Chlorine in PDB 9hac: De Novo Designed Bbf-14 Beta Barrel with Computationally Designed Bbf- 14_B4 Binder

The structure of De Novo Designed Bbf-14 Beta Barrel with Computationally Designed Bbf- 14_B4 Binder, PDB code: 9hac was solved by M.Pacesa, L.Nickel, B.E.Correia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.64 / 3.10
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	41.43, 41.53, 94, 78.43, 82.01, 87.02
R / Rfree (%)	23.9 / 28.3

The structure of De Novo Designed Bbf-14 Beta Barrel with Computationally Designed Bbf- 14_B4 Binder also contains other interesting chemical elements:

Potassium

(K)

2 atoms

The binding sites of Chlorine atom in the De Novo Designed Bbf-14 Beta Barrel with Computationally Designed Bbf- 14_B4 Binder (pdb code 9hac). 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 Bbf-14 Beta Barrel with Computationally Designed Bbf- 14_B4 Binder, PDB code: 9hac:

Chlorine binding site 1 out of 1 in the De Novo Designed Bbf-14 Beta Barrel with Computationally Designed Bbf- 14_B4 Binder


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 Bbf-14 Beta Barrel with Computationally Designed Bbf- 14_B4 Binder within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl204 b:84.8 occ:1.00 N C:LEU5 3.9 82.5 1.0 NZ C:LYS61 4.3 80.1 1.0 CB C:LEU5 4.4 75.8 1.0 CA C:PRO4 4.5 93.3 1.0 O C:PRO36 4.5 88.0 1.0 CD C:LYS61 4.6 75.1 1.0 CG C:LEU5 4.6 70.2 1.0 CB C:PRO4 4.7 91.2 1.0 CE C:LYS61 4.7 63.4 1.0 C C:PRO4 4.7 83.5 1.0 CA C:LEU5 4.8 75.5 1.0 CD1 C:LEU5 4.9 75.6 1.0

M.Pacesa, L.Nickel, J.Schmidt, E.Pyatova, C.Schellhaas, L.Kissling, A.Alcaraz-Serna, Y.Cho, K.H.Ghamary, L.Vinue, B.J.Yachnin, A.M.Wollacot, S.Buckley, S.Georgeon, C.A.Goverde, G.N.Hatzopoulos, P.Gonczy, Y.D.Muller, G.Schwank, S.Ovchinnikov, B.E.Correia. Bindcraft: One-Shot Design of Functional Protein Binders Biorxiv 2024.
ISSN: ISSN 2692-8205
DOI: 10.1101/2024.09.30.615802