Magnesium in PDB 5enj: Crystal Structure of the Second Bromodomain of Pleckstrin Homology Domain Interacting Protein (Phip) in Complex with Compound-14 N11530 (Sgc - Diamond I04-1 Fragment Screening)

The structure of Crystal Structure of the Second Bromodomain of Pleckstrin Homology Domain Interacting Protein (Phip) in Complex with Compound-14 N11530 (Sgc - Diamond I04-1 Fragment Screening), PDB code: 5enj was solved by T.Krojer, R.Talon, P.Collins, A.Bradley, O.Cox, A.Szykowska, N.Burgess-Brown, P.Brennan, C.Bountra, C.H.Arrowsmith, A.Edwards, F.Von Delft, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.93 / 1.63
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	61.014, 91.260, 24.126, 90.00, 90.00, 90.00
R / Rfree (%)	23.7 / 29.8

The structure of Crystal Structure of the Second Bromodomain of Pleckstrin Homology Domain Interacting Protein (Phip) in Complex with Compound-14 N11530 (Sgc - Diamond I04-1 Fragment Screening) also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of the Second Bromodomain of Pleckstrin Homology Domain Interacting Protein (Phip) in Complex with Compound-14 N11530 (Sgc - Diamond I04-1 Fragment Screening) (pdb code 5enj). 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 Second Bromodomain of Pleckstrin Homology Domain Interacting Protein (Phip) in Complex with Compound-14 N11530 (Sgc - Diamond I04-1 Fragment Screening), PDB code: 5enj:

Magnesium binding site 1 out of 1 in the Crystal Structure of the Second Bromodomain of Pleckstrin Homology Domain Interacting Protein (Phip) in Complex with Compound-14 N11530 (Sgc - Diamond I04-1 Fragment Screening)


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 Second Bromodomain of Pleckstrin Homology Domain Interacting Protein (Phip) in Complex with Compound-14 N11530 (Sgc - Diamond I04-1 Fragment Screening) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1502 b:38.4 occ:0.50 O A:ASN1374 4.1 32.3 1.0 OE1 A:GLU1380 4.7 37.1 1.0

O.B.Cox, T.Krojer, P.Collins, O.Monteiro, R.Talon, A.Bradley, O.Fedorov, J.Amin, B.D.Marsden, J.Spencer, F.Von Delft, P.E.Brennan. A Poised Fragment Library Enables Rapid Synthetic Expansion Yielding the First Reported Inhibitors of Phip(2), An Atypical Bromodomain. Chem Sci V. 7 2322 2016.
ISSN: ISSN 2041-6520
PubMed: 29910922
DOI: 10.1039/C5SC03115J