Chlorine in PDB 4qw3: Ycp BETA5-C63F Mutant in Complex with Bortezomib

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

The structure of Ycp BETA5-C63F Mutant in Complex with Bortezomib, PDB code: 4qw3 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 (°)	138.140, 299.960, 146.570, 90.00, 113.18, 90.00
R / Rfree (%)	18.3 / 21.7

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

Magnesium

(Mg)

5 atoms

The binding sites of Chlorine atom in the Ycp BETA5-C63F Mutant in Complex with Bortezomib (pdb code 4qw3). 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 Bortezomib, PDB code: 4qw3:
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 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-C63F Mutant in Complex with Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:55.0 occ:1.00 OH H:TYR69 2.8 45.4 1.0 NH1 G:ARG111 3.0 48.7 1.0 OD1 G:ASN114 3.3 50.3 1.0 CD G:ARG111 3.5 50.4 1.0 CB G:ASN114 3.7 48.7 1.0 CZ H:TYR69 3.7 44.5 1.0 CE2 H:TYR69 3.7 44.0 1.0 CG G:ASN114 3.8 48.8 1.0 CZ G:ARG111 4.0 49.3 1.0 NE G:ARG111 4.2 50.7 1.0 O G:HOH413 4.5 45.5 1.0 CA G:ARG111 4.6 49.8 1.0 O G:ARG111 4.7 54.0 1.0 CG G:ARG111 4.8 49.4 1.0 CB G:ARG111 5.0 49.2 1.0 CE1 H:TYR69 5.0 44.7 1.0

Chlorine binding site 2 out of 4 in the Ycp BETA5-C63F 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-C63F Mutant in Complex with Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ N:Cl203 b:47.0 occ:1.00 NH2 N:ARG45 3.0 47.1 1.0 NE2 N:GLN53 3.0 42.1 1.0 NH1 N:ARG45 3.4 47.4 1.0 CZ N:ARG45 3.6 46.0 1.0 CG2 N:THR31 3.8 53.1 1.0 C25 N:BO2201 4.1 42.4 1.0 OD1 H:ASP120 4.1 75.1 1.0 CD N:GLN53 4.1 40.5 1.0 CB N:ALA49 4.2 43.7 1.0 O H:THR119 4.4 48.3 1.0 CG N:GLN53 4.4 40.6 1.0 CB a:TYR228 4.6 49.8 1.0 C24 N:BO2201 4.6 41.4 1.0 CA N:ALA49 4.8 44.1 1.0 O N:ASP32 4.9 53.5 1.0 NE N:ARG45 4.9 45.8 1.0 CD2 a:TYR228 4.9 45.4 1.0 C23 N:BO2201 5.0 41.9 1.0

Chlorine binding site 3 out of 4 in the Ycp BETA5-C63F 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-C63F Mutant in Complex with Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:47.0 occ:1.00 OH V:TYR69 2.9 48.7 1.0 NH1 U:ARG111 3.1 53.6 1.0 OD1 U:ASN114 3.2 59.4 1.0 CB U:ASN114 3.6 53.9 1.0 CD U:ARG111 3.7 54.0 1.0 CE2 V:TYR69 3.7 47.9 1.0 CZ V:TYR69 3.7 50.0 1.0 CG U:ASN114 3.7 58.1 1.0 CZ U:ARG111 4.1 54.5 1.0 NE U:ARG111 4.3 56.1 1.0 CA U:ARG111 4.7 52.7 1.0 O U:ARG111 4.7 56.4 1.0 OD2 O:ASP87 4.9 70.5 1.0 ND2 U:ASN114 4.9 58.1 1.0 CG U:ARG111 5.0 52.5 1.0 CD2 V:TYR69 5.0 49.6 1.0

Chlorine binding site 4 out of 4 in the Ycp BETA5-C63F 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-C63F Mutant in Complex with Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ b:Cl202 b:51.3 occ:1.00 NH2 b:ARG45 2.8 44.9 1.0 NE2 b:GLN53 3.1 41.5 1.0 NH1 b:ARG45 3.2 50.2 1.0 CZ b:ARG45 3.4 47.4 1.0 CG2 b:THR31 3.8 53.1 1.0 C25 b:BO2201 3.9 47.7 1.0 CB b:ALA49 4.2 46.3 1.0 CD b:GLN53 4.2 40.2 1.0 OD1 V:ASP120 4.3 70.5 1.0 C24 b:BO2201 4.4 48.1 1.0 CG b:GLN53 4.4 41.3 1.0 O V:THR119 4.6 50.2 1.0 CA b:ALA49 4.7 46.2 1.0 CB M:TYR228 4.7 52.0 1.0 NE b:ARG45 4.8 46.9 1.0 C23 b:BO2201 4.8 48.1 1.0 O b:ASP32 4.8 47.2 1.0 CD2 M:TYR228 5.0 47.5 1.0 O b:ALA49 5.0 45.1 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