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Magnesium in PDB 6hub: Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16

Enzymatic activity of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16

All present enzymatic activity of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16:
3.4.25.1;

Protein crystallography data

The structure of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16, PDB code: 6hub was solved by E.M.Huber, 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 (°) 135.160, 299.380, 144.810, 90.00, 113.09, 90.00
R / Rfree (%) 18.4 / 21.2

Other elements in 6hub:

The structure of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16 (pdb code 6hub). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 8 binding sites of Magnesium where determined in the Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16, PDB code: 6hub:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in 6hub

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Magnesium binding site 1 out of 8 in the Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Mg301

b:60.4
occ:1.00
 O G:MET125 2.3 55.9 1.0
OG1 G:THR8 2.6 49.1 1.0
O G:ARG122 2.9 50.3 1.0
O G:TYR119 3.0 44.2 1.0
CG2 G:THR8 3.2 48.8 1.0
O G:ALA123 3.3 56.0 1.0
C G:MET125 3.4 52.4 1.0
CB G:THR8 3.4 48.8 1.0
C G:ALA123 3.7 55.1 1.0
O G:HOH419 3.8 51.7 1.0
CA G:ALA123 3.8 52.9 1.0
C G:ARG122 3.9 52.1 1.0
N G:THR8 4.0 52.7 1.0
CA G:ARG126 4.1 46.7 1.0
C G:TYR119 4.2 44.8 1.0
N G:ARG126 4.2 48.4 1.0
N G:ALA123 4.3 52.4 1.0
N G:MET125 4.3 54.6 1.0
CA G:THR8 4.3 50.5 1.0
CD G:PRO127 4.4 43.9 1.0
CA G:MET125 4.5 55.7 1.0
N G:TYR124 4.7 55.8 1.0
C G:ARG126 4.8 45.9 1.0
CA G:TYR119 4.9 43.0 1.0
N G:PRO127 4.9 44.1 1.0
C G:TYR124 5.0 54.4 1.0

Magnesium binding site 2 out of 8 in 6hub

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Magnesium binding site 2 out of 8 in the Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16 within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Mg301

b:64.9
occ:1.00
 O I:ASP177 2.7 48.2 1.0
O I:SER180 2.8 55.3 1.0
O I:ALA174 2.8 51.1 1.0
OXT I:ASP204 3.6 76.3 1.0
C I:ALA174 3.8 53.2 1.0
CA I:ASP175 3.8 55.4 1.0
C I:ASP177 3.9 49.9 1.0
C I:SER180 4.0 53.8 1.0
N I:ASP175 4.2 53.8 1.0
C I:ASP175 4.2 55.7 1.0
O I:ASP175 4.3 57.8 1.0
OD1 I:ASP175 4.4 57.6 1.0
C I:ASP204 4.5 68.9 1.0
N I:ASP177 4.5 51.7 1.0
O I:ASP204 4.5 67.7 1.0
O I:ALA178 4.6 52.7 1.0
NH2 Y:ARG19 4.6 71.9 1.0
CA I:ALA178 4.7 50.6 1.0
N I:ALA178 4.7 49.4 1.0
CA I:GLY181 4.8 56.1 1.0
C I:ALA178 4.8 50.7 1.0
CA I:ASP177 4.8 51.0 1.0
N I:GLY181 4.8 53.9 1.0
N I:SER180 4.8 50.4 1.0
NH1 Y:ARG19 4.9 71.2 1.0
CA I:SER180 4.9 52.0 1.0
CA I:ALA174 5.0 51.2 1.0

Magnesium binding site 3 out of 8 in 6hub

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Magnesium binding site 3 out of 8 in the Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16 within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Mg302

b:82.3
occ:1.00
 O Y:ASP168 2.6 51.4 1.0
O I:ASP204 2.7 67.7 1.0
O Y:HIS166 2.8 50.0 1.0
O Y:ALA165 3.1 48.1 1.0
C Y:ASP168 3.2 51.9 1.0
C I:ASP204 3.3 68.9 1.0
CA Y:ALA169 3.5 53.3 1.0
C Y:HIS166 3.6 51.0 1.0
N Y:ALA169 3.6 53.7 1.0
CA I:ASP204 3.7 67.2 1.0
OXT I:ASP204 4.0 76.3 1.0
C Y:ARG167 4.0 53.2 1.0
O Y:ARG167 4.1 51.6 1.0
N Y:ASP168 4.1 52.5 1.0
C Y:ALA165 4.1 50.4 1.0
O Y:SER171 4.2 50.6 1.0
C Y:ALA169 4.2 52.4 1.0
NE1 I:TRP182 4.3 62.1 1.0
CA Y:ASP168 4.3 51.6 1.0
O Y:ALA169 4.3 53.9 1.0
N Y:ARG167 4.4 50.4 1.0
CA Y:HIS166 4.4 52.7 1.0
CB I:ASP204 4.5 67.5 1.0
CA Y:ARG167 4.6 52.6 1.0
CB Y:ALA169 4.6 54.2 1.0
NH1 Y:ARG19 4.7 71.2 1.0
N Y:HIS166 4.7 51.9 1.0
N I:ASP204 4.9 64.0 1.0
CD1 I:TRP182 5.0 60.9 1.0

Magnesium binding site 4 out of 8 in 6hub

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Magnesium binding site 4 out of 8 in the Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16 within 5.0Å range:
probe atom residue distance (Å) B Occ
K:Mg302

b:68.8
occ:1.00
 O K:ALA165 2.3 51.3 1.0
O K:ASP168 2.3 47.3 1.0
O W:ASP204 2.4 71.6 1.0
C W:ASP204 3.1 67.6 1.0
O K:HIS166 3.2 45.4 1.0
C K:ASP168 3.3 48.8 1.0
O K:SER171 3.3 51.8 1.0
CA W:ASP204 3.4 63.0 1.0
C K:ALA165 3.4 50.7 1.0
C K:HIS166 3.7 48.4 1.0
CA K:ALA169 3.8 52.1 1.0
CB W:ASP204 3.9 62.5 1.0
N K:ALA169 3.9 51.1 1.0
OXT W:ASP204 4.0 72.7 1.0
CA K:HIS166 4.1 50.1 1.0
C K:ALA169 4.2 51.6 1.0
O K:ALA169 4.2 49.3 1.0
N K:HIS166 4.2 49.9 1.0
N K:ASP168 4.2 49.5 1.0
NH1 K:ARG19 4.3 63.5 1.0
CA K:ASP168 4.4 48.7 1.0
C K:ARG167 4.4 51.3 1.0
N K:ARG167 4.4 47.8 1.0
C K:SER171 4.5 51.6 1.0
CA K:ALA165 4.5 49.6 1.0
O K:ALA164 4.6 48.3 1.0
O K:ARG167 4.6 54.4 1.0
N W:ASP204 4.8 60.0 1.0
CA K:ARG167 4.9 50.4 1.0
N K:SER171 4.9 49.4 1.0
NE1 W:TRP182 4.9 55.0 1.0

Magnesium binding site 5 out of 8 in 6hub

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Magnesium binding site 5 out of 8 in the Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16 within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Mg301

b:65.4
occ:1.00
 OXT L:ASP222 2.2 72.6 1.0
O V:ILE163 2.3 50.0 1.0
O V:ASP166 2.3 48.5 1.0
C L:ASP222 3.0 70.4 1.0
C V:ASP166 3.1 51.3 1.0
O V:PHE164 3.2 58.2 1.0
O V:SER169 3.3 53.2 1.0
C V:ILE163 3.4 53.1 1.0
CA L:ASP222 3.5 66.2 1.0
C V:PHE164 3.5 57.6 1.0
N V:LEU167 3.7 51.6 1.0
CA V:LEU167 3.7 51.5 1.0
O L:ASP222 3.8 68.7 1.0
N V:ASP166 3.9 50.9 1.0
CA V:PHE164 3.9 57.6 1.0
N V:PHE164 4.1 54.5 1.0
CA V:ASP166 4.1 51.6 1.0
CB L:ASP222 4.2 65.9 1.0
N V:ASN165 4.2 56.6 1.0
O V:GLY162 4.3 54.4 1.0
C V:ASN165 4.3 52.7 1.0
CD2 V:LEU167 4.4 50.6 1.0
C V:LEU167 4.4 51.3 1.0
O L:ARG221 4.5 59.0 1.0
NH1 V:ARG19 4.5 61.2 1.0
C V:SER169 4.5 51.9 1.0
CA V:ILE163 4.6 52.7 1.0
O V:LEU167 4.6 51.2 1.0
CA V:ASN165 4.7 54.8 1.0
N L:ASP222 4.8 63.6 1.0
CB V:LEU167 4.9 50.0 1.0
CD1 L:ILE35 4.9 50.8 1.0
O V:ASN165 4.9 51.0 1.0

Magnesium binding site 6 out of 8 in 6hub

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Magnesium binding site 6 out of 8 in the Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16 within 5.0Å range:
probe atom residue distance (Å) B Occ
N:Mg201

b:40.7
occ:1.00
 O N:ILE163 2.6 46.1 1.0
O N:SER169 2.7 48.1 1.0
O N:ASP166 3.1 44.1 1.0
CD1 a:LEU34 3.6 60.3 1.0
NH1 N:ARG19 3.6 48.6 1.0
C N:ILE163 3.7 44.8 1.0
C N:SER169 3.9 45.5 1.0
CG2 N:ILE163 3.9 44.6 1.0
C N:ASP166 4.1 42.8 1.0
CZ N:ARG19 4.2 48.1 1.0
CA N:GLY170 4.3 48.5 1.0
CA N:GLY167 4.3 42.0 1.0
NH2 N:ARG19 4.4 50.2 1.0
CA N:ILE163 4.4 43.5 1.0
O N:GLY167 4.5 40.5 1.0
N N:GLY170 4.5 46.6 1.0
N N:GLY167 4.6 42.2 1.0
C N:GLY167 4.7 41.1 1.0
N N:LYS164 4.7 46.2 1.0
CB N:ILE163 4.8 43.1 1.0
O N:LYS164 4.8 51.7 1.0
CG a:LEU34 4.8 59.7 1.0
C N:LYS164 4.9 48.5 1.0
CA N:LYS164 4.9 48.3 1.0
CA N:SER169 5.0 43.0 1.0

Magnesium binding site 7 out of 8 in 6hub

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Magnesium binding site 7 out of 8 in the Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16 within 5.0Å range:
probe atom residue distance (Å) B Occ
W:Mg301

b:81.5
occ:1.00
 O W:SER180 2.9 55.3 1.0
O W:ALA174 2.9 47.0 1.0
O W:ASP177 3.0 49.0 1.0
OXT W:ASP204 3.4 72.7 1.0
CA W:ASP175 3.8 56.2 1.0
C W:ALA174 3.8 50.2 1.0
C W:SER180 4.0 54.5 1.0
C W:ASP177 4.1 49.3 1.0
N W:ASP175 4.2 53.4 1.0
OD1 W:ASP175 4.2 59.4 1.0
C W:ASP175 4.3 56.8 1.0
C W:ASP204 4.3 67.6 1.0
O W:ASP175 4.3 59.7 1.0
O W:ASP204 4.4 71.6 1.0
NH2 K:ARG19 4.6 65.0 1.0
CA W:GLY181 4.7 55.4 1.0
N W:ASP177 4.8 52.2 1.0
N W:GLY181 4.8 54.5 1.0
O W:ALA178 4.8 53.4 1.0
NH1 K:ARG19 4.9 63.5 1.0
CB W:ASP175 4.9 58.6 1.0
CA W:ALA178 5.0 49.4 1.0

Magnesium binding site 8 out of 8 in 6hub

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Magnesium binding site 8 out of 8 in the Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 16 within 5.0Å range:
probe atom residue distance (Å) B Occ
Z:Mg301

b:64.7
occ:1.00
 O Z:VAL198 2.7 48.9 1.0
O Z:THR192 2.7 54.3 1.0
O Z:HIS195 2.9 44.7 1.0
O Z:ASP222 3.4 70.1 1.0
O Z:ILE196 3.8 52.9 1.0
C Z:THR192 3.8 56.1 1.0
C Z:VAL198 3.9 50.0 1.0
NH2 Z:ARG28 3.9 54.9 1.0
C Z:HIS195 3.9 45.6 1.0
CA Z:ILE196 3.9 45.9 1.0
C Z:ILE196 4.1 47.8 1.0
CG2 Z:THR192 4.1 58.4 1.0
NH2 H:ARG19 4.1 69.0 1.0
CA Z:THR192 4.3 56.1 1.0
N Z:ILE196 4.4 44.6 1.0
OD1 Z:ASP222 4.4 63.9 1.0
CE Z:LYS220 4.5 66.4 1.0
C Z:ASP222 4.5 70.1 1.0
N Z:VAL198 4.5 47.3 1.0
NH1 H:ARG19 4.6 70.2 1.0
CZ H:ARG19 4.7 66.2 1.0
CA Z:VAL198 4.8 49.0 1.0
NZ Z:LYS220 4.8 67.3 1.0
N Z:GLY199 4.8 51.3 1.0
O Z:LYS220 4.8 63.6 1.0
CA Z:GLY199 4.8 53.4 1.0
CB Z:THR192 4.9 56.2 1.0
CZ Z:ARG28 4.9 53.0 1.0
OXT Z:ASP222 4.9 71.1 1.0
N Z:GLU193 5.0 56.1 1.0

Reference:

B.T.Xin, E.M.Huber, G.De Bruin, W.Heinemeyer, E.Maurits, C.Espinal, Y.Du, M.Janssens, E.S.Weyburne, A.F.Kisselev, B.I.Florea, C.Driessen, G.A.Van Der Marel, M.Groll, H.S.Overkleeft. Structure-Based Design of Inhibitors Selective For Human Proteasome Beta 2C or Beta 2I Subunits. J.Med.Chem. V. 62 1626 2019.
ISSN: ISSN 0022-2623
PubMed: 30657666
DOI: 10.1021/ACS.JMEDCHEM.8B01884
Page generated: Tue Oct 1 02:16:36 2024

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