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Chlorine in PDB 9frw: Yeast 20S Proteasome with Human BETA1I (1-51)

Enzymatic activity of Yeast 20S Proteasome with Human BETA1I (1-51)

All present enzymatic activity of Yeast 20S Proteasome with Human BETA1I (1-51):
3.4.25.1;

Protein crystallography data

The structure of Yeast 20S Proteasome with Human BETA1I (1-51), PDB code: 9frw was solved by E.Maurits, E.M.Huber, P.M.Decker, X.Wang, W.Heinemeyer, B.I.Florea, M.Groll, H.S.Overkleedt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.85
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 135.43, 301.91, 145.53, 90, 112.83, 90
R / Rfree (%) 18.3 / 22.7

Other elements in 9frw:

The structure of Yeast 20S Proteasome with Human BETA1I (1-51) also contains other interesting chemical elements:

Magnesium (Mg) 9 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Yeast 20S Proteasome with Human BETA1I (1-51) (pdb code 9frw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Yeast 20S Proteasome with Human BETA1I (1-51), PDB code: 9frw:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 9frw

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Chlorine binding site 1 out of 7 in the Yeast 20S Proteasome with Human BETA1I (1-51)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Yeast 20S Proteasome with Human BETA1I (1-51) within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl301

b:57.7
occ:1.00
 OH H:TYR69 2.9 46.9 1.0
NH1 G:ARG111 3.1 53.4 1.0
OD1 G:ASN114 3.4 58.1 1.0
CE2 H:TYR69 3.7 47.7 1.0
CZ H:TYR69 3.7 47.4 1.0
CB G:ASN114 3.8 55.4 1.0
CD G:ARG111 3.8 50.5 1.0
CG G:ASN114 3.9 56.9 1.0
CZ G:ARG111 4.1 52.6 1.0
NE G:ARG111 4.4 52.2 1.0
CA G:ARG111 4.8 50.0 1.0
OD2 A:ASP87 4.9 64.4 1.0
CD2 H:TYR69 4.9 47.9 1.0
O G:ARG111 5.0 49.4 1.0

Chlorine binding site 2 out of 7 in 9frw

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Chlorine binding site 2 out of 7 in the Yeast 20S Proteasome with Human BETA1I (1-51)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Yeast 20S Proteasome with Human BETA1I (1-51) within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl301

b:67.8
occ:1.00
 OH G:TYR99 4.2 50.4 1.0
CE1 H:TYR69 4.2 48.4 1.0
CZ H:TYR69 4.4 47.4 1.0
CE2 G:TYR99 4.6 49.0 1.0
CD1 H:TYR69 4.6 49.2 1.0
OH H:TYR69 4.6 46.9 1.0
CZ G:TYR99 4.8 48.4 1.0
CE2 H:TYR69 4.9 47.7 1.0

Chlorine binding site 3 out of 7 in 9frw

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Chlorine binding site 3 out of 7 in the Yeast 20S Proteasome with Human BETA1I (1-51)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Yeast 20S Proteasome with Human BETA1I (1-51) within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Cl301

b:61.8
occ:1.00
 CG1 J:VAL126 3.8 58.8 1.0
OG I:SER36 3.9 57.9 1.0
O I:LYS38 4.0 65.9 1.0
N J:GLU127 4.1 57.4 1.0
C I:LYS38 4.3 61.2 1.0
O J:GLU127 4.3 61.2 1.0
CA J:VAL126 4.4 55.1 1.0
CB I:LYS38 4.5 62.9 1.0
CB J:VAL126 4.5 54.6 1.0
N I:PHE39 4.5 61.1 1.0
CA I:PHE39 4.6 59.8 1.0
CG2 J:VAL126 4.7 54.9 1.0
CD1 I:PHE39 4.8 52.9 1.0
C J:VAL126 4.8 55.2 1.0
CB I:SER36 4.9 54.9 1.0
CA I:LYS38 5.0 60.7 1.0

Chlorine binding site 4 out of 7 in 9frw

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Chlorine binding site 4 out of 7 in the Yeast 20S Proteasome with Human BETA1I (1-51)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Yeast 20S Proteasome with Human BETA1I (1-51) within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Cl301

b:71.3
occ:1.00
 OH K:TYR90 3.6 55.8 1.0
O L:TYR98 4.3 50.6 1.0
CZ K:TYR90 4.4 53.0 1.0
CE1 K:TYR90 4.4 52.8 1.0
CE2 L:TYR98 4.6 54.3 1.0
CD2 L:TYR98 4.7 54.7 1.0
O L:GLY99 4.7 51.9 1.0
CE2 L:PHE102 4.8 56.7 1.0
CZ2 K:TRP55 5.0 49.7 1.0

Chlorine binding site 5 out of 7 in 9frw

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Chlorine binding site 5 out of 7 in the Yeast 20S Proteasome with Human BETA1I (1-51)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Yeast 20S Proteasome with Human BETA1I (1-51) within 5.0Å range:
probe atom residue distance (Å) B Occ
U:Cl301

b:58.0
occ:1.00
 OH V:TYR69 2.8 52.1 1.0
NH1 U:ARG111 3.0 52.1 1.0
OD1 U:ASN114 3.3 66.0 1.0
CB U:ASN114 3.6 60.0 1.0
CD U:ARG111 3.7 53.7 1.0
CZ V:TYR69 3.7 49.4 1.0
CE2 V:TYR69 3.8 50.2 1.0
CG U:ASN114 3.8 64.0 1.0
CZ U:ARG111 4.1 51.7 1.0
NE U:ARG111 4.3 54.0 1.0
CA U:ARG111 4.7 53.8 1.0
O U:ARG111 4.7 56.1 1.0
ND2 U:ASN114 4.9 63.0 1.0
CE1 V:TYR69 4.9 49.8 1.0
CG U:ARG111 5.0 53.8 1.0

Chlorine binding site 6 out of 7 in 9frw

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Chlorine binding site 6 out of 7 in the Yeast 20S Proteasome with Human BETA1I (1-51)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Yeast 20S Proteasome with Human BETA1I (1-51) within 5.0Å range:
probe atom residue distance (Å) B Occ
U:Cl302

b:58.9
occ:1.00
 N U:CYS65 3.3 58.5 1.0
NZ U:LYS89 3.7 70.4 1.0
CA U:PHE64 3.8 57.4 1.0
C U:PHE64 4.1 56.3 1.0
CB U:CYS65 4.1 61.9 1.0
CA U:CYS65 4.2 59.5 1.0
O U:CYS65 4.2 59.1 1.0
CD1 U:PHE64 4.3 56.5 1.0
CB U:PHE64 4.3 57.1 1.0
CE U:LYS89 4.4 66.2 1.0
SG U:CYS65 4.5 64.3 1.0
C U:CYS65 4.6 59.1 1.0
O U:ILE63 4.7 59.1 1.0
CG U:PHE64 4.7 56.8 1.0
O b:SER68 4.8 68.1 1.0

Chlorine binding site 7 out of 7 in 9frw

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Chlorine binding site 7 out of 7 in the Yeast 20S Proteasome with Human BETA1I (1-51)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Yeast 20S Proteasome with Human BETA1I (1-51) within 5.0Å range:
probe atom residue distance (Å) B Occ
V:Cl301

b:79.1
occ:1.00
 CD1 V:TYR97 4.4 60.1 1.0
CE1 V:TYR97 4.4 61.9 1.0
CG V:TYR97 4.6 58.4 1.0
O V:HOH402 4.6 40.3 1.0
CZ V:TYR97 4.6 61.1 1.0
CD2 V:TYR97 4.8 59.3 1.0
CE2 V:TYR97 4.8 61.6 1.0
CA V:GLY47 4.9 63.9 1.0
N V:GLY47 4.9 63.9 1.0
CA V:GLY128 4.9 57.7 1.0

Reference:

E.Maurits, E.M.Huber, P.M.Decker, X.Wang, W.Heinemeyer, B.I.Florea, M.Groll, H.S.Overkleedt. Structure-Based Design of Peptide Epoxyketones Selectively Targeting the Three Human Immunoproteasome Active Sites To Be Published.
Page generated: Sun Jul 13 16:50:46 2025

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