Chlorine in PDB 7a8s: De Novo Designed BA8-Barrel STIM11 with An Alpha-Helical Extension

The structure of De Novo Designed BA8-Barrel STIM11 with An Alpha-Helical Extension, PDB code: 7a8s was solved by S.Shanmugaratnam, J.G.Wiese, B.Hocker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.23 / 1.58
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	50.51, 50.51, 133.274, 90, 90, 90
R / Rfree (%)	20 / 24

The binding sites of Chlorine atom in the De Novo Designed BA8-Barrel STIM11 with An Alpha-Helical Extension (pdb code 7a8s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the De Novo Designed BA8-Barrel STIM11 with An Alpha-Helical Extension, PDB code: 7a8s:

Chlorine binding site 1 out of 1 in the De Novo Designed BA8-Barrel STIM11 with An Alpha-Helical Extension


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of De Novo Designed BA8-Barrel STIM11 with An Alpha-Helical Extension within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:30.2 occ:1.00 HH12 A:ARG166 2.3 42.4 1.0 HH22 A:ARG166 2.5 36.5 1.0 HH11 A:ARG69 2.6 54.4 1.0 HD2 A:ARG69 2.8 49.4 1.0 HD2 A:ARG23 2.8 46.0 1.0 HG21 A:ILE42 3.1 28.8 1.0 NH1 A:ARG166 3.1 35.2 1.0 HG23 A:ILE88 3.1 37.6 1.0 HD13 A:ILE42 3.2 30.3 1.0 NH2 A:ARG166 3.3 30.4 1.0 HD13 A:ILE88 3.4 29.8 1.0 NH1 A:ARG69 3.4 45.3 1.0 HD12 A:ILE88 3.6 29.8 1.0 HB2 A:ARG69 3.6 29.8 1.0 CZ A:ARG166 3.6 39.8 1.0 CD A:ARG69 3.7 41.1 1.0 HG3 A:ARG69 3.7 34.0 1.0 HH11 A:ARG166 3.7 42.4 1.0 CD A:ARG23 3.8 38.3 1.0 HH12 A:ARG69 3.8 54.4 1.0 HD3 A:ARG120 3.9 58.2 1.0 CD1 A:ILE88 4.0 24.8 1.0 CG2 A:ILE42 4.0 23.9 1.0 HD13 A:ILE185 4.0 26.0 1.0 CG2 A:ILE88 4.0 31.3 1.0 HH21 A:ARG166 4.0 36.5 1.0 HD13 A:ILE139 4.1 29.1 1.0 CG A:ARG69 4.1 28.3 1.0 CD1 A:ILE42 4.1 25.2 1.0 HG21 A:ILE88 4.1 37.6 1.0 HG3 A:ARG23 4.2 36.9 1.0 NE A:ARG23 4.2 52.4 1.0 HD12 A:ILE42 4.2 30.3 1.0 HG22 A:ILE42 4.2 28.8 1.0 HG21 A:ILE185 4.3 27.3 1.0 HD3 A:ARG69 4.3 49.4 1.0 CB A:ARG69 4.3 24.8 1.0 HD3 A:ARG23 4.4 46.0 1.0 HE A:ARG23 4.4 63.0 1.0 HB2 A:ARG23 4.4 28.4 1.0 CZ A:ARG69 4.4 55.0 1.0 HG23 A:ILE42 4.4 28.8 1.0 CG A:ARG23 4.5 30.7 1.0 NE A:ARG69 4.5 45.2 1.0 HB A:ILE88 4.6 32.3 1.0 HD11 A:ILE88 4.6 29.8 1.0 HG22 A:ILE88 4.6 37.6 1.0 HD11 A:ILE42 4.7 30.3 1.0 HB3 A:ARG69 4.7 29.8 1.0 HH11 A:ARG23 4.7 70.1 1.0 CD A:ARG120 4.7 48.4 1.0 CB A:ILE88 4.7 26.9 1.0 CZ A:ARG23 4.8 70.5 1.0 HD2 A:ARG120 4.8 58.2 1.0 CD1 A:ILE139 4.8 24.2 1.0 CD1 A:ILE185 4.9 21.6 1.0 HD12 A:ILE139 4.9 29.1 1.0 CB A:ILE42 4.9 19.0 1.0 CG1 A:ILE88 4.9 26.1 1.0 HB A:ILE42 4.9 22.9 1.0 NE A:ARG166 4.9 31.5 1.0 CG1 A:ILE42 5.0 22.9 1.0 NH1 A:ARG23 5.0 58.4 1.0 HG21 A:ILE139 5.0 29.1 1.0 CB A:ARG23 5.0 23.6 1.0

J.G.Wiese, S.Shanmugaratnam, B.Hocker. Extension of A De Novo Tim Barrel with A Rationally Designed Secondary Structure Element Protein Sci. 2021.
ISSN: ESSN 1469-896X
DOI: 10.1002/PRO.4064