Fluorine in PDB 7s4e: Crystal Structure of Ligand ACBI1 in Complex with Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb Complex

The structure of Crystal Structure of Ligand ACBI1 in Complex with Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb Complex, PDB code: 7s4e was solved by D.J.Macpherson, W.Sherman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.92 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.14, 116.57, 122.32, 90, 90, 90
R / Rfree (%)	21.9 / 25.9

The structure of Crystal Structure of Ligand ACBI1 in Complex with Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb Complex also contains other interesting chemical elements:

Sodium

(Na)

5 atoms

The binding sites of Fluorine atom in the Crystal Structure of Ligand ACBI1 in Complex with Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb Complex (pdb code 7s4e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Ligand ACBI1 in Complex with Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb Complex, PDB code: 7s4e:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Ligand ACBI1 in Complex with Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Ligand ACBI1 in Complex with Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F308 b:40.1 occ:1.00 F1 B:87A308 0.0 40.1 1.0 C18 B:87A308 1.4 37.0 1.0 C17 B:87A308 2.3 37.4 1.0 C19 B:87A308 2.5 41.0 1.0 N4 B:87A308 2.5 34.0 1.0 C20 B:87A308 2.5 41.2 1.0 OH B:TYR112 3.2 41.6 1.0 OD1 A:ASN1464 3.3 45.1 1.0 O A:PHE1463 3.3 43.1 1.0 O4 B:87A308 3.5 38.8 1.0 CE2 A:PHE1463 3.6 37.4 1.0 CA A:ASN1464 3.6 47.5 1.0 CZ B:TYR112 3.6 40.9 1.0 CD2 A:PHE1463 3.7 37.4 1.0 C16 B:87A308 3.9 36.5 1.0 C A:PHE1463 3.9 40.5 1.0 CG A:ASN1464 4.0 43.0 1.0 N A:ASN1464 4.0 42.5 1.0 CZ A:PHE1463 4.1 38.0 1.0 CE1 B:TYR112 4.1 39.9 1.0 O B:HOH404 4.2 51.5 1.0 CB A:ASN1464 4.2 44.9 1.0 C23 B:87A308 4.2 39.1 1.0 O3 B:87A308 4.3 34.2 1.0 CE2 B:TYR112 4.3 41.2 1.0 CG A:PHE1463 4.4 37.6 1.0 C15 B:87A308 4.5 36.0 1.0 C21 B:87A308 4.5 39.0 1.0 CE1 A:PHE1463 4.7 37.9 1.0 CD1 A:PHE1463 4.8 37.0 1.0 C A:ASN1464 4.8 54.3 1.0 C24 B:87A308 4.8 37.4 1.0 ND2 A:ASN1464 5.0 40.5 1.0 N A:LEU1465 5.0 51.3 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Ligand ACBI1 in Complex with Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Ligand ACBI1 in Complex with Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb Complex within 5.0Å range: probe atom residue distance (Å) B Occ F:F304 b:55.0 occ:1.00 F1 F:87A304 0.0 55.0 1.0 C18 F:87A304 1.4 52.9 1.0 C17 F:87A304 2.4 49.2 1.0 C19 F:87A304 2.5 54.8 1.0 C20 F:87A304 2.5 55.2 1.0 N4 F:87A304 2.6 49.5 1.0 ND2 E:ASN1464 3.0 59.6 1.0 O E:PHE1463 3.2 59.9 1.0 OH F:TYR112 3.3 52.4 1.0 CA E:ASN1464 3.4 63.1 1.0 CE2 E:PHE1463 3.4 58.7 1.0 O4 F:87A304 3.5 52.5 1.0 CD2 E:PHE1463 3.6 58.7 1.0 CZ F:TYR112 3.7 53.2 1.0 CG E:ASN1464 3.8 59.9 1.0 C E:PHE1463 3.8 59.6 1.0 N E:ASN1464 3.8 59.9 1.0 CB E:ASN1464 4.0 61.6 1.0 C16 F:87A304 4.0 48.0 1.0 CZ E:PHE1463 4.1 59.6 1.0 CE2 F:TYR112 4.1 53.2 1.0 C24 F:87A304 4.2 46.4 1.0 CG E:PHE1463 4.2 57.9 1.0 O3 F:87A304 4.4 45.8 1.0 CE1 F:TYR112 4.5 53.9 1.0 C E:ASN1464 4.6 67.5 1.0 C21 F:87A304 4.6 45.9 1.0 CE1 E:PHE1463 4.6 59.2 1.0 C15 F:87A304 4.7 46.7 1.0 CD1 E:PHE1463 4.7 58.8 1.0 OD1 E:ASN1464 4.7 57.7 1.0 N E:LEU1465 4.8 65.7 1.0 NH1 F:ARG69 4.9 63.3 1.0 N9 F:87A304 5.0 58.4 1.0 C23 F:87A304 5.0 44.4 1.0 CA E:PHE1463 5.0 59.4 1.0

B.Mostofian, T.Dixon, D.J.Macpherson, T.Dauzhenka, S.Lotz, D.Mcgee, S.Shechter, U.Shrestha, R.Wiewiora, Z.Mcdargh, F.Pei, J.Vieira-Ribeiro, T.Wilkerson, V.Sachdeva, N.Gao, J.Shourya, S.Sparks, Y.Li, A.Vinitsky, X.Zhang, J.Imbriglio, A.Evdokimov, L.Bergeron, A.Dickson, H.Xu, W.Sherman, J.A.Izaguirre. Atomic-Resolution Prediction Ofdegrader-Mediated Ternary Complex Structuresby Combining Molecular Simulations Withhydrogen Deuterium Exchange To Be Published.