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Chlorine in PDB 5m2b: Yeast 20S Proteasome with Human BETA5I (1-138) and Human BETA6 (97- 111; 118-133) in Complex with Thiazole Based Inhibitor RO19

Enzymatic activity of Yeast 20S Proteasome with Human BETA5I (1-138) and Human BETA6 (97- 111; 118-133) in Complex with Thiazole Based Inhibitor RO19

All present enzymatic activity of Yeast 20S Proteasome with Human BETA5I (1-138) and Human BETA6 (97- 111; 118-133) in Complex with Thiazole Based Inhibitor RO19:
3.4.25.1;

Protein crystallography data

The structure of Yeast 20S Proteasome with Human BETA5I (1-138) and Human BETA6 (97- 111; 118-133) in Complex with Thiazole Based Inhibitor RO19, PDB code: 5m2b was solved by M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.00 / 2.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 135.160, 301.150, 145.980, 90.00, 112.81, 90.00
R / Rfree (%) 20 / 21.8

Other elements in 5m2b:

The structure of Yeast 20S Proteasome with Human BETA5I (1-138) and Human BETA6 (97- 111; 118-133) in Complex with Thiazole Based Inhibitor RO19 also contains other interesting chemical elements:

Magnesium (Mg) 7 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Yeast 20S Proteasome with Human BETA5I (1-138) and Human BETA6 (97- 111; 118-133) in Complex with Thiazole Based Inhibitor RO19 (pdb code 5m2b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Yeast 20S Proteasome with Human BETA5I (1-138) and Human BETA6 (97- 111; 118-133) in Complex with Thiazole Based Inhibitor RO19, PDB code: 5m2b:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5m2b

Go back to Chlorine Binding Sites List in 5m2b
Chlorine binding site 1 out of 4 in the Yeast 20S Proteasome with Human BETA5I (1-138) and Human BETA6 (97- 111; 118-133) in Complex with Thiazole Based Inhibitor RO19


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Yeast 20S Proteasome with Human BETA5I (1-138) and Human BETA6 (97- 111; 118-133) in Complex with Thiazole Based Inhibitor RO19 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl302

b:30.0
occ:1.00
 OH H:TYR69 2.8 39.4 1.0
NH1 G:ARG111 3.0 35.3 1.0
OD1 G:ASN114 3.2 41.5 1.0
CD G:ARG111 3.6 35.6 1.0
CZ H:TYR69 3.6 39.8 1.0
CE2 H:TYR69 3.7 39.9 1.0
CB G:ASN114 3.8 35.7 1.0
CG G:ASN114 3.9 37.1 1.0
CZ G:ARG111 4.0 35.5 1.0
NE G:ARG111 4.2 36.0 1.0
CA G:ARG111 4.7 34.6 1.0
O G:ARG111 4.9 35.5 1.0
CE1 H:TYR69 4.9 39.8 1.0
CG G:ARG111 4.9 35.2 1.0
CD2 H:TYR69 5.0 39.6 1.0

Chlorine binding site 2 out of 4 in 5m2b

Go back to Chlorine Binding Sites List in 5m2b
Chlorine binding site 2 out of 4 in the Yeast 20S Proteasome with Human BETA5I (1-138) and Human BETA6 (97- 111; 118-133) in Complex with Thiazole Based Inhibitor RO19


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Yeast 20S Proteasome with Human BETA5I (1-138) and Human BETA6 (97- 111; 118-133) in Complex with Thiazole Based Inhibitor RO19 within 5.0Å range:
probe atom residue distance (Å) B Occ
N:Cl202

b:53.6
occ:1.00
 NH2 N:ARG45 3.0 36.9 1.0
NH1 N:ARG45 3.3 35.9 1.0
NE2 N:GLN53 3.3 33.3 1.0
CZ N:ARG45 3.6 36.5 1.0
CG2 N:THR31 3.6 42.2 1.0
CB N:ALA49 4.2 32.3 1.0
CD N:GLN53 4.4 32.7 1.0
CG N:GLN53 4.6 32.3 1.0
OD1 H:ASP120 4.6 66.7 1.0
O H:THR119 4.8 40.8 1.0
O N:ASP32 4.8 42.1 1.0
CA N:ALA49 4.9 32.7 1.0
CD2 a:TYR228 4.9 44.1 1.0
NE N:ARG45 4.9 36.3 1.0
CB a:TYR228 4.9 48.0 1.0
OG1 N:THR20 5.0 42.0 1.0

Chlorine binding site 3 out of 4 in 5m2b

Go back to Chlorine Binding Sites List in 5m2b
Chlorine binding site 3 out of 4 in the Yeast 20S Proteasome with Human BETA5I (1-138) and Human BETA6 (97- 111; 118-133) in Complex with Thiazole Based Inhibitor RO19


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Yeast 20S Proteasome with Human BETA5I (1-138) and Human BETA6 (97- 111; 118-133) in Complex with Thiazole Based Inhibitor RO19 within 5.0Å range:
probe atom residue distance (Å) B Occ
U:Cl301

b:30.0
occ:1.00
 OH V:TYR69 2.9 44.0 1.0
NH1 U:ARG111 3.0 43.5 1.0
OD1 U:ASN114 3.2 41.4 1.0
CE2 V:TYR69 3.7 44.9 1.0
CZ V:TYR69 3.7 44.8 1.0
CB U:ASN114 3.7 37.4 1.0
CD U:ARG111 3.8 38.0 1.0
CG U:ASN114 3.8 38.9 1.0
CZ U:ARG111 4.1 42.4 1.0
NE U:ARG111 4.4 41.0 1.0
CA U:ARG111 4.9 35.4 1.0
O U:ARG111 4.9 36.7 1.0
CD2 V:TYR69 5.0 44.6 1.0
OD2 O:ASP87 5.0 50.0 1.0
CE1 V:TYR69 5.0 45.7 1.0

Chlorine binding site 4 out of 4 in 5m2b

Go back to Chlorine Binding Sites List in 5m2b
Chlorine binding site 4 out of 4 in the Yeast 20S Proteasome with Human BETA5I (1-138) and Human BETA6 (97- 111; 118-133) in Complex with Thiazole Based Inhibitor RO19


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Yeast 20S Proteasome with Human BETA5I (1-138) and Human BETA6 (97- 111; 118-133) in Complex with Thiazole Based Inhibitor RO19 within 5.0Å range:
probe atom residue distance (Å) B Occ
b:Cl201

b:61.1
occ:1.00
 NH2 b:ARG45 3.2 35.7 1.0
NE2 b:GLN53 3.3 35.2 1.0
NH1 b:ARG45 3.4 37.0 1.0
CG2 b:THR31 3.7 42.6 1.0
CZ b:ARG45 3.7 36.0 1.0
CB b:ALA49 4.0 34.7 1.0
CD b:GLN53 4.4 34.8 1.0
OD1 V:ASP120 4.5 65.0 1.0
CG b:GLN53 4.7 34.0 1.0
O V:THR119 4.7 42.0 1.0
CA b:ALA49 4.8 35.5 1.0
OG1 b:THR20 4.9 38.8 1.0
O b:ASP32 5.0 39.5 1.0

Reference:

H.Cui, R.Baur, C.Le Chapelain, C.Dubiella, W.Heinemeyer, E.M.Huber, M.Groll. Structural Elucidation of A Nonpeptidic Inhibitor Specific For the Human Immunoproteasome. Chembiochem V. 18 523 2017.
ISSN: ESSN 1439-7633
PubMed: 28098422
DOI: 10.1002/CBIC.201700021
Page generated: Fri Jul 26 12:23:40 2024

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