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Magnesium in PDB 5moe: Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound

Enzymatic activity of Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound

All present enzymatic activity of Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound, PDB code: 5moe was solved by P.Brear, C.De Fusco, K.Georgiou, J.Iegre, H.Sore, M.Hyvonen, D.Spring, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 166.74 / 1.89
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 64.608, 68.231, 333.472, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 20.8

Other elements in 5moe:

The structure of Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound also contains other interesting chemical elements:

Chlorine (Cl) 5 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound (pdb code 5moe). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound, PDB code: 5moe:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5moe

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Magnesium binding site 1 out of 4 in the Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg402

b:33.8
occ:1.00
 OD2 A:ASP175 2.3 37.5 1.0
OD1 A:ASN161 2.4 25.5 1.0
O3A A:ADP401 2.6 70.3 1.0
O1B A:ADP401 2.6 69.3 1.0
CG A:ASP175 3.2 38.6 1.0
PB A:ADP401 3.3 67.4 1.0
CG A:ASN161 3.4 30.2 1.0
CB A:ASP175 3.6 27.2 1.0
ND2 A:ASN161 3.7 21.0 1.0
PA A:ADP401 3.7 59.4 1.0
O3B A:ADP401 3.9 63.0 1.0
O5' A:ADP401 4.1 58.0 1.0
O A:HOH504 4.1 48.2 1.0
OD1 A:ASP175 4.2 39.5 1.0
O2A A:ADP401 4.4 54.4 1.0
C5' A:ADP401 4.4 54.2 1.0
CE A:LYS158 4.4 41.5 1.0
O3' A:ADP401 4.5 56.5 1.0
O2B A:ADP401 4.6 65.9 1.0
CB A:ASN161 4.8 22.7 1.0
OD2 A:ASP156 4.8 29.1 1.0
O A:HIS160 4.9 28.4 1.0
NZ A:LYS158 4.9 50.4 1.0
O1A A:ADP401 4.9 70.7 1.0

Magnesium binding site 2 out of 4 in 5moe

Go back to Magnesium Binding Sites List in 5moe
Magnesium binding site 2 out of 4 in the Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg403

b:42.8
occ:1.00
 O A:HOH507 2.6 44.2 1.0
O2A A:ADP401 2.7 54.4 1.0
N A:ASP175 3.0 24.6 1.0
O A:HOH510 3.0 34.4 1.0
CA A:ASP175 3.4 24.6 1.0
CZ A:PHE113 3.7 31.3 1.0
CB A:ILE174 3.8 23.6 1.0
NZ A:LYS68 3.8 42.3 1.0
CE2 A:PHE113 3.9 32.4 1.0
C A:ILE174 4.1 24.8 1.0
CD A:LYS68 4.1 40.4 1.0
PA A:ADP401 4.2 59.4 1.0
N7 A:ADP401 4.2 41.2 1.0
CE1 A:PHE113 4.2 30.6 1.0
CB A:ASP175 4.2 27.2 1.0
CA A:ILE174 4.3 21.1 1.0
CE A:LYS68 4.4 46.8 1.0
CD1 A:ILE174 4.5 24.1 1.0
CD2 A:PHE113 4.5 29.3 1.0
CG1 A:ILE174 4.6 22.6 1.0
C A:ASP175 4.6 27.5 1.0
N A:TRP176 4.6 25.0 1.0
CG2 A:ILE174 4.6 22.7 1.0
OE2 A:GLU81 4.6 35.0 1.0
O1A A:ADP401 4.7 70.7 1.0
C8 A:ADP401 4.7 41.2 1.0
CG2 A:ILE95 4.7 28.8 1.0
CD1 A:PHE113 4.8 32.4 1.0
OD1 A:ASP175 4.9 39.5 1.0
O5' A:ADP401 4.9 58.0 1.0
CG A:PHE113 5.0 29.8 1.0

Magnesium binding site 3 out of 4 in 5moe

Go back to Magnesium Binding Sites List in 5moe
Magnesium binding site 3 out of 4 in the Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg402

b:48.0
occ:1.00
 O1A B:ADP401 2.6 85.8 1.0
O B:HOH508 2.9 39.0 1.0
N B:ASP175 3.0 31.1 1.0
CA B:ASP175 3.4 31.4 1.0
CZ B:PHE113 3.7 37.7 1.0
NZ B:LYS68 3.8 62.5 1.0
CB B:ILE174 3.8 30.4 1.0
CE2 B:PHE113 3.9 40.4 1.0
PA B:ADP401 4.1 89.5 1.0
C B:ILE174 4.1 33.5 1.0
CD B:LYS68 4.1 60.7 1.0
CE1 B:PHE113 4.2 37.5 1.0
CB B:ASP175 4.2 33.5 1.0
CA B:ILE174 4.3 28.1 1.0
CE B:LYS68 4.5 61.6 1.0
N7 B:ADP401 4.5 59.7 1.0
O2A B:ADP401 4.5 93.0 1.0
CD2 B:PHE113 4.6 37.4 1.0
CD1 B:ILE174 4.6 34.0 1.0
OE2 B:GLU81 4.6 41.9 1.0
CG1 B:ILE174 4.6 29.6 1.0
C B:ASP175 4.6 34.9 1.0
N B:TRP176 4.6 31.3 1.0
CG2 B:ILE174 4.7 29.4 1.0
CG2 B:ILE95 4.7 34.5 1.0
C8 B:ADP401 4.8 62.4 1.0
CD1 B:PHE113 4.8 36.6 1.0
OD1 B:ASP175 4.9 52.3 1.0
O5' B:ADP401 5.0 89.0 1.0
O3A B:ADP401 5.0 93.4 1.0
CG B:PHE113 5.0 35.8 1.0

Magnesium binding site 4 out of 4 in 5moe

Go back to Magnesium Binding Sites List in 5moe
Magnesium binding site 4 out of 4 in the Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg403

b:54.7
occ:1.00
 OD2 B:ASP175 2.3 53.5 1.0
OD1 B:ASN161 2.3 34.1 1.0
O2B B:ADP401 2.8 95.0 1.0
O3A B:ADP401 3.1 93.4 1.0
CG B:ASP175 3.2 49.9 1.0
CG B:ASN161 3.4 38.2 1.0
PB B:ADP401 3.6 94.5 1.0
CB B:ASP175 3.6 33.5 1.0
ND2 B:ASN161 3.7 29.2 1.0
O5' B:ADP401 3.8 89.0 1.0
PA B:ADP401 4.0 89.5 1.0
C5' B:ADP401 4.0 86.1 1.0
OD1 B:ASP175 4.2 52.3 1.0
CE B:LYS158 4.3 45.5 1.0
O1A B:ADP401 4.5 85.8 1.0
O3B B:ADP401 4.6 95.2 1.0
O1B B:ADP401 4.6 94.2 1.0
NZ B:LYS158 4.7 48.1 1.0
CB B:ASN161 4.7 33.0 1.0
O B:HIS160 4.7 38.4 1.0
OD2 B:ASP156 4.8 41.1 1.0

Reference:

C.De Fusco, P.Brear, J.Iegre, K.H.Georgiou, H.F.Sore, M.Hyvonen, D.R.Spring. A Fragment-Based Approach Leading to the Discovery of A Novel Binding Site and the Selective CK2 Inhibitor CAM4066. Bioorg. Med. Chem. V. 25 3471 2017.
ISSN: ESSN 1464-3391
PubMed: 28495381
DOI: 10.1016/J.BMC.2017.04.037
Page generated: Sun Sep 29 22:01:22 2024

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