Chlorine in PDB 4qw5: Ycp BETA5-M45A Mutant in Complex with Carfilzomib

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

The structure of Ycp BETA5-M45A Mutant in Complex with Carfilzomib, PDB code: 4qw5 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 / 3.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	135.550, 300.110, 145.150, 90.00, 113.00, 90.00
R / Rfree (%)	16.9 / 20.1

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

Magnesium

(Mg)

5 atoms

The binding sites of Chlorine atom in the Ycp BETA5-M45A Mutant in Complex with Carfilzomib (pdb code 4qw5). 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 Carfilzomib, PDB code: 4qw5:
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 Carfilzomib


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 Carfilzomib within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:52.1 occ:1.00 OH H:TYR69 2.9 45.5 1.0 NH1 G:ARG111 3.0 49.2 1.0 ND2 G:ASN114 3.3 49.1 1.0 CD G:ARG111 3.6 47.2 1.0 CZ H:TYR69 3.7 48.8 1.0 CE2 H:TYR69 3.7 48.5 1.0 CB G:ASN114 3.8 50.4 1.0 CZ G:ARG111 4.0 50.1 1.0 CG G:ASN114 4.1 50.2 1.0 NE G:ARG111 4.3 47.9 1.0 CA G:ARG111 4.7 48.2 1.0 O G:ARG111 4.8 48.9 1.0 CG G:ARG111 4.9 46.6 1.0 CE1 H:TYR69 5.0 49.1 1.0

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


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 Carfilzomib within 5.0Å range: probe atom residue distance (Å) B Occ N:Cl203 b:59.1 occ:1.00 NH2 N:ARG45 2.9 52.2 1.0 NE2 N:GLN53 3.2 49.7 1.0 NH1 N:ARG45 3.3 49.9 1.0 CG2 N:THR31 3.6 53.1 1.0 CZ N:ARG45 3.6 49.8 1.0 C45 N:3BV201 4.0 45.9 1.0 CB N:ALA49 4.1 48.8 1.0 C46 N:3BV201 4.2 48.8 1.0 CD N:GLN53 4.3 47.8 1.0 OD1 H:ASP120 4.3 95.6 1.0 CG N:GLN53 4.6 47.2 1.0 O H:THR119 4.6 57.4 1.0 C44 N:3BV201 4.7 47.0 1.0 CA N:ALA49 4.7 49.0 1.0 OG1 N:THR20 4.8 51.4 1.0 CB a:TYR228 4.8 64.1 1.0 NE N:ARG45 4.9 48.6 1.0 CD2 a:TYR228 4.9 61.0 1.0 O N:ASP32 5.0 50.5 1.0

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


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 Carfilzomib within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:55.9 occ:1.00 OH V:TYR69 2.9 49.8 1.0 ND2 U:ASN114 3.1 62.8 1.0 NH1 U:ARG111 3.1 57.5 1.0 CB U:ASN114 3.6 55.5 1.0 CZ V:TYR69 3.7 54.6 1.0 CE2 V:TYR69 3.7 54.7 1.0 CD U:ARG111 3.7 52.5 1.0 CG U:ASN114 3.8 59.7 1.0 CZ U:ARG111 4.2 55.6 1.0 NE U:ARG111 4.4 54.8 1.0 CA U:ARG111 4.7 52.0 1.0 O U:ARG111 4.8 49.0 1.0 OD2 O:ASP87 5.0 66.8 1.0

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


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 Carfilzomib within 5.0Å range: probe atom residue distance (Å) B Occ b:Cl202 b:54.8 occ:1.00 NE2 b:GLN53 2.9 46.2 1.0 NH2 b:ARG45 3.0 47.0 1.0 NH1 b:ARG45 3.4 48.0 1.0 CZ b:ARG45 3.6 46.4 1.0 CG2 b:THR31 3.7 53.2 1.0 CB b:ALA49 4.0 48.8 1.0 CD b:GLN53 4.1 46.5 1.0 OD1 V:ASP120 4.2 75.2 1.0 C45 b:3BV201 4.2 48.1 1.0 O V:THR119 4.4 49.0 1.0 CG b:GLN53 4.4 46.5 1.0 C46 b:3BV201 4.4 48.5 1.0 CB M:TYR228 4.6 62.8 1.0 CA b:ALA49 4.7 49.3 1.0 CD2 M:TYR228 4.8 56.7 1.0 C44 b:3BV201 4.9 48.5 1.0 OG1 b:THR20 4.9 47.5 1.0 NE b:ARG45 5.0 46.2 1.0 O b:ALA49 5.0 49.0 1.0 CG M:TYR228 5.0 60.7 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