Magnesium in PDB 3u87: Structure of A Chimeric Construct of Human CK2ALPHA and Human CK2ALPHA' in Complex with A Non-Hydrolysable Atp-Analogue

Enzymatic activity of Structure of A Chimeric Construct of Human CK2ALPHA and Human CK2ALPHA' in Complex with A Non-Hydrolysable Atp-Analogue

All present enzymatic activity of Structure of A Chimeric Construct of Human CK2ALPHA and Human CK2ALPHA' in Complex with A Non-Hydrolysable Atp-Analogue:
2.7.11.1;

Protein crystallography data

The structure of Structure of A Chimeric Construct of Human CK2ALPHA and Human CK2ALPHA' in Complex with A Non-Hydrolysable Atp-Analogue, PDB code: 3u87 was solved by K.Niefind, J.Raaf, O.-G.Issinger, B.Olsen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.66 / 2.90
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 127.821, 127.821, 125.333, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 21.8

Other elements in 3u87:

The structure of Structure of A Chimeric Construct of Human CK2ALPHA and Human CK2ALPHA' in Complex with A Non-Hydrolysable Atp-Analogue also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Structure of A Chimeric Construct of Human CK2ALPHA and Human CK2ALPHA' in Complex with A Non-Hydrolysable Atp-Analogue (pdb code 3u87). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Structure of A Chimeric Construct of Human CK2ALPHA and Human CK2ALPHA' in Complex with A Non-Hydrolysable Atp-Analogue, PDB code: 3u87:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 3u87

Go back to Magnesium Binding Sites List in 3u87
Magnesium binding site 1 out of 4 in the Structure of A Chimeric Construct of Human CK2ALPHA and Human CK2ALPHA' in Complex with A Non-Hydrolysable Atp-Analogue


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of A Chimeric Construct of Human CK2ALPHA and Human CK2ALPHA' in Complex with A Non-Hydrolysable Atp-Analogue within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg402

b:0.4
occ:1.00
 O2B A:ANP401 1.9 0.1 0.8
O3G A:ANP401 1.9 0.5 0.8
OD1 A:ASP175 2.0 81.8 1.0
OD2 A:ASP175 2.1 88.1 1.0
CG A:ASP175 2.4 80.5 1.0
PG A:ANP401 3.3 0.6 0.8
PB A:ANP401 3.3 94.9 0.8
N3B A:ANP401 3.7 0.1 0.8
O1G A:ANP401 3.8 0.1 0.8
CB A:ASP175 3.9 70.0 1.0
MG A:MG403 3.9 35.4 0.3
CD2 A:TYR50 4.0 0.2 1.0
O1B A:ANP401 4.1 66.6 0.8
OD2 A:ASP156 4.2 71.0 1.0
O2A A:ANP401 4.3 0.8 0.8
O3A A:ANP401 4.4 0.9 0.8
O2G A:ANP401 4.5 0.7 0.8
CE2 A:TYR50 4.5 0.5 1.0
NZ A:LYS68 4.6 61.7 1.0
N A:GLY177 4.6 52.6 1.0
CA A:GLY177 4.6 52.2 1.0
CA A:ASP175 4.7 61.3 1.0
C A:ASP175 4.9 57.5 1.0
PA A:ANP401 4.9 87.9 0.8
O A:ASP175 5.0 55.7 1.0

Magnesium binding site 2 out of 4 in 3u87

Go back to Magnesium Binding Sites List in 3u87
Magnesium binding site 2 out of 4 in the Structure of A Chimeric Construct of Human CK2ALPHA and Human CK2ALPHA' in Complex with A Non-Hydrolysable Atp-Analogue


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of A Chimeric Construct of Human CK2ALPHA and Human CK2ALPHA' in Complex with A Non-Hydrolysable Atp-Analogue within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg403

b:35.4
occ:0.35
 O2A A:ANP401 2.0 0.8 0.8
O A:HOH526 2.1 61.9 1.0
OD2 A:ASP175 2.1 88.1 1.0
OD1 A:ASN161 2.1 57.6 1.0
O1G A:ANP401 2.2 0.1 0.8
N3B A:ANP401 2.6 0.1 0.8
PG A:ANP401 2.9 0.6 0.8
CG A:ASP175 2.9 80.5 1.0
CG A:ASN161 3.1 54.5 1.0
CB A:ASP175 3.2 70.0 1.0
ND2 A:ASN161 3.5 54.0 1.0
PA A:ANP401 3.5 87.9 0.8
O3G A:ANP401 3.6 0.5 0.8
PB A:ANP401 3.7 94.9 0.8
O2B A:ANP401 3.7 0.1 0.8
MG A:MG402 3.9 0.4 1.0
OD1 A:ASP175 4.1 81.8 1.0
O3A A:ANP401 4.1 0.9 0.8
O2G A:ANP401 4.3 0.7 0.8
OD2 A:ASP156 4.3 71.0 1.0
O1A A:ANP401 4.4 63.5 0.8
O5' A:ANP401 4.4 80.4 0.8
C5' A:ANP401 4.4 80.1 0.8
CB A:ASN161 4.4 53.0 1.0
CE A:LYS158 4.7 59.9 1.0
CA A:ASP175 4.7 61.3 1.0
O A:HOH504 4.7 55.9 1.0
CA A:ASN161 4.8 56.4 1.0
O A:HIS160 4.9 62.6 1.0

Magnesium binding site 3 out of 4 in 3u87

Go back to Magnesium Binding Sites List in 3u87
Magnesium binding site 3 out of 4 in the Structure of A Chimeric Construct of Human CK2ALPHA and Human CK2ALPHA' in Complex with A Non-Hydrolysable Atp-Analogue


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Structure of A Chimeric Construct of Human CK2ALPHA and Human CK2ALPHA' in Complex with A Non-Hydrolysable Atp-Analogue within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg402

b:1.0
occ:1.00
 OD1 B:ASP175 2.1 81.7 1.0
OD2 B:ASP175 2.1 88.0 1.0
O2B B:ANP401 2.2 0.9 0.8
O1B B:ANP401 2.3 78.8 0.8
CG B:ASP175 2.4 80.5 1.0
PB B:ANP401 2.7 76.7 0.8
N3B B:ANP401 3.7 79.4 0.8
MG B:MG403 3.8 81.8 1.0
CB B:ASP175 3.8 70.0 1.0
O2A B:ANP401 3.9 0.4 0.8
O3A B:ANP401 4.0 0.3 0.8
CD2 B:TYR50 4.1 0.3 1.0
NZ B:LYS68 4.3 61.2 1.0
PA B:ANP401 4.4 65.7 0.8
O1A B:ANP401 4.6 59.8 0.8
OD2 B:ASP156 4.6 70.9 1.0
CA B:ASP175 4.6 61.4 1.0
CE2 B:TYR50 4.7 0.7 1.0
N B:GLY177 4.8 52.6 1.0
CA B:GLY177 4.8 52.0 1.0
CB B:TYR50 5.0 0.5 1.0
CG B:TYR50 5.0 0.7 1.0
C B:ASP175 5.0 57.6 1.0
CE B:LYS68 5.0 58.2 1.0

Magnesium binding site 4 out of 4 in 3u87

Go back to Magnesium Binding Sites List in 3u87
Magnesium binding site 4 out of 4 in the Structure of A Chimeric Construct of Human CK2ALPHA and Human CK2ALPHA' in Complex with A Non-Hydrolysable Atp-Analogue


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Structure of A Chimeric Construct of Human CK2ALPHA and Human CK2ALPHA' in Complex with A Non-Hydrolysable Atp-Analogue within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg403

b:81.8
occ:1.00
 O2A B:ANP401 1.9 0.4 0.8
OD1 B:ASN161 2.1 57.4 1.0
OD2 B:ASP175 2.1 88.0 1.0
O2B B:ANP401 2.2 0.9 0.8
CG B:ASP175 3.0 80.5 1.0
CG B:ASN161 3.1 54.3 1.0
CB B:ASP175 3.4 70.0 1.0
PA B:ANP401 3.4 65.7 0.8
ND2 B:ASN161 3.5 53.7 1.0
PB B:ANP401 3.6 76.7 0.8
MG B:MG402 3.8 1.0 1.0
O3A B:ANP401 3.9 0.3 0.8
OD1 B:ASP175 4.2 81.7 1.0
O5' B:ANP401 4.3 71.2 0.8
OD2 B:ASP156 4.4 70.9 1.0
O1A B:ANP401 4.4 59.8 0.8
CB B:ASN161 4.5 53.4 1.0
CE B:LYS158 4.5 59.8 1.0
N3B B:ANP401 4.5 79.4 0.8
O1B B:ANP401 4.7 78.8 0.8
O B:HOH518 4.7 54.2 1.0
CA B:ASP175 4.8 61.4 1.0
C5' B:ANP401 4.8 70.0 0.8
CA B:ASN161 4.9 56.5 1.0
O B:HIS160 4.9 62.5 1.0
NZ B:LYS158 4.9 63.7 1.0
O3' B:ANP401 5.0 67.1 0.8

Reference:

K.Klopffleisch, O.G.Issinger, K.Niefind. Low-Density Crystal Packing of Human Protein Kinase CK2 Catalytic Subunit in Complex with Resorufin or Other Ligands: A Tool to Study the Unique Hinge-Region Plasticity of the Enzyme Without Packing Bias. Acta Crystallogr.,Sect.D V. 68 883 2012.
ISSN: ISSN 0907-4449
PubMed: 22868753
DOI: 10.1107/S0907444912016587
Page generated: Mon Dec 14 08:56:14 2020

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