Iodine in PDB 6me4: Xfel Crystal Structure of Human Melatonin Receptor MT1 in Complex with 2-Iodomelatonin

The structure of Xfel Crystal Structure of Human Melatonin Receptor MT1 in Complex with 2-Iodomelatonin, PDB code: 6me4 was solved by B.Stauch, L.C.Johansson, J.D.Mccorvy, N.Patel, G.W.Han, C.Gati, A.Batyuk, A.Ishchenko, W.Brehm, T.A.White, N.Michaelian, C.Madsen, L.Zhu, T.D.Grant, J.M.Grandner, R.H.J.Olsen, A.R.Tribo, U.Weierstall, B.L.Roth, V.Katritch, W.Liu, V.Cherezov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.91 / 3.20
Space group	P 4 21 2
Cell size a, b, c (Å), α, β, γ (°)	122.600, 122.600, 123.300, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 24.9

The binding sites of Iodine atom in the Xfel Crystal Structure of Human Melatonin Receptor MT1 in Complex with 2-Iodomelatonin (pdb code 6me4). 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 Xfel Crystal Structure of Human Melatonin Receptor MT1 in Complex with 2-Iodomelatonin, PDB code: 6me4:

Iodine binding site 1 out of 1 in the Xfel Crystal Structure of Human Melatonin Receptor MT1 in Complex with 2-Iodomelatonin


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Xfel Crystal Structure of Human Melatonin Receptor MT1 in Complex with 2-Iodomelatonin within 5.0Å range: probe atom residue distance (Å) B Occ A:I1201 b:0.6 occ:1.00 I1 A:ML21201 0.0 0.6 1.0 C2 A:ML21201 2.1 0.2 1.0 C12 A:ML21201 3.1 0.8 1.0 N3 A:ML21201 3.1 0.2 1.0 C13 A:ML21201 3.5 0.0 1.0 CE1 A:TYR281 3.8 0.4 1.0 CG2 A:THR178 4.2 0.8 1.0 C4 A:ML21201 4.3 0.7 1.0 CG2 A:VAL111 4.3 0.9 1.0 C14 A:ML21201 4.3 0.7 1.0 C11 A:ML21201 4.3 0.8 1.0 CD2 A:LEU254 4.3 0.2 1.0 CD1 A:TYR281 4.5 0.7 1.0 CZ A:TYR281 4.6 0.0 1.0 OH A:TYR281 4.6 0.0 1.0 CE1 A:TYR285 4.7 0.2 1.0 SD A:MET107 4.9 0.6 1.0

B.Stauch, L.C.Johansson, J.D.Mccorvy, N.Patel, G.W.Han, X.P.Huang, C.Gati, A.Batyuk, S.T.Slocum, A.Ishchenko, W.Brehm, T.A.White, N.Michaelian, C.Madsen, L.Zhu, T.D.Grant, J.M.Grandner, A.Shiriaeva, R.H.J.Olsen, A.R.Tribo, S.Yous, R.C.Stevens, U.Weierstall, V.Katritch, B.L.Roth, W.Liu, V.Cherezov. Structural Basis of Ligand Recognition at the Human MT1MELATONIN Receptor. Nature V. 569 284 2019.
ISSN: ESSN 1476-4687
PubMed: 31019306
DOI: 10.1038/S41586-019-1141-3