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Chlorine in PDB 5cgg: Yeast 20S Proteasome BETA5-G48C Mutant in Complex with Alpha- Chloroacetamide 1

Enzymatic activity of Yeast 20S Proteasome BETA5-G48C Mutant in Complex with Alpha- Chloroacetamide 1

All present enzymatic activity of Yeast 20S Proteasome BETA5-G48C Mutant in Complex with Alpha- Chloroacetamide 1:
3.4.25.1;

Protein crystallography data

The structure of Yeast 20S Proteasome BETA5-G48C Mutant in Complex with Alpha- Chloroacetamide 1, PDB code: 5cgg was solved by C.Dubiella, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.00 / 2.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 134.440, 300.470, 144.740, 90.00, 113.00, 90.00
R / Rfree (%) 20.4 / 23.1

Other elements in 5cgg:

The structure of Yeast 20S Proteasome BETA5-G48C Mutant in Complex with Alpha- Chloroacetamide 1 also contains other interesting chemical elements:

Magnesium (Mg) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Yeast 20S Proteasome BETA5-G48C Mutant in Complex with Alpha- Chloroacetamide 1 (pdb code 5cgg). 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 BETA5-G48C Mutant in Complex with Alpha- Chloroacetamide 1, PDB code: 5cgg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5cgg

Go back to Chlorine Binding Sites List in 5cgg
Chlorine binding site 1 out of 4 in the Yeast 20S Proteasome BETA5-G48C Mutant in Complex with Alpha- Chloroacetamide 1


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 BETA5-G48C Mutant in Complex with Alpha- Chloroacetamide 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl302

b:42.9
occ:1.00
 OH H:TYR69 3.0 43.4 1.0
NH1 G:ARG111 3.0 37.9 1.0
ND2 G:ASN114 3.2 38.0 1.0
CD G:ARG111 3.7 37.4 1.0
CB G:ASN114 3.7 39.1 1.0
CE2 H:TYR69 3.8 42.7 1.0
CZ H:TYR69 3.8 42.3 1.0
CG G:ASN114 3.9 38.1 1.0
CZ G:ARG111 4.1 38.8 1.0
NE G:ARG111 4.3 38.5 1.0
CA G:ARG111 4.7 36.8 1.0
O G:ARG111 4.8 40.3 1.0

Chlorine binding site 2 out of 4 in 5cgg

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Chlorine binding site 2 out of 4 in the Yeast 20S Proteasome BETA5-G48C Mutant in Complex with Alpha- Chloroacetamide 1


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 BETA5-G48C Mutant in Complex with Alpha- Chloroacetamide 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl303

b:30.0
occ:1.00
 N G:CYS65 3.4 44.0 1.0
CA G:PHE64 3.8 41.5 1.0
NZ G:LYS89 3.8 44.1 1.0
CD1 G:PHE64 4.0 42.1 1.0
C G:PHE64 4.1 42.7 1.0
CB G:PHE64 4.1 41.1 1.0
CA G:CYS65 4.4 44.5 1.0
O G:ILE63 4.5 41.6 1.0
CE G:LYS89 4.5 42.1 1.0
CB G:CYS65 4.5 46.7 1.0
CG G:PHE64 4.5 41.7 1.0
O G:CYS65 4.6 50.7 1.0
O N:SER68 4.7 57.3 1.0
C G:CYS65 4.9 45.4 1.0
N G:PHE64 4.9 42.6 1.0
SG G:CYS65 4.9 48.7 1.0
CE1 G:PHE64 5.0 42.9 1.0

Chlorine binding site 3 out of 4 in 5cgg

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Chlorine binding site 3 out of 4 in the Yeast 20S Proteasome BETA5-G48C Mutant in Complex with Alpha- Chloroacetamide 1


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 BETA5-G48C Mutant in Complex with Alpha- Chloroacetamide 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
N:Cl202

b:30.0
occ:1.00
 CB N:THR1 3.6 37.1 1.0
N N:THR1 3.7 37.2 1.0
N N:GLY47 3.7 36.3 1.0
N N:SER129 3.7 35.8 1.0
OG1 N:THR1 3.8 39.0 1.0
CA N:GLY128 4.1 35.9 1.0
CA N:THR1 4.2 36.9 1.0
OG N:SER129 4.3 37.2 1.0
CB N:SER46 4.3 35.3 1.0
CA N:GLY47 4.3 36.6 1.0
CB N:SER129 4.4 36.8 1.0
C N:GLY128 4.4 36.2 1.0
O N:THR1 4.6 37.8 1.0
C N:SER46 4.6 35.2 1.0
CA N:SER129 4.7 36.2 1.0
CA N:SER46 4.7 35.8 1.0
OG N:SER46 4.8 34.2 1.0
CG2 N:THR1 4.9 36.0 1.0
C N:THR1 4.9 36.6 1.0
O N:GLY47 4.9 42.9 1.0

Chlorine binding site 4 out of 4 in 5cgg

Go back to Chlorine Binding Sites List in 5cgg
Chlorine binding site 4 out of 4 in the Yeast 20S Proteasome BETA5-G48C Mutant in Complex with Alpha- Chloroacetamide 1


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 BETA5-G48C Mutant in Complex with Alpha- Chloroacetamide 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
U:Cl301

b:44.9
occ:1.00
 OH V:TYR69 2.9 48.9 1.0
ND2 U:ASN114 3.0 44.8 1.0
NH1 U:ARG111 3.0 43.5 1.0
CB U:ASN114 3.6 42.2 1.0
CE2 V:TYR69 3.7 49.4 1.0
CZ V:TYR69 3.8 49.7 1.0
CD U:ARG111 3.8 41.0 1.0
CG U:ASN114 3.8 44.4 1.0
CZ U:ARG111 4.1 43.1 1.0
NE U:ARG111 4.4 42.6 1.0
CA U:ARG111 4.7 40.5 1.0
O U:ARG111 4.8 40.4 1.0

Reference:

C.Dubiella, R.Baur, H.Cui, E.M.Huber, M.Groll. Selective Inhibition of the Immunoproteasome By Structure-Based Targeting of A Non-Catalytic Cysteine. Angew.Chem.Int.Ed.Engl. V. 54 15888 2015.
ISSN: ESSN 1521-3773
PubMed: 26563572
DOI: 10.1002/ANIE.201506631
Page generated: Fri Jul 26 06:04:32 2024

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