Potassium in PDB 5tvv: Computationally Designed Fentanyl Binder - FEN49* Apo

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

The structure of Computationally Designed Fentanyl Binder - FEN49* Apo, PDB code: 5tvv was solved by M.J.Bick, P.J.Greisen, K.J.Morey, A.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)	43.86 / 1.79
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.760, 73.259, 137.558, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 22.5

The binding sites of Potassium atom in the Computationally Designed Fentanyl Binder - FEN49* Apo (pdb code 5tvv). 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* Apo, PDB code: 5tvv:
Jump to Potassium binding site number: 1; 2; 3;

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


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* Apo within 5.0Å range: probe atom residue distance (Å) B Occ A:K201 b:17.2 occ:1.00 O B:HOH390 2.7 15.7 0.9 OH B:TYR94 2.7 19.0 1.0 OD1 B:ASP106 2.7 14.9 1.0 O A:GLY21 2.8 19.1 1.0 O A:ASN20 2.8 19.3 1.0 OD1 A:ASN20 2.8 14.9 1.0 HH B:TYR94 3.0 22.8 1.0 HE21 B:GLN133 3.1 21.8 1.0 HG22 B:THR97 3.4 18.9 1.0 CG A:ASN20 3.4 15.2 1.0 HG21 B:THR97 3.4 18.9 1.0 CZ B:TYR94 3.4 17.5 1.0 C A:GLY21 3.4 22.2 1.0 C A:ASN20 3.5 18.6 1.0 HE22 B:GLN133 3.5 21.8 1.0 HG23 B:THR97 3.6 18.9 1.0 HE1 B:TYR94 3.6 20.6 1.0 NE2 B:GLN133 3.6 18.2 1.0 CG2 B:THR97 3.7 15.8 1.0 CG B:ASP106 3.7 15.4 1.0 CE1 B:TYR94 3.8 17.2 1.0 HA A:SER22 3.9 28.0 0.3 HB3 A:ASN20 3.9 20.0 1.0 HA A:SER22 3.9 28.0 0.5 HA A:SER22 3.9 28.1 0.2 HZ3 A:LYS40 4.0 24.7 1.0 N A:GLY21 4.0 18.6 1.0 HA2 A:GLY21 4.0 24.4 1.0 CA A:GLY21 4.1 20.4 1.0 ND2 A:ASN20 4.1 15.4 1.0 CB A:ASN20 4.1 16.6 1.0 HD21 A:ASN20 4.1 18.4 1.0 O B:HOH312 4.2 20.5 1.0 OD2 B:ASP106 4.2 16.5 1.0 N A:SER22 4.3 23.6 0.3 N A:SER22 4.3 23.5 0.5 N A:SER22 4.3 23.6 0.2 CE2 B:TYR94 4.4 17.8 1.0 CA A:ASN20 4.4 17.5 1.0 CA A:SER22 4.5 23.4 0.3 HE2 B:TYR94 4.5 21.4 1.0 CA A:SER22 4.6 23.4 0.5 CA A:SER22 4.6 23.4 0.2 HD22 A:ASN20 4.7 18.4 1.0 O A:HOH362 4.7 27.0 0.8 H A:GLY21 4.7 22.4 1.0 HA B:ASP106 4.7 14.8 1.0 HB3 B:ASP106 4.7 15.7 1.0 O A:HOH337 4.8 22.5 1.0 NZ A:LYS40 4.8 20.6 1.0 CB B:ASP106 4.8 13.1 1.0 O A:HOH414 4.8 31.6 0.9 CD B:GLN133 4.9 17.9 1.0 HA A:ASN20 4.9 21.0 1.0 HZ2 A:LYS40 4.9 24.7 1.0 HG2 B:GLN133 4.9 21.1 1.0 H A:SER22 4.9 28.2 0.5 H A:SER22 4.9 28.3 0.3 H A:SER22 4.9 28.3 0.2 CD1 B:TYR94 5.0 16.0 1.0 HB2 A:ASN20 5.0 20.0 1.0 HE2 A:LYS40 5.0 23.5 1.0 HA3 A:GLY21 5.0 24.4 1.0

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


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* Apo within 5.0Å range: probe atom residue distance (Å) B Occ B:K201 b:21.2 occ:1.00 O B:ASN20 2.8 15.7 1.0 O B:GLY21 2.8 16.6 1.0 OD1 B:ASN20 3.0 16.3 1.0 CG B:ASN20 3.5 16.2 1.0 C B:GLY21 3.5 16.9 1.0 C B:ASN20 3.5 15.6 1.0 HA B:SER22 3.9 25.8 1.0 ND2 B:ASN20 4.0 17.5 1.0 HD21 B:ASN20 4.0 21.0 1.0 HZ3 B:LYS40 4.1 19.7 1.0 HB3 B:ASN20 4.1 19.5 1.0 N B:GLY21 4.1 16.1 1.0 HA2 B:GLY21 4.1 20.1 1.0 CA B:GLY21 4.1 16.7 1.0 O B:HOH351 4.2 23.5 1.0 CB B:ASN20 4.2 16.3 1.0 N B:SER22 4.3 20.0 1.0 CA B:ASN20 4.5 14.9 1.0 CA B:SER22 4.5 21.5 1.0 HD22 B:ASN20 4.6 21.0 1.0 O B:HOH443 4.7 31.5 1.0 H B:GLY21 4.8 19.4 1.0 NZ B:LYS40 4.9 16.4 1.0 H B:GLY23 4.9 24.2 1.0 HZ2 B:LYS40 4.9 19.7 1.0 H B:SER22 4.9 24.0 1.0

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


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* Apo within 5.0Å range: probe atom residue distance (Å) B Occ C:K201 b:42.0 occ:1.00 O C:GLY21 2.7 34.3 1.0 O C:ASN20 2.7 26.9 1.0 OD1 C:ASN20 2.9 24.4 1.0 C C:GLY21 3.3 38.0 1.0 HA C:SER22 3.3 57.6 1.0 C C:ASN20 3.5 26.6 1.0 CG C:ASN20 3.6 25.7 1.0 HZ1 C:LYS40 3.8 30.3 1.0 N C:SER22 3.9 44.4 1.0 HB3 C:ASN20 4.0 32.7 1.0 CA C:SER22 4.1 48.0 1.0 CA C:GLY21 4.1 35.7 1.0 N C:GLY21 4.1 34.5 1.0 HA2 C:GLY21 4.2 42.9 1.0 O C:HOH320 4.2 31.0 1.0 CB C:ASN20 4.2 27.3 1.0 ND2 C:ASN20 4.4 25.7 1.0 HD21 C:ASN20 4.5 30.8 1.0 H C:GLY23 4.5 52.3 1.0 CA C:ASN20 4.5 26.1 1.0 H C:SER22 4.6 53.2 1.0 NZ C:LYS40 4.7 25.2 1.0 HZ3 C:LYS40 4.8 30.3 1.0 H C:GLY21 4.8 41.4 1.0 C C:SER22 4.8 46.5 1.0 N C:GLY23 4.9 43.5 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