Potassium 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:

Chlorine

(Cl)

1 atom

The binding sites of Potassium 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 Potassium atom.
In total 2 binding sites of Potassium where determined in the De Novo Designed Bbf-14 Beta Barrel with Computationally Designed Bbf- 14_B4 Binder, PDB code: 9hac:
Jump to Potassium binding site number: 1; 2;

Potassium binding site 1 out of 2 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 Potassium with other atoms in the K 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 A:K202 b:87.0 occ:1.00 O A:HOH303 3.5 84.7 0.8 O A:ASP28 3.9 69.3 1.0 O A:ASP42 4.2 67.8 1.0 OG1 A:THR44 4.2 67.8 1.0 CB A:ARG30 4.2 85.7 1.0 N A:ARG30 4.6 64.2 1.0 C A:TYR29 4.6 65.3 1.0 C A:ASP28 4.7 67.7 1.0 CA A:TYR29 4.7 69.3 1.0 C A:ASP42 4.7 62.1 1.0 CB A:THR44 4.8 67.9 1.0 CB A:ASP42 4.9 87.8 1.0 OE2 A:GLU54 5.0 99.5 1.0 N A:TYR29 5.0 73.6 1.0

Potassium binding site 2 out of 2 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 Potassium with other atoms in the K binding site number 2 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:K203 b:89.0 occ:1.00 O C:ASP42 4.0 59.0 1.0 CB C:ARG30 4.1 69.5 1.0 OG1 C:THR44 4.2 78.2 1.0 O C:ASP28 4.2 70.4 1.0 OE2 C:GLU54 4.4 94.3 1.0 C C:ASP42 4.5 61.1 1.0 CB C:ASP42 4.6 80.8 1.0 CD C:ARG30 4.7 106.4 1.0 N C:ARG30 4.8 67.1 1.0 CB C:THR44 4.9 72.6 1.0 C C:TYR29 4.9 64.3 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