Chlorine in PDB 4qwr: Ycp BETA5-C52F Mutant in Complex with Carfilzomib

All present enzymatic activity of Ycp BETA5-C52F Mutant in Complex with Carfilzomib:
3.4.25.1;

The structure of Ycp BETA5-C52F Mutant in Complex with Carfilzomib, PDB code: 4qwr 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 / 2.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	136.000, 300.580, 144.520, 90.00, 113.17, 90.00
R / Rfree (%)	18.1 / 20.9

The structure of Ycp BETA5-C52F Mutant in Complex with Carfilzomib also contains other interesting chemical elements:

Magnesium

(Mg)

8 atoms

The binding sites of Chlorine atom in the Ycp BETA5-C52F Mutant in Complex with Carfilzomib (pdb code 4qwr). 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-C52F Mutant in Complex with Carfilzomib, PDB code: 4qwr:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Ycp BETA5-C52F 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-C52F Mutant in Complex with Carfilzomib within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:37.6 occ:1.00 OH H:TYR69 2.9 42.7 1.0 NH1 G:ARG111 3.0 37.6 1.0 ND2 G:ASN114 3.2 41.6 1.0 CE2 H:TYR69 3.7 41.8 1.0 CZ H:TYR69 3.7 42.9 1.0 CD G:ARG111 3.7 40.2 1.0 CB G:ASN114 3.9 41.9 1.0 CG G:ASN114 4.1 41.8 1.0 CZ G:ARG111 4.1 40.0 1.0 NE G:ARG111 4.3 40.7 1.0 CA G:ARG111 4.8 41.1 1.0 O G:ARG111 4.9 45.2 1.0 CD2 H:TYR69 4.9 41.5 1.0 OD2 A:ASP87 5.0 50.4 1.0 CE1 H:TYR69 5.0 42.9 1.0

Chlorine binding site 2 out of 4 in the Ycp BETA5-C52F 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-C52F Mutant in Complex with Carfilzomib within 5.0Å range: probe atom residue distance (Å) B Occ N:Cl204 b:43.0 occ:1.00 NH2 N:ARG45 2.8 41.3 1.0 NH1 N:ARG45 3.1 40.5 1.0 NE2 N:GLN53 3.2 38.6 1.0 CZ N:ARG45 3.4 39.9 1.0 CG2 N:THR31 3.7 45.9 1.0 C45 N:3BV201 3.9 36.4 1.0 CB N:ALA49 4.1 39.2 1.0 C46 N:3BV201 4.1 38.2 1.0 CD N:GLN53 4.2 36.6 1.0 CG N:GLN53 4.4 36.4 1.0 OD1 H:ASP120 4.6 75.2 1.0 C44 N:3BV201 4.6 37.4 1.0 CA N:ALA49 4.7 38.6 1.0 NE N:ARG45 4.7 38.4 1.0 O H:THR119 4.8 46.6 1.0 CD2 a:TYR228 4.8 50.0 1.0 O N:ASP32 4.9 43.0 1.0 OG1 N:THR20 4.9 42.7 1.0 O N:ALA49 5.0 36.1 1.0 CB a:TYR228 5.0 56.1 1.0

Chlorine binding site 3 out of 4 in the Ycp BETA5-C52F 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-C52F Mutant in Complex with Carfilzomib within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:44.8 occ:1.00 OH V:TYR69 3.0 47.3 1.0 NH1 U:ARG111 3.0 50.1 1.0 ND2 U:ASN114 3.1 52.7 1.0 CB U:ASN114 3.6 47.6 1.0 CD U:ARG111 3.7 46.0 1.0 CE2 V:TYR69 3.8 50.4 1.0 CZ V:TYR69 3.8 50.5 1.0 CG U:ASN114 3.8 50.6 1.0 CZ U:ARG111 4.1 49.5 1.0 NE U:ARG111 4.3 48.5 1.0 CA U:ARG111 4.6 45.2 1.0 O U:ARG111 4.7 45.4 1.0 OD2 O:ASP87 5.0 40.7 1.0 CG U:ARG111 5.0 44.8 1.0

Chlorine binding site 4 out of 4 in the Ycp BETA5-C52F 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-C52F Mutant in Complex with Carfilzomib within 5.0Å range: probe atom residue distance (Å) B Occ b:Cl202 b:45.9 occ:1.00 NH2 b:ARG45 2.9 40.3 1.0 NE2 b:GLN53 3.0 41.5 1.0 NH1 b:ARG45 3.2 40.4 1.0 CZ b:ARG45 3.5 39.4 1.0 CG2 b:THR31 3.7 45.4 1.0 CD b:GLN53 4.1 39.4 1.0 CB b:ALA49 4.2 37.9 1.0 C45 b:3BV201 4.2 40.2 1.0 CG b:GLN53 4.3 38.6 1.0 C46 b:3BV201 4.4 40.0 1.0 OD1 V:ASP120 4.4 65.7 1.0 O V:THR119 4.5 45.4 1.0 CD2 M:TYR228 4.7 50.0 1.0 CB M:TYR228 4.7 56.2 1.0 CA b:ALA49 4.8 38.3 1.0 NE b:ARG45 4.8 38.9 1.0 C44 b:3BV201 4.9 40.3 1.0 O b:ASP32 4.9 43.4 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