Fluorine in PDB 6hay: Crystal Structure of Protac 1 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb

The structure of Crystal Structure of Protac 1 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb, PDB code: 6hay was solved by M.Roy, G.Bader, E.Diers, N.Trainor, W.Farnaby, A.Ciulli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.33 / 2.24
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.725, 117.260, 121.557, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 22.3

The binding sites of Fluorine atom in the Crystal Structure of Protac 1 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb (pdb code 6hay). 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 Protac 1 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb, PDB code: 6hay:
Jump to Fluorine binding site number: 1; 2;

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


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 Protac 1 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:42.0 occ:1.00 F34 B:FX8301 0.0 42.0 1.0 C32 B:FX8301 1.4 42.8 1.0 C35 B:FX8301 2.4 41.3 1.0 C36 B:FX8301 2.4 42.9 1.0 C31 B:FX8301 2.5 44.4 1.0 N1 B:FX8301 2.6 43.3 1.0 OH B:TYR112 3.1 45.9 1.0 OD1 A:ASN1464 3.4 48.2 1.0 O A:PHE1463 3.4 47.7 1.0 CA A:ASN1464 3.5 42.9 1.0 CZ B:TYR112 3.5 46.4 1.0 O33 B:FX8301 3.6 44.3 1.0 CE2 A:PHE1463 3.6 50.7 1.0 CD2 A:PHE1463 3.8 48.5 1.0 CE1 B:TYR112 3.9 35.6 1.0 CG A:ASN1464 4.0 53.4 1.0 C2 B:FX8301 4.0 42.0 1.0 C A:PHE1463 4.1 47.1 1.0 CB A:ASN1464 4.1 42.8 1.0 N A:ASN1464 4.1 43.9 1.0 O A:ASN1464 4.1 47.7 1.0 CZ A:PHE1463 4.2 50.0 1.0 O9 B:FX8301 4.2 40.1 1.0 CE2 B:TYR112 4.2 41.1 1.0 C A:ASN1464 4.3 47.4 1.0 C6 B:FX8301 4.4 40.2 1.0 C4 B:FX8301 4.6 43.7 1.0 CG A:PHE1463 4.6 47.4 1.0 C3 B:FX8301 4.7 39.9 1.0 CE1 A:PHE1463 4.8 52.2 1.0 CD1 B:TYR112 4.9 37.3 1.0 ND2 A:ASN1464 5.0 39.4 1.0

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


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 Protac 1 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb within 5.0Å range: probe atom residue distance (Å) B Occ F:F301 b:40.0 occ:1.00 F34 F:FX8301 0.0 40.0 1.0 C32 F:FX8301 1.4 37.3 1.0 C35 F:FX8301 2.4 34.2 1.0 C36 F:FX8301 2.4 32.4 1.0 C31 F:FX8301 2.5 40.0 1.0 N1 F:FX8301 2.7 39.7 1.0 O E:PHE1463 3.1 41.8 1.0 OH F:TYR112 3.2 39.9 1.0 CA E:ASN1464 3.4 35.0 1.0 OD1 E:ASN1464 3.5 45.7 1.0 CE2 E:PHE1463 3.6 42.2 1.0 CZ F:TYR112 3.6 40.7 1.0 O33 F:FX8301 3.6 42.7 1.0 CD2 E:PHE1463 3.7 39.3 1.0 C E:PHE1463 3.8 40.0 1.0 N E:ASN1464 4.0 34.5 1.0 CG E:ASN1464 4.0 50.3 1.0 CE1 F:TYR112 4.1 34.2 1.0 C2 F:FX8301 4.1 40.9 1.0 CZ E:PHE1463 4.1 40.5 1.0 CB E:ASN1464 4.2 33.5 1.0 O E:ASN1464 4.2 41.4 1.0 O9 F:FX8301 4.2 44.3 1.0 CE2 F:TYR112 4.2 36.6 1.0 C E:ASN1464 4.3 41.2 1.0 CG E:PHE1463 4.3 37.5 1.0 C6 F:FX8301 4.4 35.9 1.0 O E:HOH1506 4.5 42.0 1.0 C4 F:FX8301 4.6 43.9 1.0 CE1 E:PHE1463 4.7 40.7 1.0 C3 F:FX8301 4.8 40.2 1.0 CD1 E:PHE1463 4.8 39.6 1.0 CD1 F:TYR112 4.9 35.6 1.0 ND2 E:ASN1464 5.0 34.6 1.0 NH1 F:ARG69 5.0 40.2 1.0 CA E:PHE1463 5.0 34.3 1.0

W.Farnaby, M.Koegl, M.J.Roy, C.Whitworth, E.Diers, N.Trainor, D.Zollman, S.Steurer, J.Karolyi-Oezguer, C.Riedmueller, T.Gmaschitz, J.Wachter, C.Dank, M.Galant, B.Sharps, K.Rumpel, E.Traxler, T.Gerstberger, R.Schnitzer, O.Petermann, P.Greb, H.Weinstabl, G.Bader, A.Zoephel, A.Weiss-Puxbaum, K.Ehrenhofer-Wolfer, S.Wohrle, G.Boehmelt, J.Rinnenthal, H.Arnhof, N.Wiechens, M.Y.Wu, T.Owen-Hughes, P.Ettmayer, M.Pearson, D.B.Mcconnell, A.Ciulli. Baf Complex Vulnerabilities in Cancer Demonstrated Via Structure-Based Protac Design. Nat.Chem.Biol. V. 15 672 2019.
ISSN: ESSN 1552-4469
PubMed: 31178587
DOI: 10.1038/S41589-019-0294-6