Chlorine 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:

Potassium

(K)

3 atoms

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

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Computationally Designed Fentanyl Binder - FEN49*-Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:14.1 occ:1.00 HE2 A:TYR80 2.8 16.8 1.0 N09 A:7V7202 3.0 16.5 1.0 O A:HOH378 3.1 13.4 1.0 H101 A:7V7202 3.1 23.0 1.0 H131 A:7V7202 3.1 20.7 1.0 H111 A:7V7202 3.1 20.7 1.0 HG21 A:VAL37 3.1 14.2 1.0 HG11 A:VAL37 3.2 15.9 1.0 HB A:VAL37 3.2 10.8 1.0 OH A:TYR80 3.4 21.8 1.0 C10 A:7V7202 3.4 19.1 1.0 HG23 A:VAL37 3.5 14.2 1.0 HG12 A:VAL37 3.5 15.9 1.0 H072 A:7V7202 3.5 21.4 1.0 CE2 A:TYR80 3.6 13.9 1.0 HB2 A:ALA172 3.6 12.2 1.0 CG2 A:VAL37 3.6 11.8 1.0 HG11 A:VAL69 3.7 12.6 1.0 CG1 A:VAL37 3.7 13.3 1.0 C11 A:7V7202 3.7 17.2 1.0 HB3 A:ALA172 3.8 12.2 1.0 C12 A:7V7202 3.8 15.2 1.0 CB A:VAL37 3.9 9.0 1.0 H121 A:7V7202 3.9 18.2 1.0 C08 A:7V7202 3.9 16.5 1.0 CZ A:TYR80 3.9 14.4 1.0 C13 A:7V7202 4.0 17.2 1.0 H191 A:7V7202 4.0 19.2 1.0 HB A:VAL69 4.0 11.9 1.0 H082 A:7V7202 4.1 19.8 1.0 HH A:TYR80 4.1 26.2 1.0 C07 A:7V7202 4.1 17.8 1.0 CB A:ALA172 4.1 10.2 1.0 CG1 A:VAL69 4.4 10.5 1.0 O A:HOH408 4.4 11.2 1.0 HG21 A:VAL69 4.4 10.9 1.0 HG12 A:VAL69 4.4 12.6 1.0 H102 A:7V7202 4.4 23.0 1.0 HG22 A:VAL37 4.6 14.2 1.0 H112 A:7V7202 4.6 20.7 1.0 HG13 A:VAL37 4.6 15.9 1.0 C06 A:7V7202 4.6 19.5 1.0 HB1 A:ALA172 4.6 12.2 1.0 CB A:VAL69 4.6 9.9 1.0 H132 A:7V7202 4.6 20.7 1.0 H251 A:7V7202 4.7 15.3 1.0 CD2 A:TYR80 4.7 12.8 1.0 C25 A:7V7202 4.8 12.8 1.0 HD2 A:TYR80 4.9 15.4 1.0 O A:HOH309 4.9 25.9 1.0 C19 A:7V7202 4.9 16.0 1.0 H122 A:7V7202 4.9 18.2 1.0 H081 A:7V7202 4.9 19.8 1.0 C14 A:7V7202 5.0 21.1 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Computationally Designed Fentanyl Binder - FEN49*-Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:22.1 occ:1.00 HE2 B:TYR80 2.6 28.2 1.0 H131 B:7V7201 2.7 27.6 1.0 HG22 B:VAL37 3.0 13.8 1.0 N09 B:7V7201 3.0 23.3 1.0 O B:HOH353 3.0 19.3 1.0 HB B:VAL37 3.1 10.0 1.0 H072 B:7V7201 3.1 33.9 1.0 H111 B:7V7201 3.3 26.0 1.0 H101 B:7V7201 3.4 26.0 1.0 HG11 B:VAL37 3.4 15.1 1.0 CE2 B:TYR80 3.5 23.5 1.0 HG11 B:VAL69 3.5 9.0 1.0 C10 B:7V7201 3.5 21.6 1.0 CG2 B:VAL37 3.6 11.5 1.0 C13 B:7V7201 3.6 23.0 1.0 OH B:TYR80 3.7 38.6 1.0 CB B:VAL37 3.7 8.3 1.0 C08 B:7V7201 3.7 32.7 1.0 HG23 B:VAL37 3.8 13.8 1.0 C12 B:7V7201 3.8 20.2 1.0 H082 B:7V7201 3.8 39.2 1.0 C07 B:7V7201 3.8 28.2 1.0 C11 B:7V7201 3.9 21.7 1.0 HB2 B:ALA172 4.0 16.6 1.0 HB1 B:ALA172 4.0 16.6 1.0 HB B:VAL69 4.0 10.1 1.0 H132 B:7V7201 4.0 27.6 1.0 CG1 B:VAL37 4.0 12.6 1.0 CZ B:TYR80 4.0 25.7 1.0 H121 B:7V7201 4.1 24.3 1.0 CG1 B:VAL69 4.2 7.5 1.0 H191 B:7V7201 4.3 34.9 1.0 HG21 B:VAL69 4.3 22.2 1.0 HG12 B:VAL69 4.3 9.0 1.0 HG12 B:VAL37 4.4 15.1 1.0 CB B:ALA172 4.4 13.8 1.0 HH B:TYR80 4.4 46.3 1.0 HG21 B:VAL37 4.5 13.8 1.0 O B:HOH405 4.5 11.6 1.0 H251 B:7V7201 4.5 25.9 1.0 CD2 B:TYR80 4.5 13.8 1.0 CB B:VAL69 4.5 8.4 1.0 C06 B:7V7201 4.5 29.1 1.0 HD2 B:TYR80 4.6 16.5 1.0 H102 B:7V7201 4.6 26.0 1.0 C25 B:7V7201 4.7 21.6 1.0 H071 B:7V7201 4.7 33.9 1.0 O B:HOH301 4.7 36.1 1.0 H081 B:7V7201 4.8 39.2 1.0 HG13 B:VAL37 4.8 15.1 1.0 HB3 B:ALA172 4.8 16.6 1.0 C14 B:7V7201 4.8 29.7 1.0 H112 B:7V7201 4.8 26.0 1.0 H122 B:7V7201 4.9 24.3 1.0 CG2 B:VAL69 4.9 18.5 1.0 C19 B:7V7201 5.0 29.1 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Computationally Designed Fentanyl Binder - FEN49*-Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl203 b:14.9 occ:1.00 HE2 C:TYR80 2.7 16.2 1.0 H131 C:7V7201 2.9 17.4 1.0 N09 C:7V7201 3.0 17.6 1.0 HB C:VAL37 3.0 14.9 1.0 H101 C:7V7201 3.1 21.7 1.0 O C:HOH355 3.1 14.4 1.0 H111 C:7V7201 3.1 15.2 1.0 HG21 C:VAL37 3.2 17.0 1.0 C10 C:7V7201 3.3 18.1 1.0 OH C:TYR80 3.4 18.6 1.0 HG11 C:VAL37 3.5 14.2 1.0 CE2 C:TYR80 3.5 13.5 1.0 HB2 C:ALA172 3.5 10.6 1.0 HG11 C:VAL69 3.6 8.6 1.0 H072 C:7V7201 3.6 18.0 1.0 CB C:VAL37 3.7 12.4 1.0 C12 C:7V7201 3.7 14.4 1.0 C11 C:7V7201 3.7 12.7 1.0 H121 C:7V7201 3.8 17.2 1.0 CG2 C:VAL37 3.8 14.2 1.0 C13 C:7V7201 3.8 14.5 1.0 HB3 C:ALA172 3.8 10.6 1.0 HB C:VAL69 3.9 8.7 1.0 HG23 C:VAL37 3.9 17.0 1.0 C08 C:7V7201 3.9 13.9 1.0 CZ C:TYR80 4.0 13.4 1.0 CG1 C:VAL37 4.0 11.8 1.0 HH C:TYR80 4.1 22.4 1.0 CB C:ALA172 4.1 8.8 1.0 H082 C:7V7201 4.1 16.7 1.0 H191 C:7V7201 4.2 19.0 1.0 C07 C:7V7201 4.2 15.0 1.0 CG1 C:VAL69 4.3 7.2 1.0 HG21 C:VAL69 4.3 11.6 1.0 HG12 C:VAL37 4.3 14.2 1.0 H132 C:7V7201 4.3 17.4 1.0 HG12 C:VAL69 4.4 8.6 1.0 O C:HOH417 4.4 12.3 1.0 H102 C:7V7201 4.4 21.7 1.0 CB C:VAL69 4.5 7.2 1.0 H112 C:7V7201 4.5 15.2 1.0 C06 C:7V7201 4.6 14.5 1.0 HB1 C:ALA172 4.6 10.6 1.0 CD2 C:TYR80 4.6 11.8 1.0 HG22 C:VAL37 4.7 17.0 1.0 H251 C:7V7201 4.7 17.2 1.0 HD2 C:TYR80 4.7 14.2 1.0 H122 C:7V7201 4.8 17.2 1.0 C25 C:7V7201 4.8 14.3 1.0 O C:HOH302 4.8 26.7 1.0 HG13 C:VAL37 4.9 14.2 1.0 C14 C:7V7201 4.9 15.3 1.0 CG2 C:VAL69 4.9 9.7 1.0 C19 C:7V7201 4.9 15.8 1.0 H081 C:7V7201 4.9 16.7 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