Potassium in PDB 5tzo: Computationally Designed Fentanyl Binder - FEN49*-Complex

All present enzymatic activity of Computationally Designed Fentanyl Binder - FEN49*-Complex:
3.2.1.8;

The structure of Computationally Designed Fentanyl Binder - FEN49*-Complex, PDB code: 5tzo was solved by M.J.Bick, P.J.Greisen, K.J.Morey, M.S.Antunes, D.La, B.Sankaran, L.Reymond, K.Johnsson, J.I.Medford, D.Baker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.87 / 1.67
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.070, 73.250, 136.640, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 20.3

The structure of Computationally Designed Fentanyl Binder - FEN49*-Complex also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Potassium atom in the Computationally Designed Fentanyl Binder - FEN49*-Complex (pdb code 5tzo). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 3 binding sites of Potassium where determined in the Computationally Designed Fentanyl Binder - FEN49*-Complex, PDB code: 5tzo:
Jump to Potassium binding site number: 1; 2; 3;

Potassium binding site 1 out of 3 in the Computationally Designed Fentanyl Binder - FEN49*-Complex


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Computationally Designed Fentanyl Binder - FEN49*-Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:K203 b:16.5 occ:1.00 OD1 B:ASP106 2.7 10.1 1.0 OH B:TYR94 2.7 11.7 1.0 O A:GLY21 2.8 10.8 1.0 O A:ASN20 2.9 11.9 1.0 O B:HOH435 2.9 14.6 1.0 OD1 A:ASN20 3.0 13.4 1.0 HE22 B:GLN133 3.0 15.1 1.0 HH B:TYR94 3.0 14.0 1.0 HE21 B:GLN133 3.3 15.1 1.0 HG21 B:THR97 3.4 13.4 1.0 HG22 B:THR97 3.4 13.4 1.0 C A:GLY21 3.4 11.3 1.0 CZ B:TYR94 3.4 9.3 1.0 NE2 B:GLN133 3.5 12.6 1.0 C A:ASN20 3.5 10.6 1.0 CG A:ASN20 3.5 12.4 1.0 HG23 B:THR97 3.5 13.4 1.0 HE1 B:TYR94 3.6 10.8 1.0 CG2 B:THR97 3.6 11.2 1.0 CG B:ASP106 3.7 10.8 1.0 HA A:SER22 3.8 17.6 1.0 CE1 B:TYR94 3.8 9.0 1.0 HZ3 A:LYS40 3.9 14.2 1.0 HA2 A:GLY21 4.0 14.3 1.0 HB3 A:ASN20 4.0 12.3 1.0 N A:GLY21 4.0 11.1 1.0 CA A:GLY21 4.0 12.0 1.0 ND2 A:ASN20 4.2 14.3 1.0 N A:SER22 4.2 13.3 1.0 CB A:ASN20 4.2 10.3 1.0 O B:HOH319 4.2 15.5 1.0 OD2 B:ASP106 4.2 11.4 1.0 HD21 A:ASN20 4.2 17.2 1.0 CE2 B:TYR94 4.4 9.4 1.0 CA A:SER22 4.5 14.6 1.0 CA A:ASN20 4.5 10.1 1.0 O B:HOH304 4.6 14.8 1.0 HE2 B:TYR94 4.6 11.3 1.0 HA B:ASP106 4.7 10.5 1.0 NZ A:LYS40 4.7 11.8 1.0 H A:GLY21 4.7 13.4 1.0 CD B:GLN133 4.7 14.3 1.0 HB3 B:ASP106 4.7 11.2 1.0 HD22 A:ASN20 4.8 17.2 1.0 HZ2 A:LYS40 4.8 14.2 1.0 CB B:ASP106 4.8 9.3 1.0 H A:SER22 4.8 16.0 1.0 HG2 B:GLN133 4.8 17.9 1.0 O A:HOH484 4.9 28.2 1.0 H A:GLY23 4.9 16.3 1.0 HA A:ASN20 5.0 12.1 1.0 CD1 B:TYR94 5.0 8.9 1.0 HA3 A:GLY21 5.0 14.3 1.0 O B:HOH482 5.0 39.3 1.0

Potassium binding site 2 out of 3 in the Computationally Designed Fentanyl Binder - FEN49*-Complex


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Computationally Designed Fentanyl Binder - FEN49*-Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:K204 b:18.3 occ:1.00 OH A:TYR94 2.6 11.7 1.0 OD1 A:ASP106 2.7 11.6 1.0 O A:HOH449 2.9 16.2 1.0 HH A:TYR94 2.9 14.0 1.0 HE21 A:GLN133 3.3 14.8 1.0 CZ A:TYR94 3.4 11.0 1.0 HG23 A:THR97 3.4 19.5 1.0 HG21 A:THR97 3.5 19.5 1.0 HE1 A:TYR94 3.5 12.9 1.0 HE22 A:GLN133 3.6 14.8 1.0 HG22 A:THR97 3.6 19.5 1.0 CG A:ASP106 3.7 9.4 1.0 NE2 A:GLN133 3.7 12.3 1.0 CG2 A:THR97 3.7 16.2 1.0 CE1 A:TYR94 3.8 10.7 1.0 OD2 A:ASP106 4.1 11.9 1.0 O A:HOH347 4.1 13.4 1.0 CE2 A:TYR94 4.3 11.0 1.0 HE2 A:TYR94 4.5 13.2 1.0 HA A:ASP106 4.7 10.9 1.0 O A:HOH376 4.7 15.2 1.0 HB3 A:ASP106 4.8 11.8 1.0 CB A:ASP106 4.8 9.8 1.0 CD A:GLN133 4.9 14.9 1.0 CD1 A:TYR94 4.9 10.8 1.0 HG2 A:GLN133 4.9 13.8 1.0

Potassium binding site 3 out of 3 in the Computationally Designed Fentanyl Binder - FEN49*-Complex


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of Computationally Designed Fentanyl Binder - FEN49*-Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:K204 b:15.2 occ:1.00 O B:ASN20 2.8 8.7 1.0 O B:GLY21 2.8 10.0 1.0 OD1 B:ASN20 3.0 8.5 1.0 C B:GLY21 3.4 11.6 1.0 CG B:ASN20 3.5 8.6 1.0 C B:ASN20 3.5 8.6 1.0 HA B:SER22 3.8 11.2 0.5 HA B:SER22 3.9 11.2 0.5 HZ1 B:LYS40 3.9 10.5 1.0 HA2 B:GLY21 4.0 15.3 1.0 HB3 B:ASN20 4.0 9.4 1.0 N B:GLY21 4.0 10.9 1.0 CA B:GLY21 4.0 12.7 1.0 ND2 B:ASN20 4.1 8.1 1.0 HD21 B:ASN20 4.1 9.8 1.0 CB B:ASN20 4.2 7.9 1.0 N B:SER22 4.2 10.7 0.5 N B:SER22 4.2 10.5 0.5 CA B:ASN20 4.4 10.2 1.0 CA B:SER22 4.5 9.3 0.5 CA B:SER22 4.5 9.3 0.5 HD22 B:ASN20 4.7 9.8 1.0 H B:GLY21 4.7 13.1 1.0 NZ B:LYS40 4.7 8.7 1.0 O B:HOH380 4.8 36.8 1.0 HZ3 B:LYS40 4.9 10.5 1.0 H B:SER22 4.9 12.6 0.5 HA B:ASN20 4.9 12.2 1.0 HA3 B:GLY21 5.0 15.3 1.0

M.J.Bick, P.J.Greisen, K.J.Morey, M.S.Antunes, D.La, B.Sankaran, L.Reymond, K.Johnsson, J.I.Medford, D.Baker. Computational Design of Environmental Sensors For the Potent Opioid Fentanyl. Elife V. 6 2017.
ISSN: ESSN 2050-084X
PubMed: 28925919
DOI: 10.7554/ELIFE.28909