Chlorine in PDB 4qws: Ycp BETA5-C63F Mutant in Complex with Carfilzomib

All present enzymatic activity of Ycp BETA5-C63F Mutant in Complex with Carfilzomib:
3.4.25.1;

The structure of Ycp BETA5-C63F Mutant in Complex with Carfilzomib, PDB code: 4qws 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 (°)	137.680, 300.990, 145.990, 90.00, 112.96, 90.00
R / Rfree (%)	17.4 / 21.4

The structure of Ycp BETA5-C63F Mutant in Complex with Carfilzomib also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

The binding sites of Chlorine atom in the Ycp BETA5-C63F Mutant in Complex with Carfilzomib (pdb code 4qws). 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-C63F Mutant in Complex with Carfilzomib, PDB code: 4qws:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Ycp BETA5-C63F 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-C63F Mutant in Complex with Carfilzomib within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl301 b:63.5 occ:1.00 OH H:TYR69 2.8 56.5 1.0 NH1 G:ARG111 3.1 52.4 1.0 ND2 G:ASN114 3.2 58.2 1.0 CD G:ARG111 3.6 54.4 1.0 CZ H:TYR69 3.7 55.8 1.0 CE2 H:TYR69 3.7 56.0 1.0 CB G:ASN114 3.9 57.6 1.0 CG G:ASN114 4.0 59.3 1.0 CZ G:ARG111 4.1 54.4 1.0 NE G:ARG111 4.3 54.2 1.0 CA G:ARG111 4.6 55.4 1.0 O G:ARG111 4.9 60.9 1.0 CG G:ARG111 4.9 54.6 1.0 CE1 H:TYR69 4.9 54.1 1.0 CD2 H:TYR69 5.0 57.1 1.0

Chlorine binding site 2 out of 4 in the Ycp BETA5-C63F 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-C63F Mutant in Complex with Carfilzomib within 5.0Å range: probe atom residue distance (Å) B Occ N:Cl203 b:55.0 occ:1.00 NH2 N:ARG45 3.0 56.9 1.0 NE2 N:GLN53 3.1 53.1 1.0 NH1 N:ARG45 3.4 52.9 1.0 CG2 N:THR31 3.6 59.8 1.0 CZ N:ARG45 3.6 52.6 1.0 C45 N:3BV201 4.2 53.7 1.0 OD1 H:ASP120 4.2 91.9 1.0 CD N:GLN53 4.3 51.2 1.0 CB N:ALA49 4.3 55.5 1.0 C46 N:3BV201 4.4 56.8 1.0 CG N:GLN53 4.5 52.2 1.0 O H:THR119 4.6 68.7 1.0 CB a:TYR228 4.7 74.1 1.0 C44 N:3BV201 4.8 54.7 1.0 CA N:ALA49 4.8 56.1 1.0 OG1 N:THR20 4.8 59.9 1.0 CD2 a:TYR228 4.9 69.2 1.0 NE N:ARG45 4.9 49.6 1.0

Chlorine binding site 3 out of 4 in the Ycp BETA5-C63F 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-C63F Mutant in Complex with Carfilzomib within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:59.8 occ:1.00 OH V:TYR69 3.0 56.9 1.0 NH1 U:ARG111 3.0 65.8 1.0 ND2 U:ASN114 3.2 68.5 1.0 CD U:ARG111 3.7 60.9 1.0 CB U:ASN114 3.7 63.4 1.0 CE2 V:TYR69 3.9 62.4 1.0 CZ V:TYR69 3.9 60.2 1.0 CG U:ASN114 4.0 66.0 1.0 CZ U:ARG111 4.1 63.3 1.0 NE U:ARG111 4.3 63.0 1.0 CA U:ARG111 4.7 60.9 1.0 O U:ARG111 4.8 64.9 1.0 CG U:ARG111 5.0 60.9 1.0

Chlorine binding site 4 out of 4 in the Ycp BETA5-C63F 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-C63F Mutant in Complex with Carfilzomib within 5.0Å range: probe atom residue distance (Å) B Occ b:Cl202 b:59.3 occ:1.00 NH2 b:ARG45 3.0 54.7 1.0 NE2 b:GLN53 3.1 55.0 1.0 NH1 b:ARG45 3.2 59.3 1.0 CZ b:ARG45 3.5 55.8 1.0 CG2 b:THR31 3.7 65.4 1.0 C45 b:3BV201 4.0 60.0 1.0 CB b:ALA49 4.1 57.1 1.0 CD b:GLN53 4.2 54.3 1.0 C46 b:3BV201 4.2 59.9 1.0 CG b:GLN53 4.4 54.8 1.0 OD1 V:ASP120 4.4 74.5 1.0 CA b:ALA49 4.6 58.0 1.0 C44 b:3BV201 4.6 59.1 1.0 O V:THR119 4.8 60.9 1.0 NE b:ARG45 4.8 55.1 1.0 OG1 b:THR20 4.9 64.5 1.0 O b:ALA49 4.9 59.4 1.0 CB M:TYR228 4.9 71.9 1.0 CD2 M:TYR228 4.9 66.1 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