Chlorine in PDB 5enc: Crystal Structure of the Second Bromodomain of Pleckstrin Homology Domain Interacting Protein (Phip) in Complex with N-(2,6- Dichlorobenzyl)Acetamide (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 N-(2,6- Dichlorobenzyl)Acetamide (Sgc - Diamond I04-1 Fragment Screening), PDB code: 5enc 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)	28.80 / 1.59
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	60.687, 91.582, 24.033, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 24.7

The binding sites of Chlorine atom in the Crystal Structure of the Second Bromodomain of Pleckstrin Homology Domain Interacting Protein (Phip) in Complex with N-(2,6- Dichlorobenzyl)Acetamide (Sgc - Diamond I04-1 Fragment Screening) (pdb code 5enc). 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 N-(2,6- Dichlorobenzyl)Acetamide (Sgc - Diamond I04-1 Fragment Screening), PDB code: 5enc:
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 N-(2,6- Dichlorobenzyl)Acetamide (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 N-(2,6- Dichlorobenzyl)Acetamide (Sgc - Diamond I04-1 Fragment Screening) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1503 b:53.9 occ:0.70 CL A:5QD1503 0.0 53.9 0.7 C8 A:5QD1503 1.7 45.3 0.7 C7 A:5QD1503 2.7 44.7 0.7 C3 A:5QD1503 2.7 43.0 0.7 C2 A:5QD1503 3.1 40.3 0.7 O A:HOH1636 3.8 40.0 1.0 CG1 A:ILE1403 3.9 30.5 1.0 N A:5QD1503 3.9 36.6 0.7 C4 A:5QD1503 4.0 44.1 0.7 C6 A:5QD1503 4.0 43.5 0.7 CD1 A:ILE1403 4.3 32.7 1.0 C5 A:5QD1503 4.5 44.4 0.7 CG2 A:ILE1403 4.6 28.8 1.0 CB A:ILE1403 4.8 28.9 1.0 O A:HOH1668 4.9 55.9 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 N-(2,6- Dichlorobenzyl)Acetamide (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 N-(2,6- Dichlorobenzyl)Acetamide (Sgc - Diamond I04-1 Fragment Screening) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1503 b:46.5 occ:0.70 CL1 A:5QD1503 0.0 46.5 0.7 C4 A:5QD1503 1.7 44.1 0.7 C5 A:5QD1503 2.7 44.4 0.7 C3 A:5QD1503 2.7 43.0 0.7 C2 A:5QD1503 3.0 40.3 0.7 N A:5QD1503 3.1 36.6 0.7 CG1 A:VAL1345 3.5 31.9 1.0 C1 A:5QD1503 3.7 33.8 0.7 CE2 A:TYR1395 3.7 37.7 1.0 CD1 A:TYR1353 3.8 27.6 1.0 CG2 A:VAL1345 3.9 31.5 1.0 O A:5QD1503 3.9 29.4 0.7 C8 A:5QD1503 4.0 45.3 0.7 C6 A:5QD1503 4.0 43.5 0.7 CD2 A:TYR1395 4.1 36.2 1.0 CE1 A:TYR1353 4.1 28.7 1.0 CZ A:TYR1395 4.3 38.8 1.0 O A:HOH1660 4.4 40.9 1.0 CB A:VAL1345 4.4 32.0 1.0 C7 A:5QD1503 4.5 44.7 0.7 C A:5QD1503 4.6 33.6 0.7 CG A:TYR1353 4.7 29.1 1.0 OH A:TYR1395 4.7 40.9 1.0 CB A:TYR1350 4.8 42.3 1.0 CG A:TYR1395 5.0 34.8 1.0 CG A:TYR1350 5.0 41.7 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