Chlorine in PDB 6yqx: Crystal Structure of DENOVOTIM13, A De Novo Designed Tim Barrel

The structure of Crystal Structure of DENOVOTIM13, A De Novo Designed Tim Barrel, PDB code: 6yqx was solved by S.Romero-Romero, S.Kordes, S.Shanmugaratnam, D.A.Fernandez-Velasco, B.Hocker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.79 / 1.64
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	51.722, 51.722, 63.968, 90, 90, 120
R / Rfree (%)	17.1 / 20.1

The binding sites of Chlorine atom in the Crystal Structure of DENOVOTIM13, A De Novo Designed Tim Barrel (pdb code 6yqx). 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 Crystal Structure of DENOVOTIM13, A De Novo Designed Tim Barrel, PDB code: 6yqx:

Chlorine binding site 1 out of 1 in the Crystal Structure of DENOVOTIM13, A De Novo Designed Tim Barrel


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 DENOVOTIM13, A De Novo Designed Tim Barrel within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:41.5 occ:1.00 NH2 A:ARG24 2.6 68.6 1.0 NH1 A:ARG24 3.1 58.5 1.0 NH1 A:ARG116 3.1 60.0 1.0 CZ A:ARG24 3.2 64.0 1.0 CD A:ARG116 3.7 38.6 1.0 CD1 A:ILE135 4.0 24.7 1.0 CZ A:ARG116 4.1 65.3 1.0 CD1 A:ILE89 4.1 21.1 1.0 NE A:ARG116 4.3 45.9 1.0 CG2 A:ILE135 4.3 23.0 1.0 CD1 A:ILE181 4.4 23.9 1.0 CG2 A:ILE89 4.5 24.9 1.0 NE A:ARG24 4.6 58.2 1.0 CD A:ARG70 4.6 55.6 1.0 CD1 A:ILE43 4.6 24.9 1.0 CD A:ARG162 4.6 53.9 1.0 CG A:ARG116 4.7 27.8 1.0 CB A:ARG116 4.8 23.1 1.0 CG A:ARG162 4.9 44.1 1.0 CG A:ARG70 5.0 39.5 1.0

S.Romero-Romero, M.Costas, S.Kordes, E.Rojas-Ortega, C.Tapia, Y.Guerra, S.Shanmugaratnam, A.Rodriguez-Romero, D.Baker, B.Hocker. The Stability Landscape of De Novo Tim Barrels Explored By A Modular Design Approach J.Mol.Biol. 67153 2021.
ISSN: ESSN 1089-8638
DOI: 10.1016/J.JMB.2021.167153