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Magnesium in PDB 6hv4: Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914

Enzymatic activity of Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914

All present enzymatic activity of Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914:
3.4.25.1;

Protein crystallography data

The structure of Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914, PDB code: 6hv4 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 / 3.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 134.990, 298.780, 143.440, 90.00, 112.52, 90.00
R / Rfree (%) 18.4 / 21.4

Other elements in 6hv4:

The structure of Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914 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 Onx 0914 (pdb code 6hv4). 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 Onx 0914, PDB code: 6hv4:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in 6hv4

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Magnesium binding site 1 out of 8 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914


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 Onx 0914 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Mg301

b:59.4
occ:1.00
 O G:MET125 2.2 61.9 1.0
OG1 G:THR8 2.5 62.1 1.0
O G:ARG122 2.7 58.3 1.0
O G:TYR119 2.8 54.9 1.0
O G:ALA123 3.2 66.7 1.0
CG2 G:THR8 3.2 61.5 1.0
C G:MET125 3.4 63.0 1.0
CB G:THR8 3.4 61.1 1.0
C G:ALA123 3.6 65.0 1.0
CA G:ALA123 3.7 63.5 1.0
C G:ARG122 3.7 58.7 1.0
C G:TYR119 4.0 56.2 1.0
N G:THR8 4.1 62.8 1.0
CA G:ARG126 4.1 60.2 1.0
N G:ARG126 4.2 61.0 1.0
N G:ALA123 4.2 60.0 1.0
N G:MET125 4.2 63.2 1.0
CA G:THR8 4.4 62.7 1.0
CA G:MET125 4.4 65.5 1.0
CD G:PRO127 4.4 58.2 1.0
N G:TYR124 4.6 66.6 1.0
CA G:TYR119 4.7 54.4 1.0
C G:ARG126 4.8 59.8 1.0
N G:PRO127 4.9 58.8 1.0
C G:TYR124 4.9 62.2 1.0
N G:THR120 5.0 56.7 1.0

Magnesium binding site 2 out of 8 in 6hv4

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Magnesium binding site 2 out of 8 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914


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 Onx 0914 within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Mg301

b:78.9
occ:1.00
 O I:ASP177 2.8 53.8 1.0
O I:ALA174 2.8 58.9 1.0
O I:SER180 2.9 61.9 1.0
OXT I:ASP204 3.4 91.5 1.0
C I:ALA174 3.8 62.8 1.0
C I:ASP177 3.9 57.2 1.0
CA I:ASP175 3.9 64.9 1.0
C I:SER180 4.0 60.9 1.0
O I:ASP204 4.1 81.7 1.0
C I:ASP204 4.2 79.7 1.0
N I:ASP175 4.3 64.4 1.0
C I:ASP175 4.3 64.3 1.0
O I:ASP175 4.4 64.5 1.0
O I:ALA178 4.4 60.6 1.0
OD1 I:ASP175 4.6 68.8 1.0
NH2 Y:ARG19 4.6 77.3 1.0
N I:ASP177 4.6 59.3 1.0
NH1 Y:ARG19 4.7 76.5 1.0
CA I:ALA178 4.7 58.4 1.0
C I:ALA178 4.7 58.4 1.0
CA I:GLY181 4.7 62.1 1.0
N I:ALA178 4.7 55.7 1.0
N I:GLY181 4.8 59.9 1.0
CA I:ASP177 4.9 58.7 1.0
N I:SER180 4.9 56.9 1.0
CA I:ALA174 5.0 60.2 1.0

Magnesium binding site 3 out of 8 in 6hv4

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Magnesium binding site 3 out of 8 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914


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 Onx 0914 within 5.0Å range:
probe atom residue distance (Å) B Occ
K:Mg302

b:67.7
occ:1.00
 O K:ASP168 2.2 55.5 1.0
O W:ASP204 2.5 81.2 1.0
O K:ALA165 2.6 62.8 1.0
C K:ASP168 3.1 59.3 1.0
O K:SER171 3.1 61.3 1.0
C W:ASP204 3.1 80.5 1.0
O K:HIS166 3.4 59.5 1.0
CA K:ALA169 3.5 60.6 1.0
CA W:ASP204 3.5 74.4 1.0
N K:ALA169 3.6 61.3 1.0
C K:ALA165 3.7 62.4 1.0
O K:ALA169 3.8 62.2 1.0
C K:ALA169 3.8 61.0 1.0
CB W:ASP204 3.9 72.8 1.0
C K:HIS166 4.0 60.8 1.0
OXT W:ASP204 4.0 87.6 1.0
NH1 K:ARG19 4.2 71.7 1.0
N K:ASP168 4.3 60.1 1.0
CA K:ASP168 4.3 59.5 1.0
C K:SER171 4.3 60.4 1.0
C K:ARG167 4.5 61.9 1.0
CA K:HIS166 4.5 62.3 1.0
N K:HIS166 4.5 61.6 1.0
N K:SER171 4.7 59.5 1.0
O K:ARG167 4.7 61.2 1.0
N K:TYR170 4.7 59.3 1.0
CA K:ALA165 4.7 61.2 1.0
N K:ARG167 4.7 59.9 1.0
O K:ALA164 4.8 60.3 1.0
CB K:ALA169 4.8 59.8 1.0
N W:ASP204 4.9 71.5 1.0
CZ K:ARG19 5.0 70.5 1.0

Magnesium binding site 4 out of 8 in 6hv4

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Magnesium binding site 4 out of 8 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914


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 Onx 0914 within 5.0Å range:
probe atom residue distance (Å) B Occ
N:Mg202

b:53.5
occ:1.00
 O N:SER169 2.5 55.6 1.0
O N:ILE163 2.6 59.5 1.0
O N:ASP166 2.8 55.0 1.0
NH1 N:ARG19 3.5 62.2 1.0
CD1 a:LEU34 3.6 62.8 1.0
C N:SER169 3.7 56.6 1.0
C N:ILE163 3.7 59.1 1.0
C N:ASP166 3.9 56.0 1.0
CG2 N:ILE163 4.0 60.0 1.0
CA N:GLY167 4.1 57.5 1.0
CZ N:ARG19 4.2 61.4 1.0
CA N:GLY170 4.3 59.7 1.0
CA N:ILE163 4.4 58.5 1.0
O N:GLY167 4.4 60.3 1.0
N N:GLY167 4.4 55.7 1.0
N N:GLY170 4.5 57.2 1.0
C N:GLY167 4.5 57.2 1.0
NH2 N:ARG19 4.5 63.1 1.0
N N:LYS164 4.7 59.2 1.0
N N:SER169 4.8 56.4 1.0
CA N:SER169 4.8 55.5 1.0
CB N:ILE163 4.8 59.3 1.0
CG a:LEU34 4.8 61.9 1.0
O N:LYS164 5.0 58.5 1.0
C N:LYS164 5.0 60.2 1.0

Magnesium binding site 5 out of 8 in 6hv4

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Magnesium binding site 5 out of 8 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914


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 Onx 0914 within 5.0Å range:
probe atom residue distance (Å) B Occ
V:Mg302

b:89.0
occ:1.00
 OXT L:ASP222 2.2 80.8 1.0
O V:ILE163 2.3 58.5 1.0
O V:ASP166 2.3 56.1 1.0
C L:ASP222 3.0 76.3 1.0
C V:ASP166 3.1 60.8 1.0
O V:SER169 3.1 58.3 1.0
O V:TRP164 3.3 67.7 1.0
C V:ILE163 3.4 62.9 1.0
CA L:ASP222 3.6 75.6 1.0
C V:TRP164 3.6 66.5 1.0
N V:ASP166 3.8 60.9 1.0
O L:ASP222 3.8 80.8 1.0
N V:LEU167 3.8 61.2 1.0
CA V:LEU167 3.9 60.6 1.0
CA V:ASP166 4.0 60.6 1.0
CA V:TRP164 4.1 65.3 1.0
N V:TRP164 4.1 63.7 1.0
O V:GLY162 4.2 64.4 1.0
NH1 V:ARG19 4.2 72.0 1.0
N V:ASN165 4.3 65.0 1.0
C V:SER169 4.3 61.0 1.0
CB L:ASP222 4.4 72.8 1.0
O L:ARG221 4.4 64.9 1.0
C V:ASN165 4.4 63.0 1.0
CA V:ILE163 4.5 63.6 1.0
C V:LEU167 4.6 60.1 1.0
CD2 V:LEU167 4.6 60.4 1.0
N L:ASP222 4.8 73.7 1.0
CA V:ASN165 4.8 64.5 1.0
CD1 L:ILE35 4.8 68.7 1.0
O V:LEU167 4.8 58.8 1.0
CB V:ASP166 5.0 60.0 1.0

Magnesium binding site 6 out of 8 in 6hv4

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Magnesium binding site 6 out of 8 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914


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 Onx 0914 within 5.0Å range:
probe atom residue distance (Å) B Occ
W:Mg301

b:83.8
occ:1.00
 O W:ASP177 2.5 60.9 1.0
O W:SER180 3.0 62.8 1.0
O W:ALA174 3.0 56.5 1.0
OXT W:ASP204 3.4 87.6 1.0
C W:ASP177 3.7 60.0 1.0
O W:ASP204 4.0 81.2 1.0
C W:ALA174 4.0 62.5 1.0
C W:SER180 4.1 63.3 1.0
C W:ASP204 4.1 80.5 1.0
O W:ALA178 4.2 61.5 1.0
CA W:ASP175 4.2 67.0 1.0
NH1 K:ARG19 4.3 71.7 1.0
CA W:ALA178 4.3 59.8 1.0
C W:ALA178 4.4 58.5 1.0
O W:ASP175 4.4 72.1 1.0
NH2 K:ARG19 4.4 76.4 1.0
N W:ALA178 4.4 58.1 1.0
C W:ASP175 4.4 66.4 1.0
N W:ASP177 4.5 61.5 1.0
N W:ASP175 4.6 64.8 1.0
CA W:ASP177 4.7 61.3 1.0
CZ K:ARG19 4.8 70.5 1.0
N W:SER180 4.8 58.8 1.0
CA W:GLY181 5.0 62.4 1.0
N W:GLY181 5.0 62.4 1.0
OD1 W:ASP175 5.0 78.7 1.0

Magnesium binding site 7 out of 8 in 6hv4

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Magnesium binding site 7 out of 8 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914


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 Onx 0914 within 5.0Å range:
probe atom residue distance (Å) B Occ
Y:Mg302

b:69.3
occ:1.00
 O Y:ASP168 2.3 54.5 1.0
O I:ASP204 2.5 81.7 1.0
O Y:ALA165 2.7 55.3 1.0
C I:ASP204 3.1 79.7 1.0
O Y:SER171 3.1 70.2 1.0
C Y:ASP168 3.2 58.2 1.0
CA Y:ALA169 3.4 58.2 1.0
O Y:HIS166 3.5 57.6 1.0
CA I:ASP204 3.5 74.4 1.0
N Y:ALA169 3.6 59.9 1.0
O Y:ALA169 3.7 63.3 1.0
C Y:ALA169 3.7 57.7 1.0
C Y:ALA165 3.8 58.1 1.0
CB I:ASP204 3.9 74.0 1.0
OXT I:ASP204 4.0 91.5 1.0
NH1 Y:ARG19 4.1 76.5 1.0
C Y:HIS166 4.1 58.9 1.0
C Y:SER171 4.3 63.4 1.0
CA Y:ASP168 4.4 57.6 1.0
N Y:ASP168 4.4 59.1 1.0
C Y:ARG167 4.6 60.0 1.0
CA Y:HIS166 4.6 60.9 1.0
N Y:SER171 4.6 58.5 1.0
N Y:TYR170 4.7 56.4 1.0
N Y:HIS166 4.7 59.8 1.0
CB Y:ALA169 4.7 56.9 1.0
O Y:ARG167 4.8 57.1 1.0
CA Y:ALA165 4.8 58.3 1.0
CZ Y:ARG19 4.8 72.5 1.0
N Y:ARG167 4.9 58.6 1.0
N I:ASP204 4.9 70.4 1.0
O Y:ALA164 4.9 60.8 1.0

Magnesium binding site 8 out of 8 in 6hv4

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Magnesium binding site 8 out of 8 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914


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 Onx 0914 within 5.0Å range:
probe atom residue distance (Å) B Occ
Z:Mg301

b:76.3
occ:1.00
 O Z:VAL198 2.7 63.4 1.0
O Z:THR192 2.9 62.5 1.0
O Z:HIS195 2.9 56.0 1.0
O Z:ASP222 3.4 86.8 1.0
NH2 Z:ARG28 3.4 70.4 1.0
O Z:ILE196 3.7 62.7 1.0
CA Z:ILE196 3.8 60.1 1.0
C Z:VAL198 3.9 63.7 1.0
CG2 Z:THR192 3.9 67.9 1.0
NH2 H:ARG19 3.9 71.2 1.0
C Z:HIS195 3.9 60.7 1.0
C Z:ILE196 3.9 59.1 1.0
C Z:THR192 3.9 63.7 1.0
OD1 Z:ASP222 4.2 68.6 1.0
N Z:ILE196 4.3 59.5 1.0
CA Z:THR192 4.3 65.2 1.0
C Z:ASP222 4.4 79.1 1.0
CZ Z:ARG28 4.5 68.1 1.0
N Z:VAL198 4.6 60.8 1.0
CB Z:THR192 4.7 65.4 1.0
NH1 Z:ARG28 4.7 71.1 1.0
CA Z:GLY199 4.8 65.5 1.0
N Z:GLY199 4.8 64.0 1.0
CA Z:VAL198 4.8 61.5 1.0
CZ H:ARG19 4.8 68.7 1.0
OXT Z:ASP222 4.8 76.3 1.0
N Z:GLN197 4.9 57.9 1.0
O Z:LYS220 4.9 68.3 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 02:21:47 2024

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