB code: 3peq:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in the Ppard Complexed with A Phenoxyacetic Acid Partial Agonist


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Ppard Complexed with A Phenoxyacetic Acid Partial Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:I2 b:55.4 occ:1.00 ND2 A:ASN375 3.6 30.6 1.0 CA A:ASN335 3.8 39.0 1.0 CB A:ASN375 3.9 35.9 1.0 O A:VAL334 4.1 35.7 1.0 N A:LYS336 4.1 41.7 1.0 CB A:ASN335 4.2 41.1 1.0 CG A:ASN375 4.3 33.6 1.0 C A:ASN335 4.4 39.6 1.0 NH2 A:ARG234 4.4 47.5 1.0 CG2 A:VAL372 4.4 41.2 1.0 CA A:VAL372 4.5 39.9 1.0 CG A:LYS336 4.6 47.9 1.0 O A:VAL372 4.8 42.0 1.0 CB A:VAL372 4.8 41.5 1.0 CG1 A:VAL372 4.9 43.7 1.0 C A:VAL334 4.9 35.2 1.0 N A:ASN335 4.9 36.9 1.0

Iodine binding site 2 out of 6 in the Ppard Complexed with A Phenoxyacetic Acid Partial Agonist


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Ppard Complexed with A Phenoxyacetic Acid Partial Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:I6 b:63.5 occ:0.50 CB A:PRO467 4.3 40.0 1.0 CG A:PRO467 4.3 41.3 1.0 CE1 A:HIS466 4.5 37.2 1.0 O A:HOH65 4.8 31.1 1.0 NE2 A:HIS466 4.9 38.0 1.0 CD A:PRO467 5.0 39.4 1.0

Iodine binding site 3 out of 6 in the Ppard Complexed with A Phenoxyacetic Acid Partial Agonist


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Ppard Complexed with A Phenoxyacetic Acid Partial Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:I7 b:0.8 occ:1.00 CG A:MET452 3.8 40.2 1.0 CB A:PRO359 3.9 45.8 1.0 SD A:MET452 4.2 45.6 1.0 CB A:MET452 4.3 37.0 1.0 CB A:ASP362 4.5 43.4 1.0 CA A:MET452 4.6 37.4 1.0 CA A:PRO359 4.7 46.5 1.0 OD2 A:ASP362 4.8 50.7 1.0 O A:PRO359 4.8 44.6 1.0 CB A:ARG455 4.9 39.2 1.0 CG A:ARG455 5.0 39.2 1.0

Iodine binding site 4 out of 6 in the Ppard Complexed with A Phenoxyacetic Acid Partial Agonist


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Ppard Complexed with A Phenoxyacetic Acid Partial Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:I8 b:76.1 occ:1.00 O A:HOH36 2.7 19.1 1.0 O A:HOH108 3.1 29.7 1.0 CG A:LYS230 3.7 40.8 1.0 N A:LYS231 4.0 44.9 1.0 CA A:LYS231 4.1 47.5 1.0 C A:LYS230 4.1 43.6 1.0 CA A:ASP380 4.2 38.7 1.0 CB A:ASP380 4.2 40.8 1.0 O A:LYS230 4.3 44.6 1.0 CB A:LYS230 4.3 40.7 1.0 CD A:LYS230 4.3 39.0 1.0 O A:LEU379 4.4 38.8 1.0 CE A:LYS230 4.5 38.9 1.0 CG A:ARG234 4.6 47.1 1.0 CB A:LYS231 4.6 48.6 1.0 OD2 A:ASP381 4.7 35.3 1.0 N A:ASP381 4.8 36.7 1.0 CG A:LYS231 4.9 52.2 1.0 CA A:LYS230 4.9 41.4 1.0

Iodine binding site 5 out of 6 in the Ppard Complexed with A Phenoxyacetic Acid Partial Agonist


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Ppard Complexed with A Phenoxyacetic Acid Partial Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:I3 b:46.3 occ:0.50 ND2 B:ASN375 3.5 45.4 1.0 CA B:ASN335 3.9 58.0 1.0 CB B:ASN375 3.9 52.6 1.0 O B:VAL334 4.2 53.3 1.0 CB B:ASN335 4.2 61.2 1.0 N B:LYS336 4.2 62.1 1.0 CG B:ASN375 4.2 49.2 1.0 NH1 B:ARG234 4.4 69.0 1.0 C B:ASN335 4.5 58.9 1.0 CG2 B:VAL372 4.5 58.9 1.0 CA B:VAL372 4.5 57.2 1.0 CG1 B:VAL372 4.7 64.4 1.0 CB B:VAL372 4.8 60.0 1.0 O B:VAL372 4.9 60.8 1.0 N B:ASN335 4.9 54.6 1.0 C B:VAL334 4.9 52.4 1.0

Iodine binding site 6 out of 6 in the Ppard Complexed with A Phenoxyacetic Acid Partial Agonist


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Ppard Complexed with A Phenoxyacetic Acid Partial Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:I5 b:62.0 occ:0.50 CE1 B:HIS466 4.2 49.1 1.0 CG B:PRO467 4.3 54.8 1.0 CB B:PRO467 4.4 53.0 1.0 O B:HOH89 4.6 35.2 1.0 NE2 B:HIS466 4.7 49.5 1.0 CD B:PRO467 4.8 52.3 1.0

K.A.Evans, B.G.Shearer, D.D.Wisnoski, D.Shi, S.M.Sparks, D.D.Sternbach, D.A.Winegar, A.N.Billin, C.Britt, J.M.Way, A.H.Epperly, L.M.Leesnitzer, R.V.Merrihew, R.X.Xu, M.H.Lambert, J.Jin. Phenoxyacetic Acid Ppard Partial Agonists For the Treatment of Type 2 Diabetes: Synthesis, Optimization, and in Vivo Efficacy Bioorg.Med.Chem.Lett. V. 21 2345 2011.
ISSN: ISSN 0960-894X
PubMed: 21414782
DOI: 10.1016/J.BMCL.2011.02.077