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Chlorine in PDB 4qwg: Ycp BETA5-A49V Mutant in Complex with Carfilzomib

Protein crystallography data

The structure of Ycp BETA5-A49V Mutant in Complex with Carfilzomib, PDB code: 4qwg 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 / 2.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 136.980, 301.070, 145.940, 90.00, 112.89, 90.00
R / Rfree (%) 21.6 / 24.3

Other elements in 4qwg:

The structure of Ycp BETA5-A49V Mutant in Complex with Carfilzomib also contains other interesting chemical elements:

Magnesium (Mg) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Ycp BETA5-A49V Mutant in Complex with Carfilzomib (pdb code 4qwg). 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-A49V Mutant in Complex with Carfilzomib, PDB code: 4qwg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4qwg

Go back to Chlorine Binding Sites List in 4qwg
Chlorine binding site 1 out of 4 in the Ycp BETA5-A49V 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-A49V Mutant in Complex with Carfilzomib within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl302

b:40.0
occ:1.00
NH1 G:ARG111 2.9 39.8 1.0
OH H:TYR69 3.1 39.9 1.0
ND2 G:ASN114 3.4 40.1 1.0
CD G:ARG111 3.8 40.3 1.0
CB G:ASN114 3.9 41.9 1.0
CE2 H:TYR69 3.9 42.2 1.0
CZ H:TYR69 3.9 42.4 1.0
CZ G:ARG111 4.0 40.5 1.0
CG G:ASN114 4.1 42.0 1.0
NE G:ARG111 4.3 41.3 1.0
CA G:ARG111 4.9 39.2 1.0
O G:ARG111 4.9 36.9 1.0

Chlorine binding site 2 out of 4 in 4qwg

Go back to Chlorine Binding Sites List in 4qwg
Chlorine binding site 2 out of 4 in the Ycp BETA5-A49V 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-A49V Mutant in Complex with Carfilzomib within 5.0Å range:
probe atom residue distance (Å) B Occ
N:Cl203

b:43.6
occ:1.00
NH1 N:ARG45 2.9 39.1 1.0
NH2 N:ARG45 3.0 43.9 1.0
NE2 N:GLN53 3.1 37.3 1.0
CZ N:ARG45 3.4 40.0 1.0
C45 N:3BV201 3.8 33.9 1.0
CG2 N:THR31 3.9 43.6 1.0
CB N:ALA49 4.0 37.4 1.0
C46 N:3BV201 4.0 35.7 1.0
CD N:GLN53 4.2 36.7 1.0
CG N:GLN53 4.3 36.6 1.0
CA N:ALA49 4.5 37.0 1.0
C44 N:3BV201 4.5 35.1 1.0
OD1 H:ASP120 4.7 74.1 1.0
NE N:ARG45 4.7 39.4 1.0
O a:HOH325 4.7 51.3 1.0
O N:ALA49 4.7 35.8 1.0
O H:THR119 4.8 48.4 1.0
O N:ASP32 4.9 35.5 1.0
CD2 a:TYR228 5.0 61.3 1.0

Chlorine binding site 3 out of 4 in 4qwg

Go back to Chlorine Binding Sites List in 4qwg
Chlorine binding site 3 out of 4 in the Ycp BETA5-A49V 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-A49V Mutant in Complex with Carfilzomib within 5.0Å range:
probe atom residue distance (Å) B Occ
U:Cl301

b:39.6
occ:1.00
ND2 U:ASN114 3.1 37.5 1.0
OH V:TYR69 3.1 38.1 1.0
NH1 U:ARG111 3.2 45.0 1.0
CB U:ASN114 3.8 38.8 1.0
CE2 V:TYR69 3.8 37.5 1.0
CG U:ASN114 3.9 38.8 1.0
CZ V:TYR69 3.9 37.8 1.0
CD U:ARG111 4.0 38.4 1.0
CZ U:ARG111 4.3 42.9 1.0
NE U:ARG111 4.6 41.3 1.0
OD2 O:ASP87 4.8 31.3 1.0
CA U:ARG111 5.0 36.9 1.0

Chlorine binding site 4 out of 4 in 4qwg

Go back to Chlorine Binding Sites List in 4qwg
Chlorine binding site 4 out of 4 in the Ycp BETA5-A49V 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-A49V Mutant in Complex with Carfilzomib within 5.0Å range:
probe atom residue distance (Å) B Occ
b:Cl202

b:47.2
occ:1.00
NE2 b:GLN53 2.8 35.2 1.0
NH2 b:ARG45 3.5 38.0 1.0
NH1 b:ARG45 3.5 37.0 1.0
CG2 b:THR31 3.9 41.1 1.0
CD b:GLN53 3.9 36.2 1.0
CB b:ALA49 4.0 28.3 1.0
CZ b:ARG45 4.0 36.8 1.0
OD1 V:ASP120 4.1 63.7 1.0
O V:THR119 4.2 42.3 1.0
C46 b:3BV201 4.3 36.6 1.0
CG b:GLN53 4.4 36.8 1.0
C45 b:3BV201 4.4 36.1 1.0
CA b:ALA49 4.7 33.9 1.0
CB M:TYR228 4.7 59.2 1.0
O b:ALA49 4.8 36.5 1.0
OG1 b:THR20 4.9 38.8 1.0
OE1 b:GLN53 5.0 35.6 1.0
C44 b:3BV201 5.0 36.6 1.0

Reference:

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
Page generated: Sat Dec 12 11:08:53 2020

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