Chlorine in PDB 5uu7: Tetragonal Thermolysin (295 K) in the Presence of 50% Mpd

All present enzymatic activity of Tetragonal Thermolysin (295 K) in the Presence of 50% Mpd:
3.4.24.27;

The structure of Tetragonal Thermolysin (295 K) in the Presence of 50% Mpd, PDB code: 5uu7 was solved by D.H.Juers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.76 / 1.60
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	98.026, 98.026, 107.522, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 15.6

The structure of Tetragonal Thermolysin (295 K) in the Presence of 50% Mpd also contains other interesting chemical elements:

Zinc	(Zn)	8 atoms
Calcium	(Ca)	3 atoms

The binding sites of Chlorine atom in the Tetragonal Thermolysin (295 K) in the Presence of 50% Mpd (pdb code 5uu7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Tetragonal Thermolysin (295 K) in the Presence of 50% Mpd, PDB code: 5uu7:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Tetragonal Thermolysin (295 K) in the Presence of 50% Mpd


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tetragonal Thermolysin (295 K) in the Presence of 50% Mpd within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl411 b:29.4 occ:0.63 ZN A:ZN408 2.2 19.4 0.5 HA3 A:GLY248 2.9 23.9 1.0 HZ1 A:LYS239 2.9 33.3 1.0 HE2 A:TYR242 3.0 26.1 1.0 O A:HOH636 3.1 19.0 1.0 HD21 A:LEU243 3.3 23.1 1.0 O A:HOH698 3.3 38.8 1.0 HD23 A:LEU243 3.5 23.1 1.0 HZ2 A:LYS239 3.5 33.3 1.0 O A:HOH532 3.5 36.0 1.0 NZ A:LYS239 3.6 27.8 1.0 CL A:CL412 3.6 69.1 1.0 CA A:GLY248 3.8 19.9 1.0 CD2 A:LEU243 3.8 19.2 1.0 H A:THR249 3.8 22.9 1.0 CE2 A:TYR242 3.9 21.8 1.0 O A:GLY247 3.9 19.8 1.0 HA2 A:GLY248 4.0 23.9 1.0 HE3 A:LYS239 4.1 26.2 1.0 HD22 A:LEU243 4.2 23.1 1.0 HZ3 A:LYS239 4.2 33.3 1.0 N A:THR249 4.3 19.1 1.0 HD2 A:TYR242 4.4 22.8 1.0 O A:THR249 4.4 26.6 1.0 CE A:LYS239 4.4 21.9 1.0 C A:GLY248 4.5 20.8 1.0 HB2 A:HIS250 4.6 19.1 1.0 CD2 A:TYR242 4.6 19.0 1.0 OH A:TYR242 4.7 28.9 1.0 C A:GLY247 4.7 17.5 1.0 N A:GLY248 4.8 19.1 1.0 HE2 A:LYS239 4.8 26.2 1.0 CZ A:TYR242 4.8 24.2 1.0 C A:THR249 5.0 22.2 1.0

Chlorine binding site 2 out of 4 in the Tetragonal Thermolysin (295 K) in the Presence of 50% Mpd


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Tetragonal Thermolysin (295 K) in the Presence of 50% Mpd within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl412 b:69.1 occ:0.99 ZN A:ZN408 2.3 19.4 0.5 HZ1 A:LYS239 3.0 33.3 1.0 HZ3 A:LYS239 3.2 33.3 1.0 NZ A:LYS239 3.4 27.8 1.0 HZ2 A:LYS239 3.5 33.3 1.0 O A:HOH636 3.6 19.0 1.0 CL A:CL411 3.6 29.4 0.6 O A:SER206 3.8 19.2 1.0 CL A:CL413 4.0 24.8 0.9 HB2 A:ASP207 4.0 23.5 1.0 ZN A:ZN409 4.6 20.2 0.9 HA A:ASP207 4.7 19.8 1.0 CB A:ASP207 4.8 19.6 1.0 CE A:LYS239 4.8 21.9 1.0 C A:SER206 4.8 17.2 1.0 CG A:ASP207 4.9 24.8 1.0 HE2 A:TYR242 4.9 26.1 1.0 HB2 A:SER206 5.0 22.9 1.0 HE2 A:LYS239 5.0 26.2 1.0

Chlorine binding site 3 out of 4 in the Tetragonal Thermolysin (295 K) in the Presence of 50% Mpd


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Tetragonal Thermolysin (295 K) in the Presence of 50% Mpd within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl413 b:24.8 occ:0.92 ZN A:ZN409 2.2 20.2 0.9 HE1 A:HIS250 2.9 20.1 1.0 HZ3 A:LYS239 3.2 33.3 1.0 O A:HOH530 3.4 23.1 1.0 ND1 A:HIS250 3.4 17.5 1.0 CE1 A:HIS250 3.4 16.7 1.0 O A:HOH636 3.6 19.0 1.0 HZ1 A:LYS239 3.7 33.3 1.0 OD2 A:ASP215 3.7 18.0 1.0 HE2 A:LYS239 3.7 26.2 1.0 NZ A:LYS239 3.8 27.8 1.0 CL A:CL414 3.8 19.9 0.9 ZN A:ZN408 3.8 19.4 0.5 OD1 A:ASP207 3.9 25.0 1.0 CL A:CL412 4.0 69.1 1.0 CE A:LYS239 4.2 21.9 1.0 HA A:ASP207 4.3 19.8 1.0 HD3 A:LYS239 4.6 25.2 1.0 HZ2 A:LYS239 4.6 33.3 1.0 CG A:ASP207 4.7 24.8 1.0 NE2 A:HIS250 4.7 16.6 1.0 CG A:HIS250 4.8 15.7 1.0 CG A:ASP215 4.8 17.9 1.0 HB2 A:ASP215 4.8 21.4 1.0 HD2 A:PRO208 5.0 21.3 1.0 CD A:LYS239 5.0 21.0 1.0

Chlorine binding site 4 out of 4 in the Tetragonal Thermolysin (295 K) in the Presence of 50% Mpd


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Tetragonal Thermolysin (295 K) in the Presence of 50% Mpd within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl414 b:19.9 occ:0.92 ZN A:ZN409 2.2 20.2 0.9 H A:TYR251 2.6 20.6 1.0 HA A:HIS250 2.7 20.7 1.0 N A:TYR251 3.4 17.2 1.0 ND1 A:HIS250 3.5 17.5 1.0 CA A:HIS250 3.7 17.2 1.0 O A:HOH636 3.7 19.0 1.0 CL A:CL413 3.8 24.8 0.9 O A:THR249 3.9 26.6 1.0 C A:HIS250 4.1 16.7 1.0 O A:HOH610 4.2 50.1 1.0 CE1 A:HIS250 4.3 16.7 1.0 CG A:HIS250 4.3 15.7 1.0 HA A:TYR251 4.3 22.0 1.0 HE1 A:HIS250 4.3 20.1 1.0 CB A:HIS250 4.4 15.9 1.0 CA A:TYR251 4.5 18.4 1.0 N A:HIS250 4.6 18.0 1.0 C A:THR249 4.6 22.2 1.0 HB2 A:HIS250 4.7 19.1 1.0 H A:GLY252 4.7 24.4 1.0 HD2 A:TYR251 4.8 21.9 1.0 CD2 A:TYR251 4.9 18.2 1.0

D.H.Juers, C.A.Farley, C.P.Saxby, R.A.Cotter, J.K.B.Cahn, R.C.Holton-Burke, K.Harrison, Z.Wu. The Impact of Cryosolution Thermal Contraction on Proteins and Protein Crystals: Volumes, Conformation and Order. Acta Crystallogr D Struct V. 74 922 2018BIOL.
ISSN: ISSN 2059-7983
PubMed: 30198901
DOI: 10.1107/S2059798318008793