Caesium in PDB 6yi6: Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin

All present enzymatic activity of Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin:
3.4.24.27;

The structure of Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin, PDB code: 6yi6 was solved by M.Kljajic, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.32 / 1.44
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.606, 92.606, 130.637, 90, 90, 120
R / Rfree (%)	11.9 / 14.8

The structure of Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin also contains other interesting chemical elements:

Calcium	(Ca)	4 atoms
Zinc	(Zn)	1 atom

The binding sites of Caesium atom in the Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin (pdb code 6yi6). This binding sites where shown within 5.0 Angstroms radius around Caesium atom.
In total 2 binding sites of Caesium where determined in the Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin, PDB code: 6yi6:
Jump to Caesium binding site number: 1; 2;

Caesium binding site 1 out of 2 in the Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 1 of Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin within 5.0Å range: probe atom residue distance (Å) B Occ E:Cs406 b:19.2 occ:0.59 O E:SER201 3.0 13.7 1.0 OH E:TYR193 3.3 20.3 1.0 O E:LEU202 3.3 13.0 1.0 HA E:LEU202 3.4 14.6 1.0 HE2 E:TYR193 3.4 19.7 1.0 CD1 E:TYR211 3.4 26.8 1.0 CG E:TYR211 3.5 25.6 1.0 HB3 E:TYR211 3.6 31.8 1.0 HD1 E:TYR211 3.6 32.1 1.0 CE1 E:TYR211 3.7 26.2 1.0 CE2 E:TYR193 3.8 16.4 1.0 CZ E:TYR193 3.8 17.3 1.0 C E:LEU202 4.0 12.5 1.0 CD2 E:TYR211 4.0 25.9 1.0 CA E:LEU202 4.1 12.2 1.0 HE1 E:TYR211 4.1 31.5 1.0 CB E:TYR211 4.1 26.5 1.0 CZ E:TYR211 4.1 27.5 1.0 C E:SER201 4.1 13.1 1.0 HD12 E:LEU202 4.1 16.4 1.0 CE2 E:TYR211 4.2 27.1 1.0 O E:HOH687 4.4 19.3 1.0 HD2 E:TYR211 4.4 31.1 1.0 HB2 E:TYR211 4.6 31.8 1.0 N E:LEU202 4.6 12.7 1.0 O E:HOH621 4.6 43.8 1.0 H E:SER201 4.6 17.4 1.0 HE2 E:TYR211 4.8 32.4 1.0 CD2 E:TYR193 4.9 15.9 1.0 CE1 E:TYR193 4.9 15.0 1.0 OH E:TYR211 5.0 29.4 1.0

Caesium binding site 2 out of 2 in the Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 2 of Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin within 5.0Å range: probe atom residue distance (Å) B Occ E:Cs407 b:26.1 occ:0.33 O E:HOH659 3.0 36.7 1.0 O E:GLY223 3.1 19.5 1.0 OD1 E:ASN159 3.2 16.3 1.0 O E:HOH707 3.2 40.8 1.0 O E:THR222 3.3 24.5 1.0 O E:HOH806 3.7 50.4 1.0 C E:THR222 3.8 21.9 1.0 HA2 E:GLY228 3.8 16.8 1.0 HA E:THR222 3.9 26.3 1.0 HA3 E:GLY228 3.9 16.8 1.0 CG E:ASN159 4.0 15.5 1.0 C E:GLY223 4.1 19.6 1.0 CA E:GLY228 4.3 14.0 1.0 HD21 E:ASN159 4.3 22.7 1.0 HA E:THR224 4.4 24.8 1.0 CA E:THR222 4.4 22.0 1.0 N E:GLY223 4.4 19.5 1.0 ND2 E:ASN159 4.5 18.9 1.0 HG22 E:THR224 4.6 30.4 1.0 CA E:GLY223 4.7 20.2 1.0 HA2 E:GLY223 4.7 24.2 1.0 O E:HOH663 4.8 41.4 1.0 HB E:THR222 4.8 28.9 1.0 HA E:ASN159 4.9 14.6 1.0 O E:GLY228 4.9 15.0 1.0 HB3 E:ASN159 4.9 15.9 1.0

M.Kljajic, H.-D.Gerber, A.Heine, G.Klebe. Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin To Be Published.