Chlorine in PDB 4ya1: Yeast 20S Proteasome BETA2-H116N Mutant

All present enzymatic activity of Yeast 20S Proteasome BETA2-H116N Mutant:
3.4.25.1;

The structure of Yeast 20S Proteasome BETA2-H116N Mutant, PDB code: 4ya1 was solved by E.M.Huber, 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 (°)	134.860, 302.060, 144.230, 90.00, 112.80, 90.00
R / Rfree (%)	19.8 / 21.8

The structure of Yeast 20S Proteasome BETA2-H116N Mutant also contains other interesting chemical elements:

Magnesium

(Mg)

9 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome BETA2-H116N Mutant (pdb code 4ya1). 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 BETA2-H116N Mutant, PDB code: 4ya1:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Yeast 20S Proteasome BETA2-H116N Mutant


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 BETA2-H116N Mutant within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:30.0 occ:1.00 O C:GLN115 2.6 36.3 1.0 O C:PRO150 2.7 44.5 1.0 N C:PHE127 3.0 37.2 1.0 C C:GLN115 3.3 34.8 1.0 CA C:GLN115 3.4 34.1 1.0 CB C:GLN115 3.5 34.7 1.0 CD2 C:PHE127 3.6 40.1 1.0 CA C:PRO126 3.7 37.7 1.0 C C:PRO150 3.7 43.0 1.0 CB C:PRO126 3.7 38.1 1.0 C C:PRO126 3.8 37.4 1.0 CB C:PHE127 3.8 37.9 1.0 CG2 C:THR119 3.9 37.8 1.0 CA C:PRO150 3.9 43.5 1.0 CA C:PHE127 3.9 37.7 1.0 CG C:GLN115 4.0 36.1 1.0 CB C:TYR118 4.1 36.7 1.0 O C:PHE127 4.2 38.9 1.0 CG C:PHE127 4.2 39.1 1.0 CB C:PRO150 4.5 43.8 1.0 N C:GLN116 4.5 35.6 1.0 C C:PHE127 4.6 38.8 1.0 CE2 C:PHE127 4.7 41.6 1.0 C C:TYR118 4.7 38.4 1.0 N C:GLN115 4.8 33.2 1.0 CA C:TYR118 4.9 37.2 1.0 N C:THR119 4.9 38.6 1.0 NE2 C:GLN115 4.9 39.2 1.0 CD C:GLN115 4.9 38.2 1.0 N C:SER151 4.9 42.8 1.0 CG C:PRO126 4.9 38.4 1.0 O C:TYR118 5.0 40.0 1.0

Chlorine binding site 2 out of 4 in the Yeast 20S Proteasome BETA2-H116N Mutant


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 BETA2-H116N Mutant within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:30.0 occ:1.00 OH H:TYR69 2.8 34.7 1.0 OD1 G:ASN114 3.0 41.4 1.0 NH1 G:ARG111 3.2 40.0 1.0 CE2 H:TYR69 3.6 34.8 1.0 CZ H:TYR69 3.6 34.7 1.0 CB G:ASN114 3.6 33.9 1.0 CG G:ASN114 3.7 35.1 1.0 CD G:ARG111 3.8 38.6 1.0 CZ G:ARG111 4.2 40.0 1.0 NE G:ARG111 4.4 39.8 1.0 CA G:ARG111 4.7 36.0 1.0 O G:ARG111 4.9 36.2 1.0 CE1 H:TYR69 4.9 34.6 1.0 CD2 H:TYR69 4.9 34.6 1.0 ND2 G:ASN114 4.9 34.4 1.0 OD2 A:ASP87 5.0 45.3 1.0

Chlorine binding site 3 out of 4 in the Yeast 20S Proteasome BETA2-H116N Mutant


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 BETA2-H116N Mutant within 5.0Å range: probe atom residue distance (Å) B Occ M:Cl301 b:30.0 occ:1.00 O N:HOH308 3.1 14.7 1.0 NE M:ARG35 3.3 59.3 1.0 CD M:ARG35 3.5 53.6 1.0 CG M:ARG35 3.7 48.9 1.0 O N:HOH313 4.0 30.2 1.0 OH N:TYR135 4.1 38.8 1.0 CZ M:PHE36 4.4 40.7 1.0 CB N:PRO114 4.4 34.2 1.0 CD1 M:TYR30 4.4 37.8 1.0 CZ M:ARG35 4.5 61.3 1.0 CG M:TYR30 4.5 36.6 1.0 CE1 M:TYR30 4.5 38.7 1.0 CD2 M:TYR30 4.7 37.7 1.0 CZ M:TYR30 4.8 38.0 1.0 NH2 M:ARG35 4.8 62.3 1.0 CE2 M:PHE36 4.8 40.3 1.0 CB M:ARG35 4.8 45.0 1.0 CE2 M:TYR30 4.8 38.1 1.0 O N:ILE126 5.0 31.0 1.0

Chlorine binding site 4 out of 4 in the Yeast 20S Proteasome BETA2-H116N Mutant


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 BETA2-H116N Mutant within 5.0Å range: probe atom residue distance (Å) B Occ a:Cl301 b:30.0 occ:1.00 NE a:ARG35 3.3 56.3 1.0 CD a:ARG35 3.6 50.8 1.0 O b:HOH209 3.6 21.5 1.0 CG a:ARG35 3.6 46.3 1.0 CZ a:PHE36 4.0 39.1 1.0 CB b:PRO114 4.1 33.9 1.0 CD1 a:TYR30 4.4 35.6 1.0 OH b:TYR135 4.4 36.7 1.0 CZ a:ARG35 4.4 58.8 1.0 CE2 a:PHE36 4.5 38.5 1.0 CE1 a:TYR30 4.5 35.8 1.0 CG a:TYR30 4.6 35.4 1.0 NH2 a:ARG35 4.7 60.1 1.0 CB a:ARG35 4.8 42.5 1.0 CG b:PRO114 4.8 34.5 1.0 CZ a:TYR30 4.8 35.7 1.0 CD2 a:TYR30 4.9 36.0 1.0 CE1 a:PHE36 4.9 39.2 1.0

E.M.Huber, G.De Bruin, W.Heinemeyer, G.Paniagua Soriano, H.S.Overkleeft, M.Groll. Systematic Analyses of Substrate Preferences of 20S Proteasomes Using Peptidic Epoxyketone Inhibitors. J.Am.Chem.Soc. V. 137 7835 2015.
ISSN: ESSN 1520-5126
PubMed: 26020686
DOI: 10.1021/JACS.5B03688