Chlorine in PDB 5eni: Crystal Structure of the Second Bromodomain of Pleckstrin Homology Domain Interacting Protein (Phip) in Complex with Compound-13 N11537 (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-13 N11537 (Sgc - Diamond I04-1 Fragment Screening), PDB code: 5eni 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)	30.47 / 1.69
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	60.170, 91.400, 23.990, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 26.5

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-13 N11537 (Sgc - Diamond I04-1 Fragment Screening) (pdb code 5eni). 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-13 N11537 (Sgc - Diamond I04-1 Fragment Screening), PDB code: 5eni:
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-13 N11537 (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-13 N11537 (Sgc - Diamond I04-1 Fragment Screening) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1501 b:41.8 occ:0.70 CL A:5QA1501 0.0 41.8 0.7 C6 A:5QA1501 1.7 39.8 0.7 C5 A:5QA1501 2.7 40.2 0.7 C1 A:5QA1501 2.7 39.5 0.7 C A:5QA1501 3.0 37.7 0.7 N A:5QA1501 3.3 38.5 0.7 C7 A:5QA1501 3.3 36.3 0.7 O1 A:5QA1501 3.3 34.3 0.7 CE2 A:TYR1395 3.6 36.5 1.0 CG1 A:VAL1345 3.7 38.4 1.0 CD1 A:TYR1353 3.7 33.5 1.0 CG2 A:VAL1345 3.8 36.6 1.0 CD2 A:TYR1395 3.9 35.6 1.0 CE1 A:TYR1353 3.9 33.5 1.0 C4 A:5QA1501 4.0 39.1 0.7 C2 A:5QA1501 4.0 39.0 0.7 C8 A:5QA1501 4.2 35.2 0.7 CZ A:TYR1395 4.3 37.5 1.0 O A:5QA1501 4.3 34.8 0.7 CB A:VAL1345 4.4 38.0 1.0 C3 A:5QA1501 4.5 38.5 0.7 CG A:TYR1353 4.7 34.5 1.0 CG A:TYR1395 4.7 35.0 1.0 OH A:TYR1395 4.7 38.2 1.0 CZ A:TYR1353 5.0 33.1 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-13 N11537 (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-13 N11537 (Sgc - Diamond I04-1 Fragment Screening) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1501 b:42.8 occ:0.70 CL1 A:5QA1501 0.0 42.8 0.7 C2 A:5QA1501 1.7 39.0 0.7 C3 A:5QA1501 2.7 38.5 0.7 C1 A:5QA1501 2.7 39.5 0.7 C A:5QA1501 3.1 37.7 0.7 O A:HOH1705 3.4 47.7 1.0 O A:HOH1605 3.7 47.8 1.0 N A:5QA1501 3.9 38.5 0.7 C4 A:5QA1501 4.0 39.1 0.7 C6 A:5QA1501 4.0 39.8 0.7 CG1 A:ILE1403 4.3 35.7 1.0 C5 A:5QA1501 4.5 40.2 0.7 CD1 A:ILE1403 4.9 37.3 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