Iodine in PDB 5ci7: Structure of ULK1 Bound to A Selective Inhibitor

All present enzymatic activity of Structure of ULK1 Bound to A Selective Inhibitor:
2.7.11.1;

The structure of Structure of ULK1 Bound to A Selective Inhibitor, PDB code: 5ci7 was solved by M.B.Lazarus, K.M.Shokat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.81 / 1.74
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	66.860, 66.860, 116.610, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 20.7

The binding sites of Iodine atom in the Structure of ULK1 Bound to A Selective Inhibitor (pdb code 5ci7). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Structure of ULK1 Bound to A Selective Inhibitor, PDB code: 5ci7:

Iodine binding site 1 out of 1 in the Structure of ULK1 Bound to A Selective Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structure of ULK1 Bound to A Selective Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:12.5 occ:0.55 I08 A:51W401 0.0 12.5 0.6 C07 A:51W401 2.1 5.7 1.0 HE3 A:MET92 2.7 56.2 1.0 H051 A:51W401 2.8 22.7 1.0 C09 A:51W401 3.0 11.1 1.0 H091 A:51W401 3.1 13.3 1.0 C06 A:51W401 3.1 13.5 1.0 HE1 A:MET92 3.1 56.2 1.0 CE A:MET92 3.3 46.9 1.0 N05 A:51W401 3.3 18.9 1.0 HG21 A:VAL76 3.5 19.9 1.0 HB3 A:ALA44 3.6 15.5 1.0 HB2 A:MET92 3.8 12.3 1.0 HD11 A:LEU145 3.8 13.8 1.0 HB1 A:ALA44 3.8 15.5 1.0 HG11 A:VAL30 3.9 15.1 1.0 SD A:MET92 3.9 27.6 1.0 HE3 A:LYS46 4.1 25.9 1.0 CB A:ALA44 4.1 12.9 1.0 HE2 A:MET92 4.1 56.2 1.0 HD12 A:LEU145 4.1 13.8 1.0 HB3 A:MET92 4.2 12.3 1.0 HB1 A:ALA164 4.3 14.3 1.0 N10 A:51W401 4.3 11.4 1.0 CD1 A:LEU145 4.3 11.5 1.0 HD13 A:LEU145 4.4 13.8 1.0 N27 A:51W401 4.4 11.4 1.0 CB A:MET92 4.4 10.2 1.0 HB2 A:ALA44 4.4 15.5 1.0 CG2 A:VAL76 4.4 16.6 1.0 HG11 A:VAL76 4.4 30.1 1.0 HG21 A:VAL30 4.5 11.0 1.0 O A:GLU93 4.7 10.3 1.0 HG13 A:VAL30 4.7 15.1 1.0 C04 A:51W401 4.7 16.8 1.0 CG1 A:VAL30 4.7 12.6 1.0 HG23 A:VAL76 4.8 19.9 1.0 HG22 A:VAL76 4.8 19.9 1.0 C11 A:51W401 4.8 13.2 1.0 CG A:MET92 4.8 17.4 1.0 HB2 A:ALA164 4.9 14.3 1.0 CE A:LYS46 4.9 21.5 1.0 HZ1 A:LYS46 4.9 18.1 1.0 HB2 A:LYS46 4.9 13.0 1.0 HE2 A:LYS46 4.9 25.9 1.0 H041 A:51W401 5.0 20.1 1.0 OD1 A:ASP165 5.0 18.1 1.0 CB A:ALA164 5.0 11.9 1.0

M.B.Lazarus, K.M.Shokat. Discovery and Structure of A New Inhibitor Scaffold of the Autophagy Initiating Kinase ULK1. Bioorg.Med.Chem. V. 23 5483 2015.
ISSN: ESSN 1464-3391
PubMed: 26275681
DOI: 10.1016/J.BMC.2015.07.034