Chlorine in PDB 4qvm: Ycp BETA5-M45A Mutant in Complex with Bortezomib

All present enzymatic activity of Ycp BETA5-M45A Mutant in Complex with Bortezomib:
3.4.25.1;

The structure of Ycp BETA5-M45A Mutant in Complex with Bortezomib, PDB code: 4qvm was solved by E.M.Huber, W.Heinemeyer, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	136.890, 299.880, 145.900, 90.00, 112.96, 90.00
R / Rfree (%)	18.7 / 21.5

The structure of Ycp BETA5-M45A Mutant in Complex with Bortezomib also contains other interesting chemical elements:

Magnesium

(Mg)

9 atoms

The binding sites of Chlorine atom in the Ycp BETA5-M45A Mutant in Complex with Bortezomib (pdb code 4qvm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Ycp BETA5-M45A Mutant in Complex with Bortezomib, PDB code: 4qvm:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Ycp BETA5-M45A Mutant in Complex with Bortezomib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ycp BETA5-M45A Mutant in Complex with Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:46.0 occ:1.00 OH H:TYR69 2.8 41.3 1.0 NH1 G:ARG111 3.1 43.0 1.0 OD1 G:ASN114 3.3 50.1 1.0 CE2 H:TYR69 3.6 42.5 1.0 CZ H:TYR69 3.6 43.0 1.0 CD G:ARG111 3.7 45.6 1.0 CB G:ASN114 3.8 45.6 1.0 CG G:ASN114 3.9 46.6 1.0 CZ G:ARG111 4.1 44.4 1.0 NE G:ARG111 4.3 45.3 1.0 CA G:ARG111 4.7 46.9 1.0 CD2 H:TYR69 4.9 43.6 1.0 OD2 A:ASP87 4.9 64.0 1.0 CE1 H:TYR69 4.9 43.1 1.0 O G:ARG111 4.9 49.9 1.0

Chlorine binding site 2 out of 4 in the Ycp BETA5-M45A Mutant in Complex with Bortezomib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ycp BETA5-M45A Mutant in Complex with Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ N:Cl203 b:46.1 occ:1.00 NH2 N:ARG45 2.9 45.2 1.0 NE2 N:GLN53 3.1 37.7 1.0 NH1 N:ARG45 3.4 45.0 1.0 CG2 N:THR31 3.6 48.3 1.0 CZ N:ARG45 3.6 43.8 1.0 OD1 H:ASP120 4.0 75.6 1.0 C25 N:BO2201 4.0 37.6 1.0 CD N:GLN53 4.3 37.0 1.0 CB N:ALA49 4.3 39.5 1.0 O H:THR119 4.4 47.4 1.0 CG N:GLN53 4.5 36.8 1.0 C24 N:BO2201 4.6 37.8 1.0 CB a:TYR228 4.6 46.4 1.0 O N:ASP32 4.7 49.7 1.0 CA N:ALA49 4.9 40.2 1.0 NE N:ARG45 4.9 44.0 1.0 C23 N:BO2201 4.9 38.1 1.0 OG1 N:THR20 5.0 45.8 1.0

Chlorine binding site 3 out of 4 in the Ycp BETA5-M45A Mutant in Complex with Bortezomib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Ycp BETA5-M45A Mutant in Complex with Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:47.8 occ:1.00 NH1 U:ARG111 2.9 50.0 1.0 OH V:TYR69 3.0 50.2 1.0 OD1 U:ASN114 3.3 58.3 1.0 CB U:ASN114 3.7 49.1 1.0 CD U:ARG111 3.7 49.3 1.0 CE2 V:TYR69 3.8 49.5 1.0 CZ V:TYR69 3.8 49.9 1.0 CG U:ASN114 3.8 52.9 1.0 CZ U:ARG111 4.0 50.4 1.0 NE U:ARG111 4.3 51.6 1.0 CA U:ARG111 4.8 48.0 1.0 O U:ARG111 4.8 50.6 1.0 ND2 U:ASN114 5.0 53.6 1.0 OD2 O:ASP87 5.0 68.1 1.0

Chlorine binding site 4 out of 4 in the Ycp BETA5-M45A Mutant in Complex with Bortezomib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Ycp BETA5-M45A Mutant in Complex with Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ b:Cl202 b:46.2 occ:1.00 NE2 b:GLN53 2.9 39.6 1.0 NH2 b:ARG45 3.0 46.7 1.0 NH1 b:ARG45 3.4 47.3 1.0 CZ b:ARG45 3.7 45.9 1.0 CG2 b:THR31 3.7 50.8 1.0 OD1 V:ASP120 3.9 74.3 1.0 CD b:GLN53 4.1 39.3 1.0 C25 b:BO2201 4.2 43.5 1.0 CB b:ALA49 4.2 41.4 1.0 O V:THR119 4.3 44.6 1.0 CG b:GLN53 4.4 40.0 1.0 CB M:TYR228 4.5 50.8 1.0 C24 b:BO2201 4.7 44.7 1.0 CA b:ALA49 4.8 42.0 1.0 O b:ASP32 4.8 53.1 1.0 CD2 M:TYR228 4.9 45.4 1.0 O b:ALA49 5.0 39.1 1.0 NE b:ARG45 5.0 45.0 1.0

E.M.Huber, W.Heinemeyer, M.Groll. Bortezomib-Resistant Mutant Proteasomes: Structural and Biochemical Evaluation with Carfilzomib and Onx 0914. Structure 2015.
ISSN: ISSN 0969-2126
PubMed: 25599643
DOI: 10.1016/J.STR.2014.11.019