Chlorine 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:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where 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:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl1501 b:50.9 occ:0.80 CL A:5Q91501 0.0 50.9 0.8 C9 A:5Q91501 1.7 41.1 0.8 C8 A:5Q91501 2.7 37.5 0.8 C4 A:5Q91501 2.7 42.5 0.8 C3 A:5Q91501 3.1 43.3 0.8 C2 A:5Q91501 3.7 46.1 0.8 CG1 A:ILE1403 3.9 40.0 1.0 C7 A:5Q91501 4.0 34.7 0.8 N A:5Q91501 4.0 45.0 0.8 C5 A:5Q91501 4.0 40.2 0.8 CD1 A:ILE1403 4.3 42.1 1.0 C6 A:5Q91501 4.5 38.7 0.8 CG2 A:ILE1403 4.9 36.1 1.0 CB A:ILE1403 4.9 37.6 1.0

Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl binding site number 2 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:Cl1501 b:41.9 occ:0.80 CL1 A:5Q91501 0.0 41.9 0.8 C5 A:5Q91501 1.7 40.2 0.8 C6 A:5Q91501 2.7 38.7 0.8 C4 A:5Q91501 2.7 42.5 0.8 C3 A:5Q91501 3.0 43.3 0.8 O A:5Q91501 3.1 44.6 0.8 N A:5Q91501 3.1 45.0 0.8 C1 A:5Q91501 3.3 45.3 0.8 CE2 A:TYR1395 3.7 48.5 1.0 CG1 A:VAL1345 3.8 44.3 1.0 CG2 A:VAL1345 3.9 42.4 1.0 C7 A:5Q91501 4.0 34.7 0.8 C9 A:5Q91501 4.0 41.1 0.8 CD1 A:TYR1353 4.0 44.6 1.0 C2 A:5Q91501 4.0 46.1 0.8 CD2 A:TYR1395 4.1 44.7 1.0 CE1 A:TYR1353 4.2 44.5 1.0 CZ A:TYR1395 4.2 47.6 1.0 C A:5Q91501 4.3 40.8 0.8 CB A:VAL1345 4.5 43.6 1.0 OH A:TYR1395 4.5 52.4 1.0 C8 A:5Q91501 4.5 37.5 0.8 CG A:TYR1353 4.9 46.2 1.0 CG A:TYR1395 4.9 42.8 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