Chlorine in PDB 8d0e: Human SARM1 Tir Domain Bound to Nb-7

All present enzymatic activity of Human SARM1 Tir Domain Bound to Nb-7:
3.2.2.6;

The structure of Human SARM1 Tir Domain Bound to Nb-7, PDB code: 8d0e was solved by M.A.Bratkowski, P.Mathur, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.48 / 1.88
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.927, 87.232, 116.634, 90, 90, 90
R / Rfree (%)	18.3 / 22.8

The binding sites of Chlorine atom in the Human SARM1 Tir Domain Bound to Nb-7 (pdb code 8d0e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human SARM1 Tir Domain Bound to Nb-7, PDB code: 8d0e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human SARM1 Tir Domain Bound to Nb-7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human SARM1 Tir Domain Bound to Nb-7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:41.5 occ:1.00 CL13 A:Q0C901 0.0 41.5 1.0 C12 A:Q0C901 1.8 33.8 1.0 C14 A:Q0C901 2.7 36.1 1.0 C11 A:Q0C901 2.8 34.4 1.0 CD1 A:LEU626 3.4 26.9 1.0 CD2 A:LEU676 3.5 42.6 1.0 CE2 A:PHE660 3.6 30.6 1.0 CD1 A:LEU621 3.8 22.5 1.0 CZ A:PHE660 3.9 28.8 1.0 CG1 A:VAL675 4.0 22.9 1.0 C15 A:Q0C901 4.0 34.6 1.0 C10 A:Q0C901 4.0 32.7 1.0 CD A:PRO663 4.1 36.6 1.0 CG A:LEU676 4.2 35.2 1.0 CG A:PRO663 4.5 41.6 1.0 C09 A:Q0C901 4.5 34.7 1.0 CD2 A:LEU621 4.6 21.5 1.0 CG A:LEU626 4.6 28.1 1.0 CD2 A:PHE660 4.7 30.9 1.0 CG A:LEU621 4.8 21.2 1.0

Chlorine binding site 2 out of 2 in the Human SARM1 Tir Domain Bound to Nb-7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human SARM1 Tir Domain Bound to Nb-7 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:40.7 occ:1.00 CL13 B:Q0C801 0.0 40.7 1.0 C12 B:Q0C801 1.8 39.0 1.0 C11 B:Q0C801 2.7 32.0 1.0 C14 B:Q0C801 2.7 36.5 1.0 CD1 B:LEU626 3.4 19.7 1.0 CE2 B:PHE660 3.7 29.9 1.0 CD2 B:LEU676 3.7 42.3 1.0 CD1 B:LEU621 3.8 21.5 1.0 CG1 B:VAL675 4.0 30.2 1.0 C10 B:Q0C801 4.0 34.1 1.0 C15 B:Q0C801 4.0 34.5 1.0 CZ B:PHE660 4.1 32.2 1.0 CD B:PRO663 4.2 41.2 1.0 CG B:LEU676 4.2 32.0 1.0 C09 B:Q0C801 4.5 36.7 1.0 CG B:LEU626 4.6 19.2 1.0 CG B:PRO663 4.7 42.2 1.0 CD2 B:PHE660 4.7 32.6 1.0 CD2 B:LEU621 4.7 18.8 1.0 CG B:LEU621 4.9 20.2 1.0

M.Bratkowski, T.C.Burdett, J.Danao, X.Wang, P.Mathur, W.Gu, J.A.Beckstead, S.Talreja, Y.S.Yang, G.Danko, J.H.Park, M.Walton, S.P.Brown, C.M.Tegley, P.R.B.Joseph, C.H.Reynolds, S.Sambashivan. Uncompetitive, Adduct-Forming SARM1 Inhibitors Are Neuroprotective in Preclinical Models of Nerve Injury and Disease. Neuron V. 110 3711 2022.
ISSN: ISSN 0896-6273
PubMed: 36087583
DOI: 10.1016/J.NEURON.2022.08.017