Chlorine in PDB 5un3: Tetragonal Thermolysin (295 K) in the Presence of 50% Xylose

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

The structure of Tetragonal Thermolysin (295 K) in the Presence of 50% Xylose, PDB code: 5un3 was solved by D.Juers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.21 / 1.60
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	97.659, 97.659, 108.069, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 18.1

The structure of Tetragonal Thermolysin (295 K) in the Presence of 50% Xylose 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% Xylose (pdb code 5un3). 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% Xylose, PDB code: 5un3:
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% Xylose


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% Xylose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl341 b:57.4 occ:0.69 ZN A:ZN331 2.4 23.1 0.3 HA3 A:GLY248 2.8 25.3 1.0 HE2 A:TYR242 2.8 26.1 1.0 O A:HOH614 3.2 51.4 1.0 O A:HOH576 3.2 20.9 1.0 O A:HOH436 3.3 44.4 1.0 HZ1 A:LYS239 3.4 30.5 1.0 HD21 A:LEU243 3.4 24.0 1.0 HD23 A:LEU243 3.5 24.0 1.0 O A:GLY247 3.7 20.9 1.0 CA A:GLY248 3.8 21.1 1.0 CE2 A:TYR242 3.8 21.7 1.0 HH A:TYR242 3.8 37.6 1.0 HZ2 A:LYS239 3.8 30.5 1.0 CD2 A:LEU243 3.9 20.0 1.0 CL A:CL342 4.0 81.3 1.0 H A:THR249 4.0 24.4 1.0 HA2 A:GLY248 4.0 25.3 1.0 NZ A:LYS239 4.0 25.4 1.0 HD22 A:LEU243 4.3 24.0 1.0 HE3 A:LYS239 4.3 27.3 1.0 HD2 A:TYR242 4.3 21.9 1.0 N A:THR249 4.4 20.3 1.0 C A:GLY248 4.5 19.6 1.0 CD2 A:TYR242 4.5 18.2 1.0 OH A:TYR242 4.6 31.3 1.0 C A:GLY247 4.6 19.2 1.0 N A:GLY248 4.7 20.0 1.0 HZ3 A:LYS239 4.7 30.5 1.0 CZ A:TYR242 4.7 24.2 1.0 O A:THR249 4.7 27.6 1.0 CE A:LYS239 4.7 22.7 1.0 HB2 A:HIS250 4.8 20.3 1.0

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


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% Xylose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl342 b:81.3 occ:1.00 ZN A:ZN331 2.6 23.1 0.3 HZ1 A:LYS239 3.2 30.5 1.0 HZ3 A:LYS239 3.4 30.5 1.0 HZ2 A:LYS239 3.4 30.5 1.0 NZ A:LYS239 3.5 25.4 1.0 O A:SER206 3.6 19.4 1.0 HB2 A:ASP207 3.6 23.4 1.0 CL A:CL341 4.0 57.4 0.7 O A:HOH576 4.0 20.9 1.0 CL A:CL343 4.1 26.6 0.8 CB A:ASP207 4.4 19.5 1.0 C A:SER206 4.5 17.8 1.0 HB2 A:SER206 4.6 24.7 1.0 HA A:ASP207 4.6 20.8 1.0 CG A:ASP207 4.7 23.5 1.0 HE2 A:TYR242 4.8 26.1 1.0 ZN A:ZN332 4.9 22.3 0.8 CA A:ASP207 5.0 17.4 1.0 CE A:LYS239 5.0 22.7 1.0 OD1 A:ASP207 5.0 23.4 1.0

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


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% Xylose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl343 b:26.6 occ:0.77 ZN A:ZN332 2.2 22.3 0.8 HZ3 A:LYS239 2.9 30.5 1.0 HE1 A:HIS250 2.9 20.6 1.0 HZ1 A:LYS239 3.3 30.5 1.0 ND1 A:HIS250 3.4 18.2 1.0 CE1 A:HIS250 3.4 17.1 1.0 NZ A:LYS239 3.5 25.4 1.0 O A:HOH409 3.5 26.0 1.0 O A:HOH576 3.5 20.9 1.0 O A:HOH521 3.6 33.0 1.0 HE2 A:LYS239 3.6 27.3 1.0 ZN A:ZN331 3.7 23.1 0.3 OD2 A:ASP215 3.7 18.7 1.0 CL A:CL344 3.8 25.1 0.9 OD1 A:ASP207 3.9 23.4 1.0 CE A:LYS239 4.1 22.7 1.0 CL A:CL342 4.1 81.3 1.0 HZ2 A:LYS239 4.2 30.5 1.0 HA A:ASP207 4.3 20.8 1.0 HD3 A:LYS239 4.5 25.0 1.0 CG A:ASP207 4.7 23.5 1.0 NE2 A:HIS250 4.7 17.6 1.0 CG A:HIS250 4.8 17.3 1.0 HB2 A:ASP215 4.8 20.4 1.0 CG A:ASP215 4.8 18.9 1.0 HE3 A:LYS239 4.8 27.3 1.0 O A:SER206 4.9 19.4 1.0 CD A:LYS239 4.9 20.9 1.0

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


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% Xylose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl344 b:25.1 occ:0.86 ZN A:ZN332 2.2 22.3 0.8 H A:TYR251 2.7 21.0 1.0 HA A:HIS250 2.8 20.3 1.0 ND1 A:HIS250 3.5 18.2 1.0 N A:TYR251 3.5 17.5 1.0 CA A:HIS250 3.7 16.9 1.0 O A:HOH576 3.7 20.9 1.0 CL A:CL343 3.8 26.6 0.8 O A:THR249 3.9 27.6 1.0 C A:HIS250 4.1 16.8 1.0 O A:HOH585 4.2 60.5 1.0 CE1 A:HIS250 4.2 17.1 1.0 CG A:HIS250 4.3 17.3 1.0 HE1 A:HIS250 4.3 20.6 1.0 HA A:TYR251 4.3 23.4 1.0 CB A:HIS250 4.5 16.9 1.0 CA A:TYR251 4.5 19.5 1.0 N A:HIS250 4.6 18.8 1.0 C A:THR249 4.6 23.2 1.0 HB2 A:HIS250 4.7 20.3 1.0 H A:GLY252 4.8 23.6 1.0 HD2 A:TYR251 4.9 23.5 1.0 CD2 A:TYR251 4.9 19.6 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