Iodine in PDB 7nag: Crystal Structure of the Tir Domain From Human SARM1 in Complex with 1AD

The structure of Crystal Structure of the Tir Domain From Human SARM1 in Complex with 1AD, PDB code: 7nag was solved by Y.Shi, T.Bosanac, R.O.Hughes, T.Ve, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.27 / 1.72
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	86.405, 116.401, 32.943, 90, 90, 90
R / Rfree (%)	15.1 / 17.5

The binding sites of Iodine atom in the Crystal Structure of the Tir Domain From Human SARM1 in Complex with 1AD (pdb code 7nag). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of the Tir Domain From Human SARM1 in Complex with 1AD, PDB code: 7nag:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of the Tir Domain From Human SARM1 in Complex with 1AD


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of the Tir Domain From Human SARM1 in Complex with 1AD within 5.0Å range: probe atom residue distance (Å) B Occ A:I801 b:16.7 occ:1.00 I46 A:1QD801 0.0 16.7 1.0 C42 A:1QD801 2.1 16.9 1.0 C43 A:1QD801 3.1 22.0 1.0 C39 A:1QD801 3.1 15.9 1.0 C40 A:1QD801 3.3 18.9 1.0 HD23 A:LEU598 3.6 16.0 1.0 HD21 A:LEU598 3.7 16.0 1.0 C24 A:1QD801 3.8 17.4 1.0 HB3 A:PHE603 3.8 17.5 1.0 HB2 A:PHE603 3.8 17.5 1.0 N25 A:1QD801 3.9 15.8 1.0 CG A:PHE603 3.9 14.8 1.0 CD2 A:PHE603 4.0 14.4 1.0 N23 A:1QD801 4.0 16.5 1.0 CD2 A:LEU598 4.0 13.3 1.0 CB A:PHE603 4.1 14.6 1.0 HD2 A:PHE603 4.2 17.3 1.0 O A:HOH957 4.2 32.9 1.0 C26 A:1QD801 4.2 14.8 1.0 CD1 A:PHE603 4.3 15.2 1.0 HD22 A:LEU598 4.3 16.0 1.0 C22 A:1QD801 4.3 18.5 1.0 C38 A:1QD801 4.4 11.3 1.0 C44 A:1QD801 4.4 18.1 1.0 C21 A:1QD801 4.4 19.1 1.0 CE2 A:PHE603 4.5 15.0 1.0 HD1 A:PHE603 4.6 18.2 1.0 C41 A:1QD801 4.7 17.4 1.0 CE1 A:PHE603 4.8 17.9 1.0 CZ A:PHE603 4.9 20.5 1.0 HD11 A:LEU607 4.9 20.2 1.0 N27 A:1QD801 4.9 15.4 1.0 C45 A:1QD801 4.9 19.7 1.0 HE2 A:PHE603 5.0 18.0 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of the Tir Domain From Human SARM1 in Complex with 1AD


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of the Tir Domain From Human SARM1 in Complex with 1AD within 5.0Å range: probe atom residue distance (Å) B Occ B:I801 b:16.0 occ:1.00 I46 B:1QD801 0.0 16.0 1.0 C42 B:1QD801 2.1 15.5 1.0 C43 B:1QD801 3.0 19.5 1.0 C39 B:1QD801 3.1 10.7 1.0 C40 B:1QD801 3.3 13.9 1.0 HD23 B:LEU598 3.7 15.4 1.0 HD21 B:LEU598 3.7 15.4 1.0 C24 B:1QD801 3.7 19.1 1.0 HB3 B:PHE603 3.8 14.4 1.0 HB2 B:PHE603 3.8 14.4 1.0 N25 B:1QD801 3.9 13.9 1.0 CG B:PHE603 3.9 13.8 1.0 N23 B:1QD801 3.9 16.5 1.0 O B:HOH974 4.0 32.7 1.0 CB B:PHE603 4.1 12.0 1.0 CD2 B:PHE603 4.1 15.3 1.0 CD2 B:LEU598 4.1 12.8 1.0 HD2 B:PHE603 4.2 18.4 1.0 C26 B:1QD801 4.2 14.6 1.0 C22 B:1QD801 4.3 16.1 1.0 CD1 B:PHE603 4.3 15.6 1.0 C38 B:1QD801 4.3 12.3 1.0 C44 B:1QD801 4.4 15.9 1.0 C21 B:1QD801 4.4 16.4 1.0 HD22 B:LEU598 4.4 15.4 1.0 HD1 B:PHE603 4.6 18.8 1.0 CE2 B:PHE603 4.6 13.6 1.0 C41 B:1QD801 4.7 12.6 1.0 HD11 B:LEU607 4.8 17.0 1.0 CE1 B:PHE603 4.8 16.7 1.0 C45 B:1QD801 4.9 16.3 1.0 N27 B:1QD801 5.0 15.9 1.0 CZ B:PHE603 5.0 17.0 1.0

Y.Shi, P.S.Kerry, J.D.Nanson, T.Bosanac, Y.Sasaki, R.Krauss, F.K.Saikot, S.E.Adams, T.Mosaiab, V.Masic, X.Mao, F.Rose, E.Vasquez, M.Furrer, K.Cunnea, A.Brearley, W.Gu, Z.Luo, L.Brillault, M.J.Landsberg, A.Diantonio, B.Kobe, J.Milbrandt, R.O.Hughes, T.Ve. Structural Basis of SARM1 Activation, Substrate Recognition, and Inhibition By Small Molecules. Mol.Cell V. 82 1643 2022.
ISSN: ISSN 1097-2765
PubMed: 35334231
DOI: 10.1016/J.MOLCEL.2022.03.007