Chlorine in PDB 4qwu: Ycp BETA5-C52F Mutant in Complex with Bortezomib

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

The structure of Ycp BETA5-C52F Mutant in Complex with Bortezomib, PDB code: 4qwu 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 (°)	135.200, 299.250, 144.850, 90.00, 113.01, 90.00
R / Rfree (%)	18.1 / 21.8

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

Magnesium

(Mg)

7 atoms

The binding sites of Chlorine atom in the Ycp BETA5-C52F Mutant in Complex with Bortezomib (pdb code 4qwu). 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 Bortezomib, PDB code: 4qwu:
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 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-C52F Mutant in Complex with Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:35.8 occ:1.00 NH1 G:ARG111 2.9 34.3 1.0 OH H:TYR69 2.9 37.6 1.0 OD1 G:ASN114 3.4 41.2 1.0 CD G:ARG111 3.6 34.3 1.0 CZ H:TYR69 3.7 37.3 1.0 CE2 H:TYR69 3.7 37.8 1.0 CB G:ASN114 3.8 36.7 1.0 CZ G:ARG111 4.0 34.4 1.0 CG G:ASN114 4.0 38.3 1.0 NE G:ARG111 4.2 34.6 1.0 CA G:ARG111 4.7 35.5 1.0 O G:ARG111 4.8 37.5 1.0 CG G:ARG111 5.0 33.8 1.0 CE1 H:TYR69 5.0 37.2 1.0

Chlorine binding site 2 out of 4 in the Ycp BETA5-C52F 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-C52F Mutant in Complex with Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ N:Cl203 b:38.3 occ:1.00 NH2 N:ARG45 2.9 34.9 1.0 NE2 N:GLN53 3.0 28.3 1.0 NH1 N:ARG45 3.2 34.2 1.0 CZ N:ARG45 3.5 33.9 1.0 CG2 N:THR31 3.7 38.1 1.0 C25 N:BO2201 3.9 30.2 1.0 CB N:ALA49 4.0 31.9 1.0 CD N:GLN53 4.1 28.1 1.0 C24 N:BO2201 4.3 29.5 1.0 CG N:GLN53 4.4 28.8 1.0 OD1 H:ASP120 4.5 60.2 1.0 CA N:ALA49 4.6 33.2 1.0 O H:THR119 4.6 40.7 1.0 C23 N:BO2201 4.7 30.0 1.0 CB a:TYR228 4.8 40.8 1.0 NE N:ARG45 4.8 34.2 1.0 O N:ASP32 4.8 44.4 1.0 O N:ALA49 4.9 35.2 1.0 OG1 N:THR20 4.9 39.8 1.0 CD2 a:TYR228 4.9 36.4 1.0

Chlorine binding site 3 out of 4 in the Ycp BETA5-C52F 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-C52F Mutant in Complex with Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:41.3 occ:1.00 OH V:TYR69 2.8 42.1 1.0 NH1 U:ARG111 3.1 43.1 1.0 OD1 U:ASN114 3.2 50.6 1.0 CE2 V:TYR69 3.6 44.0 1.0 CB U:ASN114 3.6 41.5 1.0 CZ V:TYR69 3.6 44.4 1.0 CG U:ASN114 3.7 45.3 1.0 CD U:ARG111 3.8 41.1 1.0 CZ U:ARG111 4.2 42.7 1.0 NE U:ARG111 4.5 42.3 1.0 CA U:ARG111 4.7 41.3 1.0 OD2 O:ASP87 4.8 52.4 1.0 O U:ARG111 4.8 40.7 1.0 ND2 U:ASN114 4.9 45.5 1.0 CD2 V:TYR69 4.9 44.4 1.0 CE1 V:TYR69 5.0 45.6 1.0

Chlorine binding site 4 out of 4 in the Ycp BETA5-C52F 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-C52F Mutant in Complex with Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ b:Cl202 b:51.5 occ:1.00 NE2 b:GLN53 3.0 33.0 1.0 NH2 b:ARG45 3.1 39.7 1.0 CG2 b:THR31 3.5 42.9 1.0 NH1 b:ARG45 3.6 41.1 1.0 CZ b:ARG45 3.8 39.2 1.0 CB b:ALA49 4.0 35.9 1.0 C25 b:BO2201 4.0 36.7 1.0 OD1 V:ASP120 4.1 62.3 1.0 CD b:GLN53 4.2 32.2 1.0 O V:THR119 4.4 40.0 1.0 CG b:GLN53 4.5 33.2 1.0 C24 b:BO2201 4.6 36.2 1.0 CB M:TYR228 4.6 44.0 1.0 CA b:ALA49 4.7 36.4 1.0 OG1 b:THR20 4.7 38.7 1.0 O b:ASP32 4.9 47.0 1.0 C23 b:BO2201 4.9 36.6 1.0 CB b:THR31 5.0 43.7 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