Chlorine in PDB 8oys: De Novo Designed Tim Barrel Fold TBF_24

The structure of De Novo Designed Tim Barrel Fold TBF_24, PDB code: 8oys was solved by M.Pacesa, B.E.Correia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.73 / 1.34
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.629, 44.407, 125.459, 90, 90, 90
R / Rfree (%)	16.7 / 18.9

The binding sites of Chlorine atom in the De Novo Designed Tim Barrel Fold TBF_24 (pdb code 8oys). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the De Novo Designed Tim Barrel Fold TBF_24, PDB code: 8oys:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the De Novo Designed Tim Barrel Fold TBF_24


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 Tim Barrel Fold TBF_24 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:23.9 occ:1.00 HZ1 A:LYS14 2.2 36.7 0.6 H A:GLU40 2.5 24.1 1.0 HZ1 A:LYS14 2.5 31.5 0.4 HA A:PHE39 2.9 24.9 1.0 HD1 A:PHE39 3.0 27.1 1.0 O A:HOH346 3.0 32.2 1.0 NZ A:LYS14 3.1 30.6 0.6 HD2 A:LYS14 3.1 29.8 0.4 O A:HOH427 3.2 21.9 1.0 HD2 A:LYS14 3.2 27.1 0.6 HG2 A:GLU40 3.2 45.3 1.0 N A:GLU40 3.3 20.1 1.0 HE3 A:LYS14 3.3 33.5 0.6 NZ A:LYS14 3.4 26.2 0.4 HZ2 A:LYS14 3.4 36.7 0.6 HB2 A:GLU40 3.5 32.3 1.0 CE A:LYS14 3.6 27.9 0.6 HZ3 A:LYS14 3.7 36.7 0.6 CA A:PHE39 3.7 20.8 1.0 HZ3 A:LYS14 3.7 31.5 0.4 HG3 A:GLU40 3.8 45.3 1.0 CG A:GLU40 3.8 37.8 1.0 HE2 A:LYS14 3.8 34.0 0.4 CD1 A:PHE39 3.8 22.6 1.0 CD A:LYS14 3.9 22.6 0.6 HZ2 A:LYS14 3.9 31.5 0.4 HB3 A:PHE39 3.9 24.2 1.0 CE A:LYS14 3.9 28.3 0.4 CD A:LYS14 3.9 24.9 0.4 CB A:GLU40 4.0 26.9 1.0 HD11 A:ILE21 4.0 23.8 1.0 HG13 A:ILE21 4.0 23.8 1.0 C A:PHE39 4.0 20.4 1.0 HG12 A:ILE21 4.2 23.8 1.0 CB A:PHE39 4.2 20.2 1.0 CA A:GLU40 4.2 20.8 1.0 HG2 A:LYS14 4.4 26.4 0.4 H A:LYS41 4.4 22.5 1.0 CG1 A:ILE21 4.5 19.8 1.0 HG2 A:LYS14 4.5 24.2 0.6 CG A:PHE39 4.5 20.2 1.0 HE2 A:LYS14 4.5 33.5 0.6 O A:GLY38 4.5 27.4 1.0 HD3 A:LYS14 4.6 27.1 0.6 HD3 A:LYS14 4.6 29.8 0.4 HE1 A:PHE39 4.7 28.7 1.0 O A:GLU19 4.7 19.3 1.0 CD1 A:ILE21 4.7 19.8 1.0 CE1 A:PHE39 4.7 23.9 1.0 CG A:LYS14 4.7 22.0 0.4 CG A:LYS14 4.8 20.2 0.6 N A:PHE39 4.8 20.7 1.0 HE3 A:LYS14 4.9 34.0 0.4 HB3 A:GLU40 4.9 32.3 1.0 HA A:GLU40 4.9 24.9 1.0

Chlorine binding site 2 out of 2 in the De Novo Designed Tim Barrel Fold TBF_24


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of De Novo Designed Tim Barrel Fold TBF_24 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:69.7 occ:1.00 HZ2 A:LYS33 2.8 38.2 1.0 HG2 A:GLU37 3.0 30.5 1.0 HB3 A:ALA36 3.2 32.4 1.0 HB1 A:ALA36 3.3 32.4 1.0 HA A:GLU37 3.4 28.2 1.0 C A:ALA36 3.7 26.0 1.0 NZ A:LYS33 3.7 31.9 1.0 CB A:ALA36 3.7 27.0 1.0 HD2 A:LYS33 3.7 30.8 1.0 O A:ALA36 3.7 29.5 1.0 N A:GLU37 3.7 23.9 1.0 CG A:GLU37 3.8 25.4 1.0 CD A:GLU37 3.9 25.3 1.0 CA A:GLU37 4.0 23.5 1.0 HZ3 A:LYS33 4.0 38.2 1.0 OE2 A:GLU37 4.0 25.4 1.0 H A:GLU37 4.0 28.7 1.0 HZ1 A:LYS33 4.1 38.2 1.0 HE3 A:LYS33 4.3 33.1 1.0 CA A:ALA36 4.3 24.6 1.0 CE A:LYS33 4.4 27.6 1.0 CD A:LYS33 4.5 25.7 1.0 O A:LYS33 4.5 22.3 1.0 CB A:GLU37 4.5 24.7 1.0 HB2 A:ALA36 4.5 32.4 1.0 OE1 A:GLU37 4.5 28.3 1.0 HG3 A:GLU37 4.6 30.5 1.0 HD3 A:LYS33 4.9 30.8 1.0 HA A:ALA36 4.9 29.6 1.0 O A:HOH376 5.0 43.0 1.0 HA A:LYS33 5.0 26.4 1.0

C.A.Goverde, M.Pacesa, L.J.Dornfeld, S.Georgeon, S.Rosset, J.Dauparas, C.Schellhaas, S.Kozlov, D.Baker, S.Ovchinnikov, B.E.Correia. Computational Design of Soluble Analogues of Integral Membrane Protein Structures Biorxiv 2023.
ISSN: ISSN 2692-8205
DOI: 10.1101/2023.05.09.540044