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Magnesium in PDB 6hv7: Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 7

Enzymatic activity of Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 7

All present enzymatic activity of Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 7:
3.4.25.1;

Protein crystallography data

The structure of Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 7, PDB code: 6hv7 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 / 3.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 134.070, 302.110, 143.220, 90.00, 112.56, 90.00
R / Rfree (%) 17.4 / 22.9

Other elements in 6hv7:

The structure of Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 7 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 BETA2I (1-53) in Complex with 7 (pdb code 6hv7). 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 BETA2I (1-53) in Complex with 7, PDB code: 6hv7:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in 6hv7

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Magnesium binding site 1 out of 8 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 7


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 BETA2I (1-53) in Complex with 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Mg301

b:78.2
occ:1.00
O G:MET125 2.4 85.3 1.0
OG1 G:THR8 2.5 87.1 1.0
O G:ALA123 3.0 91.2 1.0
O G:ARG122 3.1 84.8 1.0
CG2 G:THR8 3.2 91.8 1.0
O G:TYR119 3.3 79.7 1.0
CB G:THR8 3.4 90.4 1.0
C G:ALA123 3.5 92.9 1.0
C G:MET125 3.5 87.9 1.0
CA G:ALA123 3.6 92.2 1.0
N G:THR8 3.7 94.4 1.0
C G:ARG122 4.0 89.9 1.0
CA G:ARG126 4.1 87.5 1.0
CA G:THR8 4.2 94.6 1.0
N G:ARG126 4.2 85.8 1.0
N G:ALA123 4.3 92.4 1.0
N G:MET125 4.4 89.6 1.0
C G:TYR119 4.5 81.9 1.0
N G:TYR124 4.5 92.6 1.0
CD G:PRO127 4.5 85.5 1.0
CA G:MET125 4.6 92.9 1.0
C G:ILE7 4.7 98.5 1.0
CB G:ALA123 4.8 94.8 1.0
CA G:ILE7 4.9 98.8 1.0
C G:ARG126 4.9 85.9 1.0
C G:TYR124 4.9 91.5 1.0

Magnesium binding site 2 out of 8 in 6hv7

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Magnesium binding site 2 out of 8 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 7


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 BETA2I (1-53) in Complex with 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Mg301

b:0.9
occ:1.00
OXT I:ASP204 2.6 0.4 1.0
O I:SER180 2.8 89.3 1.0
O I:ASP177 3.4 74.9 1.0
O I:ALA174 3.4 90.0 1.0
C I:ASP204 3.4 0.4 1.0
O I:ASP204 3.5 98.7 1.0
C I:SER180 4.0 87.0 1.0
NH2 Y:ARG19 4.2 0.8 1.0
O I:ALA178 4.2 90.5 1.0
C I:ALA174 4.4 95.3 1.0
CA I:GLY181 4.4 92.5 1.0
CA I:ASP175 4.5 97.0 1.0
C I:ASP177 4.5 87.5 1.0
NH1 Y:ARG19 4.6 1.0 1.0
OD1 I:ASP204 4.6 0.6 1.0
N I:GLY181 4.7 87.5 1.0
OD1 I:ASP175 4.7 95.3 1.0
C I:ALA178 4.8 90.7 1.0
CA I:ASP204 4.8 0.3 1.0
CZ Y:ARG19 4.8 0.8 1.0
N I:ASP175 4.9 95.5 1.0
CA I:ALA178 4.9 90.2 1.0
O I:ASP175 5.0 1.0 1.0

Magnesium binding site 3 out of 8 in 6hv7

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Magnesium binding site 3 out of 8 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 7


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 BETA2I (1-53) in Complex with 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
K:Mg302

b:0.8
occ:1.00
O K:ASP168 2.7 88.6 1.0
O W:ASP204 2.8 0.4 1.0
O K:HIS166 3.0 89.4 1.0
C W:ASP204 3.1 0.1 1.0
O K:ALA165 3.1 92.3 1.0
C K:ASP168 3.3 94.5 1.0
CA W:ASP204 3.5 0.9 1.0
CA K:ALA169 3.5 97.1 1.0
OXT W:ASP204 3.6 0.6 1.0
N K:ALA169 3.7 98.4 1.0
C K:HIS166 3.9 93.5 1.0
O K:ARG167 4.1 80.5 1.0
O K:SER171 4.1 78.2 1.0
C K:ALA165 4.2 96.5 1.0
C K:ALA169 4.2 96.9 1.0
C K:ARG167 4.2 92.1 1.0
NE1 W:TRP182 4.2 1.0 1.0
O K:ALA169 4.2 0.3 1.0
CB W:ASP204 4.3 0.0 1.0
N K:ASP168 4.3 91.6 1.0
NH1 K:ARG19 4.4 0.1 1.0
CA K:ASP168 4.5 92.2 1.0
CA K:HIS166 4.5 95.3 1.0
CB K:ALA169 4.7 95.7 1.0
N K:ARG167 4.7 93.5 1.0
N W:ASP204 4.7 0.8 1.0
CD1 W:TRP182 4.8 0.7 1.0
N K:HIS166 4.8 95.2 1.0
CA K:ARG167 4.9 95.5 1.0

Magnesium binding site 4 out of 8 in 6hv7

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Magnesium binding site 4 out of 8 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 7


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 BETA2I (1-53) in Complex with 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
N:Mg201

b:79.4
occ:1.00
O N:ILE163 2.8 90.8 1.0
O N:SER169 3.0 90.2 1.0
O N:ASP166 3.3 84.1 1.0
CD1 a:LEU34 3.3 92.9 1.0
NH1 N:ARG19 3.5 90.3 1.0
C N:ILE163 3.9 86.9 1.0
CG2 N:ILE163 4.1 86.3 1.0
CZ N:ARG19 4.1 86.4 1.0
NH2 N:ARG19 4.2 88.2 1.0
C N:SER169 4.2 82.6 1.0
C N:ASP166 4.3 81.5 1.0
CA N:GLY167 4.4 84.3 1.0
O N:GLY167 4.5 86.8 1.0
CA N:GLY170 4.5 84.2 1.0
CG a:LEU34 4.7 92.1 1.0
CA N:ILE163 4.7 84.8 1.0
N N:GLY167 4.8 82.4 1.0
C N:GLY167 4.8 84.2 1.0
O N:LYS164 4.8 92.7 1.0
N N:GLY170 4.8 82.6 1.0
N N:LYS164 4.9 89.7 1.0
C N:LYS164 5.0 88.8 1.0

Magnesium binding site 5 out of 8 in 6hv7

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Magnesium binding site 5 out of 8 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 7


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 BETA2I (1-53) in Complex with 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
V:Mg302

b:0.0
occ:1.00
OXT L:ASP222 2.0 0.1 1.0
O V:ILE163 2.2 87.3 1.0
O V:ASP166 2.2 88.9 1.0
O V:SER169 2.8 83.8 1.0
C L:ASP222 3.0 1.0 1.0
C V:ASP166 3.2 89.1 1.0
C V:ILE163 3.3 90.0 1.0
O V:TRP164 3.5 83.2 1.0
CA L:ASP222 3.6 0.4 1.0
C V:TRP164 3.8 94.8 1.0
N V:LEU167 3.9 90.9 1.0
O L:ASP222 3.9 0.7 1.0
CA V:LEU167 3.9 90.9 1.0
N V:ASP166 4.0 86.0 1.0
C V:SER169 4.0 87.5 1.0
O V:GLY162 4.1 93.5 1.0
N V:TRP164 4.1 89.3 1.0
NH1 V:ARG19 4.1 96.7 1.0
CA V:ASP166 4.2 87.1 1.0
CA V:TRP164 4.2 91.8 1.0
CA V:ILE163 4.2 92.7 1.0
CB L:ASP222 4.3 0.9 1.0
C V:LEU167 4.4 95.8 1.0
N V:ASN165 4.5 94.0 1.0
O L:ARG221 4.5 89.7 1.0
O V:LEU167 4.5 98.5 1.0
C V:ASN165 4.6 87.4 1.0
CA V:GLY170 4.8 92.5 1.0
N L:ASP222 4.8 1.0 1.0
N V:SER169 4.8 88.6 1.0
N V:GLY170 4.8 89.0 1.0
CA V:SER169 4.9 87.0 1.0
CD2 V:LEU167 4.9 87.6 1.0
CB V:ASP166 5.0 87.6 1.0

Magnesium binding site 6 out of 8 in 6hv7

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Magnesium binding site 6 out of 8 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 7


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 BETA2I (1-53) in Complex with 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
W:Mg301

b:75.5
occ:1.00
OXT W:ASP204 2.8 0.6 1.0
O W:SER180 2.9 0.1 1.0
O W:ALA174 3.2 74.7 1.0
O W:ASP177 3.2 74.8 1.0
O W:ASP204 3.5 0.4 1.0
C W:ASP204 3.5 0.1 1.0
NH2 K:ARG19 3.9 0.7 1.0
C W:SER180 4.1 99.1 1.0
C W:ALA174 4.2 91.3 1.0
CA W:ASP175 4.3 0.6 1.0
O W:ALA178 4.3 91.2 1.0
C W:ASP177 4.4 88.3 1.0
NH1 K:ARG19 4.5 0.1 1.0
CZ K:ARG19 4.6 99.8 1.0
OD1 W:ASP204 4.6 0.2 1.0
CA W:GLY181 4.6 99.2 1.0
OD1 W:ASP175 4.6 0.9 1.0
N W:ASP175 4.7 95.0 1.0
O W:ASP175 4.7 86.8 1.0
C W:ASP175 4.7 97.0 1.0
C W:ALA178 4.8 96.1 1.0
N W:GLY181 4.8 98.0 1.0
CA W:ALA178 4.8 95.8 1.0
CA W:ASP204 4.9 0.9 1.0

Magnesium binding site 7 out of 8 in 6hv7

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Magnesium binding site 7 out of 8 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 7


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 BETA2I (1-53) in Complex with 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
Y:Mg302

b:1.0
occ:1.00
O Y:ASP168 3.0 69.9 1.0
O Y:HIS166 3.0 82.6 1.0
O I:ASP204 3.2 98.7 1.0
CA Y:ALA169 3.3 87.6 1.0
C Y:ASP168 3.3 84.9 1.0
C I:ASP204 3.4 0.4 1.0
N Y:ALA169 3.5 86.7 1.0
O Y:ALA165 3.7 85.3 1.0
O Y:ARG167 3.8 89.9 1.0
OXT I:ASP204 3.8 0.4 1.0
C Y:HIS166 4.0 87.5 1.0
CA I:ASP204 4.0 0.3 1.0
C Y:ARG167 4.0 91.3 1.0
NE1 I:TRP182 4.1 0.6 1.0
C Y:ALA169 4.2 86.2 1.0
CB Y:ALA169 4.3 89.7 1.0
N Y:ASP168 4.3 89.2 1.0
O Y:ALA169 4.3 86.6 1.0
CA Y:ASP168 4.4 86.7 1.0
O I:ALA178 4.5 90.5 1.0
NE I:ARG27 4.6 88.8 1.0
CD1 I:TRP182 4.7 0.6 1.0
N Y:ARG167 4.7 88.2 1.0
CA Y:ARG167 4.8 89.8 1.0
CE2 I:TRP182 4.8 0.1 1.0
O Y:SER171 4.8 92.0 1.0
C Y:ALA165 4.8 86.4 1.0
CA Y:HIS166 4.9 89.7 1.0
NH1 Y:ARG19 4.9 1.0 1.0
CB I:ASP204 4.9 0.8 1.0

Magnesium binding site 8 out of 8 in 6hv7

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Magnesium binding site 8 out of 8 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 7


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 BETA2I (1-53) in Complex with 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
Z:Mg301

b:90.7
occ:1.00
O Z:VAL198 2.8 87.1 1.0
O Z:THR192 2.9 92.6 1.0
O Z:ASP222 3.1 0.2 1.0
O Z:HIS195 3.2 85.7 1.0
NH2 Z:ARG28 3.5 97.8 1.0
NH2 H:ARG19 3.6 94.1 1.0
O Z:ILE196 3.7 89.8 1.0
OD1 Z:ASP222 3.9 94.8 1.0
CG2 Z:THR192 3.9 93.5 1.0
CA Z:ILE196 3.9 89.1 1.0
C Z:THR192 4.0 95.3 1.0
C Z:ILE196 4.0 88.0 1.0
C Z:VAL198 4.0 88.2 1.0
C Z:HIS195 4.1 88.9 1.0
C Z:ASP222 4.2 0.5 1.0
CA Z:THR192 4.4 93.4 1.0
NH1 H:ARG19 4.5 95.0 1.0
CZ H:ARG19 4.5 95.7 1.0
N Z:ILE196 4.5 89.1 1.0
CZ Z:ARG28 4.5 93.6 1.0
NH1 Z:ARG28 4.7 97.6 1.0
OXT Z:ASP222 4.7 0.3 1.0
N Z:VAL198 4.7 84.8 1.0
O Z:LYS220 4.8 0.5 1.0
CG Z:ASP222 4.8 98.3 1.0
CB Z:THR192 4.8 92.8 1.0
CA Z:GLY199 4.8 93.7 1.0
N Z:GLY199 4.9 89.9 1.0
CA Z:VAL198 5.0 86.6 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 02:24:17 2024

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