Chlorine in PDB 7s3p: BD2 Domain of Human BRD3 Bound to Physachenolide C

The structure of BD2 Domain of Human BRD3 Bound to Physachenolide C, PDB code: 7s3p was solved by N.C.Horton, E.Chapman, J.Sivinski, C.Zerio, N.Ghadirian, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.49 / 2.89
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	101.448, 158.535, 293.233, 90, 90, 90
R / Rfree (%)	20.7 / 24

The binding sites of Chlorine atom in the BD2 Domain of Human BRD3 Bound to Physachenolide C (pdb code 7s3p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the BD2 Domain of Human BRD3 Bound to Physachenolide C, PDB code: 7s3p:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the BD2 Domain of Human BRD3 Bound to Physachenolide C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of BD2 Domain of Human BRD3 Bound to Physachenolide C within 5.0Å range: probe atom residue distance (Å) B Occ K:Cl502 b:67.1 occ:1.00 NH2 K:ARG381 3.8 44.4 1.0 NH1 K:ARG381 4.0 42.7 1.0 OG J:SER385 4.2 46.2 1.0 CZ K:ARG381 4.3 53.4 1.0 OE1 K:GLN374 4.3 64.3 1.0 NE2 K:GLN374 4.5 65.8 1.0 CE2 K:PHE412 4.6 38.5 1.0 CB J:ARG381 4.8 58.9 1.0 N J:LEU382 4.8 40.4 1.0 CB J:SER385 4.8 43.5 1.0 CD K:GLN374 4.8 61.8 1.0 CA J:LEU382 4.9 44.3 1.0 C J:ARG381 4.9 44.6 1.0

Chlorine binding site 2 out of 6 in the BD2 Domain of Human BRD3 Bound to Physachenolide C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of BD2 Domain of Human BRD3 Bound to Physachenolide C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:70.4 occ:1.00 NH2 H:ARG381 2.9 32.9 1.0 OG A:SER385 3.2 55.3 1.0 CZ H:ARG381 3.9 38.6 1.0 NH1 H:ARG381 3.9 45.5 1.0 NE2 H:GLN374 4.0 58.6 1.0 CB A:SER385 4.1 28.0 1.0 CE2 H:PHE412 4.2 52.8 1.0 CD2 H:PHE412 4.5 39.5 1.0 O A:ARG381 4.5 34.5 1.0 CB A:ARG381 4.6 45.4 1.0 C A:ARG381 4.7 31.2 1.0 N A:LEU382 4.8 36.1 1.0 CA A:LEU382 4.9 37.6 1.0

Chlorine binding site 3 out of 6 in the BD2 Domain of Human BRD3 Bound to Physachenolide C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of BD2 Domain of Human BRD3 Bound to Physachenolide C within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl502 b:73.2 occ:1.00 NH2 C:ARG381 3.3 36.8 1.0 NH1 C:ARG381 3.7 22.6 1.0 CZ C:ARG381 3.9 39.5 1.0 OE1 C:GLN374 4.5 72.8 1.0 CE2 C:PHE412 4.7 37.6 1.0

Chlorine binding site 4 out of 6 in the BD2 Domain of Human BRD3 Bound to Physachenolide C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of BD2 Domain of Human BRD3 Bound to Physachenolide C within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl501 b:85.3 occ:1.00 NH1 A:ARG363 2.9 64.2 1.0 O F:MET365 2.9 69.1 1.0 CE F:MET365 3.2 67.9 1.0 C F:MET365 3.7 58.5 1.0 CZ A:ARG363 3.8 65.6 1.0 CB F:MET365 4.2 50.7 1.0 OD1 F:ASP316 4.2 89.8 1.0 CA F:MET365 4.2 49.7 1.0 SD F:MET365 4.2 73.0 1.0 CD A:ARG363 4.3 63.4 1.0 NE A:ARG363 4.3 61.1 1.0 CG F:ASP316 4.5 83.9 1.0 CG F:ARG368 4.5 53.8 1.0 N F:ASP366 4.6 61.1 1.0 NH2 A:ARG363 4.6 61.2 1.0 OD2 F:ASP316 4.8 93.1 1.0 CG F:MET365 4.8 56.3 1.0 CA F:ASP366 4.8 48.0 1.0 O F:LEU312 4.9 38.7 1.0 CA F:ARG368 5.0 58.9 1.0

Chlorine binding site 5 out of 6 in the BD2 Domain of Human BRD3 Bound to Physachenolide C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of BD2 Domain of Human BRD3 Bound to Physachenolide C within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl502 b:69.6 occ:1.00 NH1 G:ARG381 3.8 31.7 1.0 NH2 G:ARG381 3.8 39.2 1.0 NE2 G:GLN374 3.9 50.0 1.0 OE1 G:GLN374 4.0 70.0 1.0 CE2 G:PHE412 4.1 44.1 1.0 CZ G:ARG381 4.2 34.3 1.0 CD G:GLN374 4.4 56.7 1.0 CD2 G:PHE412 4.9 34.7 1.0

Chlorine binding site 6 out of 6 in the BD2 Domain of Human BRD3 Bound to Physachenolide C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of BD2 Domain of Human BRD3 Bound to Physachenolide C within 5.0Å range: probe atom residue distance (Å) B Occ I:Cl502 b:67.4 occ:1.00 NH2 I:ARG381 3.8 32.6 1.0 NE2 I:GLN374 4.3 51.0 1.0 NH1 I:ARG381 4.3 28.3 1.0 CZ I:ARG381 4.5 35.1 1.0 OE1 I:GLN374 4.5 72.2 1.0 CE1 I:PHE412 4.7 44.8 1.0 CD I:GLN374 4.9 57.1 1.0

C.J.Zerio, J.Sivinski, E.M.K.Wijeratne, Y.M.Xu, D.T.Ngo, A.J.Ambrose, L.Villa-Celis, N.Ghadirian, M.W.Clarkson, D.D.Zhang, N.C.Horton, A.A.L.Gunatilaka, R.Fromme, E.Chapman. Physachenolide C Is A Potent, Selective Bet Inhibitor. J.Med.Chem. 2022.
ISSN: ISSN 0022-2623
PubMed: 36577036
DOI: 10.1021/ACS.JMEDCHEM.2C01770