Fluorine in PDB 6hax: Crystal Structure of Protac 2 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb

The structure of Crystal Structure of Protac 2 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb, PDB code: 6hax 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)	34.41 / 2.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.508, 116.241, 120.596, 90.00, 90.00, 90.00
R / Rfree (%)	23.2 / 26.8

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

Fluorine binding site 1 out of 2 in the Crystal Structure of Protac 2 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 2 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:30.2 occ:1.00 F34 B:FWZ301 0.0 30.2 1.0 C32 B:FWZ301 1.4 31.2 1.0 C35 B:FWZ301 2.4 34.3 1.0 C31 B:FWZ301 2.4 31.0 1.0 C36 B:FWZ301 2.4 33.1 1.0 N1 B:FWZ301 2.6 32.1 1.0 O A:PHE1463 3.2 36.2 1.0 OH B:TYR112 3.3 44.5 1.0 OD1 A:ASN1464 3.5 34.2 1.0 CE2 A:PHE1463 3.5 38.2 1.0 O33 B:FWZ301 3.6 33.3 1.0 CZ B:TYR112 3.7 39.1 1.0 CA A:ASN1464 3.7 34.5 1.0 CD2 A:PHE1463 3.7 36.5 1.0 C A:PHE1463 3.9 36.8 1.0 CZ A:PHE1463 3.9 36.8 1.0 CE1 B:TYR112 4.0 32.1 1.0 C2 B:FWZ301 4.0 31.9 1.0 N A:ASN1464 4.2 34.0 1.0 CG A:ASN1464 4.2 41.3 1.0 O9 B:FWZ301 4.2 37.4 1.0 CG A:PHE1463 4.3 35.2 1.0 CE2 B:TYR112 4.4 30.2 1.0 O A:HOH1601 4.4 36.0 1.0 CB A:ASN1464 4.4 37.3 1.0 CE1 A:PHE1463 4.4 37.8 1.0 C7 B:FWZ301 4.4 29.1 1.0 O A:ASN1464 4.5 37.2 1.0 C A:ASN1464 4.5 39.1 1.0 C4 B:FWZ301 4.5 34.7 1.0 CD1 A:PHE1463 4.7 36.5 1.0 C3 B:FWZ301 4.7 31.0 1.0 C6 B:FWZ301 4.9 30.5 1.0 CD1 B:TYR112 4.9 31.1 1.0 NH1 B:ARG69 4.9 39.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Protac 2 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 2 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:34.2 occ:1.00 F34 F:FWZ301 0.0 34.2 1.0 C32 F:FWZ301 1.4 36.4 1.0 C35 F:FWZ301 2.4 37.6 1.0 C36 F:FWZ301 2.4 36.0 1.0 C31 F:FWZ301 2.5 37.4 1.0 N1 F:FWZ301 2.6 35.8 1.0 OH F:TYR112 3.2 41.2 1.0 OD1 E:ASN1464 3.4 35.9 1.0 O E:PHE1463 3.5 37.4 1.0 CZ F:TYR112 3.5 38.1 1.0 O33 F:FWZ301 3.6 37.8 1.0 CA E:ASN1464 3.7 38.9 1.0 CE2 E:PHE1463 3.7 43.6 1.0 CE1 F:TYR112 3.9 31.8 1.0 CD2 E:PHE1463 4.0 41.1 1.0 C2 F:FWZ301 4.0 35.9 1.0 CG E:ASN1464 4.1 38.3 1.0 O9 F:FWZ301 4.1 37.9 1.0 CE2 F:TYR112 4.1 32.0 1.0 C E:PHE1463 4.2 39.7 1.0 CZ E:PHE1463 4.2 41.9 1.0 O E:ASN1464 4.3 43.8 1.0 N E:ASN1464 4.3 38.9 1.0 CB E:ASN1464 4.4 35.9 1.0 C E:ASN1464 4.4 44.0 1.0 C7 F:FWZ301 4.5 32.7 1.0 C4 F:FWZ301 4.5 38.4 1.0 O F:HOH407 4.6 38.0 1.0 CG E:PHE1463 4.7 39.5 1.0 CD1 F:TYR112 4.8 32.2 1.0 C3 F:FWZ301 4.8 34.1 1.0 CE1 E:PHE1463 4.8 42.8 1.0 NH1 F:ARG69 4.9 40.7 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