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Magnesium in PDB 4nr4: Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand

Enzymatic activity of Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand

All present enzymatic activity of Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand:
2.3.1.48;

Protein crystallography data

The structure of Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand, PDB code: 4nr4 was solved by P.Filippakopoulos, S.Picaud, I.Felletar, D.Hay, O.Fedorov, S.Martin, F.Vondelft, P.Brennan, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.43 / 1.69
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.870, 57.110, 82.840, 90.00, 90.00, 90.00
R / Rfree (%) 15.5 / 19.2

Other elements in 4nr4:

The structure of Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand (pdb code 4nr4). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand, PDB code: 4nr4:

Magnesium binding site 1 out of 1 in 4nr4

Go back to Magnesium Binding Sites List in 4nr4
Magnesium binding site 1 out of 1 in the Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand


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 the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg1203

b:12.7
occ:1.00
 OD1 B:ASP1127 2.0 12.1 1.0
O B:HOH1331 2.0 13.7 1.0
O B:HOH1432 2.1 11.5 1.0
O B:HOH1365 2.1 20.4 1.0
O B:HOH1362 2.1 18.2 1.0
O B:HOH1433 2.1 11.3 1.0
CG B:ASP1127 3.0 13.2 1.0
OD2 B:ASP1127 3.4 14.7 1.0
O B:HOH1396 4.0 24.4 1.0
O B:HOH1352 4.1 18.7 1.0
O B:HOH1332 4.2 11.1 1.0
O B:HOH1393 4.3 23.0 1.0
CB B:ASP1127 4.3 10.9 1.0
CA B:ASP1127 4.6 9.2 1.0
N B:ASP1127 4.8 10.7 1.0

Reference:

P.Filippakopoulos, S.Picaud, I.Felletar, D.Hay, O.Fedorov, S.Martin, F.Von Delft, P.Brennan, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp. Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand To Be Published.
Page generated: Mon Dec 14 19:15:23 2020

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