Fluorine in PDB 8g1p: Co-Crystal Structure of Compound 11 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb

The structure of Co-Crystal Structure of Compound 11 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb, PDB code: 8g1p was solved by S.Ghimire Rijal, R.P.Wurz, A.Vaish, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.81 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.523, 115.672, 119.654, 90, 90, 90
R / Rfree (%)	20.9 / 27

The binding sites of Fluorine atom in the Co-Crystal Structure of Compound 11 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb (pdb code 8g1p). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Co-Crystal Structure of Compound 11 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb, PDB code: 8g1p:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Co-Crystal Structure of Compound 11 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 Co-Crystal Structure of Compound 11 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:32.9 occ:1.00 F34 C:FWZ301 0.0 32.9 1.0 C32 C:FWZ301 1.4 37.7 1.0 C36 C:FWZ301 2.5 34.7 1.0 C35 C:FWZ301 2.5 38.1 1.0 C31 C:FWZ301 2.5 35.4 1.0 N1 C:FWZ301 2.9 32.4 1.0 O G:PHE1463 3.0 35.5 1.0 OH C:TYR112 3.2 30.5 1.0 CA G:ASN1464 3.4 31.9 1.0 ND2 G:ASN1464 3.5 34.3 1.0 CZ C:TYR112 3.5 32.6 1.0 O33 C:FWZ301 3.6 35.8 1.0 CE2 G:PHE1463 3.7 36.8 1.0 C G:PHE1463 3.8 33.0 1.0 CD2 G:PHE1463 3.8 36.1 1.0 CG G:ASN1464 3.9 35.4 1.0 CE2 C:TYR112 3.9 36.1 1.0 N G:ASN1464 4.0 31.2 1.0 CB G:ASN1464 4.1 34.3 1.0 CZ G:PHE1463 4.1 35.1 1.0 CE1 C:TYR112 4.3 35.0 1.0 C2 C:FWZ301 4.3 32.4 1.0 C G:ASN1464 4.3 36.4 1.0 O G:ASN1464 4.4 35.4 1.0 CG G:PHE1463 4.4 43.0 1.0 O9 C:FWZ301 4.5 30.8 1.0 OD1 G:ASN1464 4.6 36.8 1.0 CE1 G:PHE1463 4.7 41.5 1.0 C5 C:FWZ301 4.7 27.4 1.0 NH1 C:ARG69 4.8 34.3 1.0 C4 C:FWZ301 4.8 31.3 1.0 CD1 G:PHE1463 4.8 39.5 1.0 CD2 C:TYR112 4.8 31.4 1.0

Fluorine binding site 2 out of 2 in the Co-Crystal Structure of Compound 11 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 Co-Crystal Structure of Compound 11 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:36.6 occ:1.00 F34 F:FWZ301 0.0 36.6 1.0 C32 F:FWZ301 1.4 33.9 1.0 C36 F:FWZ301 2.5 31.4 1.0 C35 F:FWZ301 2.5 30.5 1.0 C31 F:FWZ301 2.5 31.2 1.0 O H:PHE1463 2.7 37.4 1.0 N1 F:FWZ301 2.9 27.5 1.0 CA H:ASN1464 3.3 35.4 1.0 OH F:TYR112 3.3 33.9 1.0 C H:PHE1463 3.4 34.0 1.0 ND2 H:ASN1464 3.6 36.0 1.0 O33 F:FWZ301 3.6 35.1 1.0 CE2 H:PHE1463 3.6 30.2 1.0 CD2 H:PHE1463 3.6 35.4 1.0 CZ F:TYR112 3.7 29.7 1.0 N H:ASN1464 3.7 29.9 1.0 CZ H:PHE1463 3.9 33.5 1.0 CG H:ASN1464 4.0 34.9 1.0 CG H:PHE1463 4.1 37.9 1.0 CB H:ASN1464 4.1 31.7 1.0 CE1 F:TYR112 4.1 25.2 1.0 C H:ASN1464 4.2 36.8 1.0 CE1 H:PHE1463 4.3 34.9 1.0 CE2 F:TYR112 4.3 28.6 1.0 C2 F:FWZ301 4.3 28.3 1.0 O H:ASN1464 4.3 39.4 1.0 CD1 H:PHE1463 4.4 39.5 1.0 O9 F:FWZ301 4.6 31.5 1.0 CA H:PHE1463 4.6 39.5 1.0 NH1 F:ARG69 4.6 38.7 1.0 C5 F:FWZ301 4.8 29.8 1.0 CB H:PHE1463 4.8 33.5 1.0 OD1 H:ASN1464 4.9 34.9 1.0 C4 F:FWZ301 4.9 31.5 1.0

R.P.Wurz, H.Rui, K.Dellamaggiore, S.Ghimire-Rijal, K.Choi, K.Smither, A.Amegadzie, N.Chen, X.Li, A.Banerjee, Q.Chen, D.Mohl, A.Vaish. Affinity and Cooperativity Modulate Ternary Complex Formation to Drive Targeted Protein Degradation. Nat Commun V. 14 4177 2023.
ISSN: ESSN 2041-1723
PubMed: 37443112
DOI: 10.1038/S41467-023-39904-5