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Magnesium in PDB 4no9: Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone

Enzymatic activity of Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone

All present enzymatic activity of Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone:
3.4.25.1;

Protein crystallography data

The structure of Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone, PDB code: 4no9 was solved by M.L.Stein, H.Cui, P.Beck, C.Dubiella, C.Voss, A.Krueger, B.Schmidt, 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 (°) 136.490, 301.490, 144.390, 90.00, 114.15, 90.00
R / Rfree (%) 17.7 / 20.3

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone (pdb code 4no9). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 8 binding sites of Magnesium where determined in the Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone, PDB code: 4no9:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in 4no9

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Magnesium binding site 1 out of 8 in the Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Mg301

b:58.3
occ:1.00
 O G:MET125 2.3 48.1 1.0
OG1 G:THR8 2.5 41.5 1.0
O G:ARG122 2.7 42.1 1.0
O G:TYR119 2.9 34.8 1.0
O G:ALA123 3.1 55.2 1.0
CG2 G:THR8 3.3 42.1 1.0
C G:MET125 3.4 50.7 1.0
CB G:THR8 3.5 41.9 1.0
C G:ALA123 3.5 50.9 1.0
CA G:ALA123 3.6 48.2 1.0
C G:ARG122 3.7 44.7 1.0
N G:MET125 4.1 56.5 1.0
N G:ALA123 4.1 45.3 1.0
C G:TYR119 4.1 37.9 1.0
N G:THR8 4.2 43.1 1.0
N G:ARG126 4.3 43.1 1.0
CA G:MET125 4.4 59.6 1.0
CA G:ARG126 4.4 40.8 1.0
CA G:THR8 4.4 43.2 1.0
N G:TYR124 4.4 53.5 1.0
CD G:PRO127 4.6 37.9 1.0
C G:TYR124 4.8 54.3 1.0
CB G:ALA123 4.8 50.1 1.0
CA G:TYR119 4.9 37.6 1.0
CB G:MET125 5.0 69.3 1.0

Magnesium binding site 2 out of 8 in 4no9

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Magnesium binding site 2 out of 8 in the Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Mg302

b:44.2
occ:1.00
 OE1 H:GLN91 2.3 49.5 1.0
OD1 N:ASP51 3.3 40.0 1.0
CD H:GLN91 3.3 46.6 1.0
O N:ASN92 3.5 50.7 1.0
OD2 N:ASP51 3.6 43.2 1.0
NE2 H:GLN91 3.7 48.1 1.0
CG N:ASP51 3.9 42.5 1.0
C N:ASN92 4.5 49.1 1.0
CG H:GLN91 4.7 42.7 1.0

Magnesium binding site 3 out of 8 in 4no9

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Magnesium binding site 3 out of 8 in the Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Mg301

b:60.9
occ:1.00
 O I:ASP177 2.6 43.8 1.0
O I:SER180 2.7 54.9 1.0
O I:ALA174 3.4 52.2 1.0
OXT I:ASP204 3.4 45.3 1.0
C I:ASP177 3.7 42.2 1.0
O I:ALA178 3.9 48.0 1.0
C I:SER180 4.0 51.4 1.0
CA I:ALA178 4.0 40.1 1.0
C I:ALA178 4.0 41.2 1.0
O I:ASP204 4.1 40.2 1.0
C I:ASP204 4.2 33.6 1.0
N I:ALA178 4.3 39.3 1.0
C I:ALA174 4.5 52.5 1.0
NH1 Y:ARG19 4.5 66.1 1.0
N I:SER180 4.6 45.6 1.0
NH2 Y:ARG19 4.6 67.6 1.0
CA I:ASP175 4.7 57.2 1.0
O I:ASP175 4.7 55.6 1.0
N I:ASP177 4.8 43.9 1.0
CA I:ASP177 4.8 42.7 1.0
N I:LEU179 4.8 41.5 1.0
C I:ASP175 4.8 53.7 1.0
N I:GLY181 4.9 49.5 1.0
CA I:GLY181 4.9 48.1 1.0
CA I:SER180 4.9 49.5 1.0
CZ Y:ARG19 4.9 63.4 1.0

Magnesium binding site 4 out of 8 in 4no9

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Magnesium binding site 4 out of 8 in the Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone within 5.0Å range:
probe atom residue distance (Å) B Occ
K:Mg302

b:50.6
occ:1.00
 O K:ASP168 2.3 54.1 1.0
O K:ALA165 2.4 50.5 1.0
O W:ASP204 2.5 54.7 1.0
O K:SER171 2.9 45.6 1.0
C W:ASP204 3.1 53.8 1.0
C K:ASP168 3.2 48.7 1.0
CA W:ASP204 3.4 52.9 1.0
C K:ALA165 3.5 51.1 1.0
O K:HIS166 3.6 50.5 1.0
CA K:ALA169 3.7 38.9 1.0
CB W:ASP204 3.8 53.5 1.0
N K:ALA169 3.8 42.0 1.0
NH1 K:ARG19 3.9 62.6 1.0
C K:ALA169 4.0 43.1 1.0
OXT W:ASP204 4.0 52.0 1.0
C K:HIS166 4.0 49.1 1.0
O K:ALA169 4.1 45.1 1.0
C K:SER171 4.1 46.3 1.0
N K:ASP168 4.3 52.0 1.0
N K:HIS166 4.4 50.1 1.0
CA K:ASP168 4.4 51.8 1.0
CA K:HIS166 4.4 50.0 1.0
CA K:ALA165 4.4 53.0 1.0
N K:SER171 4.5 47.2 1.0
O K:ALA164 4.6 52.3 1.0
C K:ARG167 4.7 49.8 1.0
N W:ASP204 4.8 50.6 1.0
N K:ARG167 4.8 46.6 1.0
CZ K:ARG19 4.8 64.4 1.0
N K:TYR170 4.8 46.0 1.0
CA K:SER171 4.8 44.3 1.0

Magnesium binding site 5 out of 8 in 4no9

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Magnesium binding site 5 out of 8 in the Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone within 5.0Å range:
probe atom residue distance (Å) B Occ
N:Mg201

b:38.4
occ:1.00
 O N:ILE163 2.4 42.5 1.0
O N:SER169 2.6 41.8 1.0
O N:ASP166 2.9 43.8 1.0
CD1 a:LEU34 3.5 43.0 1.0
C N:ILE163 3.6 40.2 1.0
NH1 N:ARG19 3.7 32.8 1.0
CG2 N:ILE163 3.8 34.0 1.0
C N:SER169 3.8 41.0 1.0
C N:ASP166 3.9 42.6 1.0
CA N:GLY167 4.2 38.7 1.0
CA N:ILE163 4.3 37.7 1.0
CZ N:ARG19 4.4 32.2 1.0
N N:GLY167 4.5 40.0 1.0
O N:GLY167 4.5 40.1 1.0
CA N:GLY170 4.5 43.3 1.0
C N:GLY167 4.6 38.8 1.0
N N:GLY170 4.6 40.6 1.0
N N:LYS164 4.7 41.6 1.0
CB N:ILE163 4.7 36.0 1.0
N N:SER169 4.7 41.8 1.0
O N:LYS164 4.8 45.7 1.0
NH2 N:ARG19 4.8 30.5 1.0
CA N:SER169 4.8 40.2 1.0
C N:LYS164 4.8 44.7 1.0
CG a:LEU34 4.9 43.0 1.0
CA N:LYS164 4.9 42.6 1.0
N N:ASP166 5.0 45.9 1.0

Magnesium binding site 6 out of 8 in 4no9

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Magnesium binding site 6 out of 8 in the Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone within 5.0Å range:
probe atom residue distance (Å) B Occ
V:Mg302

b:59.9
occ:1.00
 O V:ASP166 2.2 40.5 1.0
OXT L:ASP222 2.2 57.2 1.0
O V:ILE163 2.4 49.6 1.0
O V:SER169 2.9 40.3 1.0
C L:ASP222 3.0 55.0 1.0
C V:ASP166 3.1 44.2 1.0
C V:ILE163 3.4 52.5 1.0
O V:TRP164 3.6 49.4 1.0
CA L:ASP222 3.6 53.6 1.0
C V:TRP164 3.8 49.3 1.0
N V:LEU167 3.8 43.4 1.0
O L:ASP222 3.8 58.3 1.0
CA V:LEU167 3.8 42.3 1.0
N V:ASP166 3.8 44.5 1.0
O V:GLY162 3.9 51.2 1.0
CA V:ASP166 4.1 44.4 1.0
C V:SER169 4.1 44.3 1.0
N V:TRP164 4.2 51.5 1.0
CA V:TRP164 4.2 49.3 1.0
N V:ASN165 4.3 49.2 1.0
CB L:ASP222 4.3 53.6 1.0
NH1 V:ARG19 4.4 64.8 1.0
CA V:ILE163 4.4 53.1 1.0
C V:ASN165 4.5 45.5 1.0
O L:ARG221 4.5 47.3 1.0
C V:LEU167 4.5 39.1 1.0
CD2 V:LEU167 4.6 44.8 1.0
N V:SER169 4.7 42.3 1.0
N L:ASP222 4.8 50.8 1.0
CA V:ASN165 4.8 46.7 1.0
O V:LEU167 4.9 38.5 1.0
CZ V:ARG19 4.9 60.4 1.0
NH2 V:ARG19 4.9 61.1 1.0
CA V:SER169 4.9 42.6 1.0
C V:GLY162 5.0 50.0 1.0

Magnesium binding site 7 out of 8 in 4no9

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Magnesium binding site 7 out of 8 in the Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone within 5.0Å range:
probe atom residue distance (Å) B Occ
Y:Mg302

b:51.2
occ:1.00
 O Y:ASP168 2.1 50.0 1.0
O Y:ALA165 2.5 51.1 1.0
O I:ASP204 2.5 40.2 1.0
O Y:SER171 2.8 40.5 1.0
C Y:ASP168 3.1 49.7 1.0
C I:ASP204 3.2 33.6 1.0
CA Y:ALA169 3.5 46.8 1.0
CA I:ASP204 3.6 44.5 1.0
C Y:ALA165 3.6 53.1 1.0
NH1 Y:ARG19 3.7 66.1 1.0
N Y:ALA169 3.7 48.7 1.0
C Y:ALA169 3.8 45.5 1.0
O Y:HIS166 3.8 45.5 1.0
O Y:ALA169 3.8 46.1 1.0
CB I:ASP204 3.9 49.7 1.0
C Y:SER171 3.9 41.7 1.0
OXT I:ASP204 4.1 45.3 1.0
C Y:HIS166 4.2 48.2 1.0
N Y:SER171 4.3 43.5 1.0
CA Y:ASP168 4.3 49.5 1.0
N Y:ASP168 4.3 50.6 1.0
CA Y:ALA165 4.5 52.9 1.0
N Y:HIS166 4.5 53.0 1.0
N Y:TYR170 4.5 47.0 1.0
CZ Y:ARG19 4.6 63.4 1.0
CA Y:HIS166 4.6 49.6 1.0
CA Y:SER171 4.7 40.3 1.0
O Y:ALA164 4.7 55.5 1.0
C Y:ARG167 4.7 49.2 1.0
CB Y:ALA169 4.9 45.3 1.0
N Y:ARG167 4.9 45.1 1.0
N I:ASP204 5.0 43.5 1.0
N Y:GLY172 5.0 43.2 1.0
NH2 Y:ARG19 5.0 67.6 1.0

Magnesium binding site 8 out of 8 in 4no9

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Magnesium binding site 8 out of 8 in the Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of Ycp in Complex with Z-Leu-Leu-Leu-Epoxyketone within 5.0Å range:
probe atom residue distance (Å) B Occ
Z:Mg301

b:46.0
occ:1.00
 O Z:THR192 2.4 52.7 1.0
O Z:VAL198 2.7 47.1 1.0
O Z:HIS195 2.7 43.8 1.0
C Z:THR192 3.4 54.0 1.0
CG2 Z:THR192 3.5 52.8 1.0
C Z:HIS195 3.8 45.0 1.0
CA Z:THR192 3.8 51.6 1.0
C Z:VAL198 3.9 47.4 1.0
O Z:ASP222 4.0 53.5 1.0
NH2 Z:ARG28 4.0 41.6 1.0
CA Z:ILE196 4.0 44.8 1.0
O Z:ILE196 4.3 47.2 1.0
C Z:ILE196 4.3 45.8 1.0
CB Z:THR192 4.3 52.0 1.0
N Z:ILE196 4.3 44.3 1.0
NH2 H:ARG19 4.4 65.2 1.0
OD1 Z:ASP222 4.5 59.7 1.0
N Z:VAL198 4.5 47.0 1.0
N Z:GLU193 4.6 55.2 1.0
CA Z:VAL198 4.7 47.4 1.0
N Z:HIS195 4.8 46.4 1.0
N Z:GLY199 4.8 43.9 1.0
CA Z:GLY199 4.9 42.9 1.0
CA Z:HIS195 4.9 44.4 1.0
C Z:ASP222 4.9 56.2 1.0

Reference:

M.L.Stein, H.Cui, P.Beck, C.Dubiella, C.Voss, A.Kruger, B.Schmidt, M.Groll. Systematic Comparison of Peptidic Proteasome Inhibitors Highlights the Alpha-Ketoamide Electrophile As An Auspicious Reversible Lead Motif. Angew.Chem.Int.Ed.Engl. V. 53 1679 2014.
ISSN: ISSN 1433-7851
PubMed: 24403024
DOI: 10.1002/ANIE.201308984
Page generated: Mon Aug 19 23:44:12 2024

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