Chlorine in PDB 6o0v: Crystal Structure of the Tir Domain G601P Mutant From Human SARM1, Crystal Form 2

The structure of Crystal Structure of the Tir Domain G601P Mutant From Human SARM1, Crystal Form 2, PDB code: 6o0v was solved by S.Horsefield, H.Burdett, X.Zhang, M.K.Manik, Y.Shi, J.Chen, Q.Tiancong, J.Gilley, J.Lai, W.Gu, M.Rank, L.Casey, D.J.Ericsson, G.Foley, R.O.Hughes, T.Bosanac, M.Von Itzstein, J.P.Rathjen, J.D.Nanson, M.Boden, I.B.Dry, S.J.Williams, B.J.Staskawicz, M.P.Coleman, T.Ve, P.N.Dodds, B.Kobe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.56 / 2.07
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.621, 80.099, 111.761, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 23.3

The binding sites of Chlorine atom in the Crystal Structure of the Tir Domain G601P Mutant From Human SARM1, Crystal Form 2 (pdb code 6o0v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Tir Domain G601P Mutant From Human SARM1, Crystal Form 2, PDB code: 6o0v:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Tir Domain G601P Mutant From Human SARM1, Crystal Form 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Tir Domain G601P Mutant From Human SARM1, Crystal Form 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:37.3 occ:1.00 NZ A:LYS597 3.3 30.0 1.0 N A:ARG570 3.4 25.5 1.0 NH1 A:ARG569 3.5 32.6 1.0 CD A:ARG569 3.6 24.6 1.0 CD A:LYS597 3.8 40.8 1.0 CE A:LYS597 3.8 29.7 1.0 CB A:ARG570 3.9 42.2 1.0 CA A:ARG569 4.0 30.7 1.0 O A:TYR568 4.1 25.1 1.0 CZ A:ARG569 4.2 28.7 1.0 C A:ARG569 4.2 27.9 1.0 CG2 A:VAL639 4.3 30.8 1.0 CA A:ARG570 4.3 33.3 1.0 NE A:ARG569 4.3 27.6 1.0 CG A:ARG569 4.6 31.2 1.0 CG A:LYS597 4.7 43.6 1.0 CB A:ARG569 4.9 28.9 1.0 C A:TYR568 4.9 24.9 1.0 N A:ARG569 5.0 22.8 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Tir Domain G601P Mutant From Human SARM1, Crystal Form 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Tir Domain G601P Mutant From Human SARM1, Crystal Form 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:35.1 occ:1.00 NZ B:LYS597 3.1 32.7 1.0 N B:ARG570 3.3 25.9 1.0 NH1 B:ARG569 3.5 24.4 1.0 CE B:LYS597 3.5 31.7 1.0 CD B:LYS597 3.5 42.3 1.0 CB B:ARG570 3.7 42.4 1.0 CD B:ARG569 3.7 25.9 1.0 O B:TYR568 4.0 20.4 1.0 CA B:ARG569 4.0 25.0 1.0 CA B:ARG570 4.1 32.4 1.0 C B:ARG569 4.2 25.2 1.0 CZ B:ARG569 4.3 32.1 1.0 NE B:ARG569 4.4 23.8 1.0 CG2 B:VAL639 4.5 27.7 1.0 CG B:LYS597 4.6 53.1 1.0 CG B:ARG569 4.7 23.4 1.0 NE B:ARG570 4.7 75.8 1.0 C B:TYR568 4.9 25.3 1.0 CB B:ARG569 4.9 23.1 1.0 CB B:TRP638 5.0 43.9 1.0 N B:ARG569 5.0 19.9 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Tir Domain G601P Mutant From Human SARM1, Crystal Form 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Tir Domain G601P Mutant From Human SARM1, Crystal Form 2 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl801 b:41.5 occ:1.00 N D:ARG570 3.2 28.9 1.0 NZ D:LYS597 3.4 35.7 1.0 NH1 D:ARG569 3.5 29.8 1.0 CD D:LYS597 3.7 52.2 1.0 CB D:ARG570 3.7 38.8 1.0 CD D:ARG569 3.7 33.0 1.0 CE D:LYS597 3.9 35.0 1.0 CA D:ARG569 4.0 25.2 1.0 CA D:ARG570 4.1 38.7 1.0 O D:TYR568 4.1 27.2 1.0 C D:ARG569 4.1 32.8 1.0 CZ D:ARG569 4.3 41.4 1.0 CG2 D:VAL639 4.4 27.8 1.0 NE D:ARG569 4.4 36.4 1.0 CG D:ARG569 4.7 31.7 1.0 CB D:ARG569 4.9 26.6 1.0 C D:TYR568 5.0 24.1 1.0 O D:ARG570 5.0 41.4 1.0

S.Horsefield, H.Burdett, X.Zhang, M.K.Manik, Y.Shi, J.Chen, T.Qi, J.Gilley, J.S.Lai, M.X.Rank, L.W.Casey, W.Gu, D.J.Ericsson, G.Foley, R.O.Hughes, T.Bosanac, M.Von Itzstein, J.P.Rathjen, J.D.Nanson, M.Boden, I.B.Dry, S.J.Williams, B.J.Staskawicz, M.P.Coleman, T.Ve, P.N.Dodds, B.Kobe. Nad+Cleavage Activity By Animal and Plant Tir Domains in Cell Death Pathways. Science V. 365 793 2019.
ISSN: ESSN 1095-9203
PubMed: 31439792
DOI: 10.1126/SCIENCE.AAX1911