Chlorine in PDB 5jwm: Bivalent Bet Bromodomain Inhibition

The structure of Bivalent Bet Bromodomain Inhibition, PDB code: 5jwm was solved by H.-S.Seo, S.Dhe-Paganon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.56 / 1.71
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	75.670, 107.140, 74.840, 90.00, 90.00, 90.00
R / Rfree (%)	14.5 / 16.8

The binding sites of Chlorine atom in the Bivalent Bet Bromodomain Inhibition (pdb code 5jwm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Bivalent Bet Bromodomain Inhibition, PDB code: 5jwm:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Bivalent Bet Bromodomain Inhibition


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Bivalent Bet Bromodomain Inhibition within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:28.8 occ:1.00 CL A:6ON501 0.0 28.8 1.0 C42 A:6ON501 1.8 24.9 1.0 C41 A:6ON501 2.7 23.4 1.0 C44 A:6ON501 2.7 23.8 1.0 H411 A:6ON501 2.8 28.1 1.0 H441 A:6ON501 2.9 28.6 1.0 HB2 A:TRP374 3.3 25.1 1.0 HB3 B:GLU438 3.6 38.8 1.0 O B:HOH522 3.7 41.6 1.0 CD B:GLU438 3.7 45.0 1.0 HZ2 B:TRP374 3.7 29.1 1.0 HE3 A:TRP374 3.7 28.8 1.0 OE2 B:GLU438 3.7 46.1 1.0 O A:HOH615 3.8 26.3 1.0 OE1 B:GLU438 3.8 47.9 1.0 O B:HOH579 3.9 45.8 1.0 C40 A:6ON501 4.0 22.6 1.0 C45 A:6ON501 4.0 22.3 1.0 HG2 B:GLU438 4.0 45.6 1.0 CG B:GLU438 4.2 38.0 1.0 CB A:TRP374 4.3 20.9 1.0 CE3 A:TRP374 4.3 24.0 1.0 CB B:GLU438 4.3 32.3 1.0 HH2 B:TRP374 4.4 29.7 1.0 SD B:MET442 4.4 25.9 1.0 HB3 A:TRP374 4.5 25.1 1.0 CZ2 B:TRP374 4.5 24.3 1.0 C39 A:6ON501 4.5 21.2 1.0 O B:HOH599 4.6 57.7 1.0 HE1 B:HIS437 4.6 37.3 0.5 HD2 A:TYR377 4.6 30.1 1.0 CD2 A:TRP374 4.7 23.4 1.0 HE1 B:MET442 4.7 33.3 1.0 HB2 B:GLU438 4.7 38.8 1.0 CG A:TRP374 4.7 22.1 1.0 CH2 B:TRP374 4.8 24.8 1.0 H401 A:6ON501 4.9 27.1 1.0 H451 A:6ON501 4.9 26.7 1.0 H522 A:6ON501 5.0 24.0 1.0

Chlorine binding site 2 out of 2 in the Bivalent Bet Bromodomain Inhibition


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Bivalent Bet Bromodomain Inhibition within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:33.1 occ:1.00 CL2 A:6ON501 0.0 33.1 1.0 C67 A:6ON501 1.8 27.8 1.0 C66 A:6ON501 2.7 26.8 1.0 C69 A:6ON501 2.7 28.2 1.0 H661 A:6ON501 2.8 32.1 1.0 H691 A:6ON501 2.9 33.9 1.0 HE3 A:MET442 2.9 30.4 1.0 HA B:LEU385 2.9 26.2 1.0 HB3 A:GLU438 3.0 30.7 1.0 HE1 A:MET442 3.1 30.4 1.0 HB2 A:GLU438 3.3 30.7 1.0 O B:LEU385 3.4 23.1 1.0 O A:HOH628 3.4 27.2 1.0 CE A:MET442 3.4 25.3 1.0 CB A:GLU438 3.6 25.6 1.0 C B:LEU385 3.7 22.9 1.0 H131 A:6ON501 3.7 87.4 1.0 O B:ALA384 3.7 26.2 1.0 CA B:LEU385 3.7 21.9 1.0 HZ2 A:TRP374 3.9 29.7 1.0 C65 A:6ON501 4.0 26.3 1.0 C70 A:6ON501 4.0 28.7 1.0 HD23 B:LEU385 4.1 32.7 1.0 HG2 A:GLU438 4.1 35.3 1.0 HE2 A:MET442 4.3 30.4 1.0 SD A:MET442 4.3 24.7 1.0 CG A:GLU438 4.4 29.4 1.0 HB3 B:LEU385 4.4 27.7 1.0 C A:GLU438 4.5 24.4 1.0 HA A:VAL439 4.5 26.2 1.0 HD22 B:LEU385 4.5 32.7 1.0 O15 A:6ON501 4.5 70.1 1.0 C64 A:6ON501 4.5 26.1 1.0 N A:VAL439 4.6 23.2 1.0 HB A:VAL439 4.6 28.2 1.0 N B:GLY386 4.6 23.3 1.0 C B:ALA384 4.6 26.0 1.0 CZ2 A:TRP374 4.7 24.7 1.0 CA A:GLU438 4.7 24.3 1.0 N B:LEU385 4.7 23.0 1.0 CB B:LEU385 4.7 23.1 1.0 HA3 B:GLY386 4.7 30.7 1.0 H A:VAL439 4.7 27.8 1.0 C13 A:6ON501 4.7 72.8 1.0 CD2 B:LEU385 4.7 27.2 1.0 HH2 A:TRP374 4.8 30.6 1.0 O A:GLU438 4.8 24.5 1.0 H142 A:6ON501 4.9 85.7 1.0 H651 A:6ON501 4.9 31.5 1.0 H701 A:6ON501 4.9 34.4 1.0 HG3 A:MET442 4.9 26.9 1.0 CA A:VAL439 5.0 21.8 1.0 H111 A:6ON501 5.0 89.4 1.0 HE1 A:HIS437 5.0 48.6 1.0 C14 A:6ON501 5.0 71.4 1.0

M.Tanaka, J.M.Roberts, H.S.Seo, A.Souza, J.Paulk, T.G.Scott, S.L.Deangelo, S.Dhe-Paganon, J.E.Bradner. Design and Characterization of Bivalent Bet Inhibitors. Nat.Chem.Biol. V. 12 1089 2016.
ISSN: ESSN 1552-4469
PubMed: 27775715
DOI: 10.1038/NCHEMBIO.2209