Fluorine in PDB 8og6: Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 1

All present enzymatic activity of Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 1:
2.7.11.1;

The structure of Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 1, PDB code: 8og6 was solved by M.Schroeder, A.Vulpetti, M.Renatus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.68 / 2.25
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.228, 82.228, 237.782, 90, 90, 120
R / Rfree (%)	20.3 / 23.1

The binding sites of Fluorine atom in the Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 1 (pdb code 8og6). 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 Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 1, PDB code: 8og6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 1


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 Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1501 b:93.2 occ:1.00 F15 A:LQH1501 0.0 93.2 1.0 C10 A:LQH1501 1.3 95.4 1.0 HH11 A:ARG1298 2.4 70.6 1.0 C14 A:LQH1501 2.4 91.9 1.0 C5 A:LQH1501 2.4 91.7 1.0 HH21 A:ARG1225 2.4 85.0 1.0 NH1 A:ARG1298 2.8 69.5 1.0 HE A:ARG1225 2.9 81.4 1.0 C2 A:LQH1501 2.9 86.5 1.0 NH2 A:ARG1225 3.0 85.2 1.0 C6 A:LQH1501 3.0 77.4 1.0 HH12 A:ARG1298 3.0 70.7 1.0 NE A:ARG1225 3.3 83.2 1.0 CZ A:ARG1225 3.4 88.8 1.0 HH22 A:ARG1225 3.5 86.1 1.0 CZ A:ARG1298 3.6 72.9 1.0 HE A:ARG1298 3.6 68.6 1.0 C19 A:LQH1501 3.7 83.3 1.0 C11 A:LQH1501 3.7 82.6 1.0 HD22 A:LEU1313 3.8 53.2 1.0 HD21 A:LEU1313 3.9 53.6 1.0 NE A:ARG1298 3.9 68.5 1.0 HB2 A:PRO1329 3.9 58.1 1.0 N1 A:LQH1501 3.9 81.1 1.0 HZ A:PHE1330 4.1 49.8 1.0 C16 A:LQH1501 4.1 84.7 1.0 CD2 A:LEU1313 4.3 53.7 1.0 C12 A:LQH1501 4.3 76.0 1.0 HB3 A:PRO1329 4.4 58.1 1.0 HD3 A:ARG1225 4.5 71.8 1.0 HD23 A:LEU1313 4.5 54.1 1.0 CD A:ARG1225 4.5 74.2 1.0 NH2 A:ARG1298 4.5 73.4 1.0 NH1 A:ARG1225 4.5 85.9 1.0 CZ A:PHE1330 4.5 50.5 1.0 C4 A:LQH1501 4.6 72.9 1.0 CB A:PRO1329 4.6 58.7 1.0 HH22 A:ARG1298 4.7 72.8 1.0 HB3 A:ARG1225 4.8 46.7 1.0 HH12 A:ARG1225 4.9 87.3 1.0 C3 A:LQH1501 5.0 77.5 1.0 HE1 A:PHE1330 5.0 51.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 1


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 Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1502 b:68.1 occ:0.50 F15 A:LQH1502 0.0 68.1 0.5 C10 A:LQH1502 1.3 69.8 0.5 C4 A:LQH1502 2.2 69.6 0.5 O A:ARG1283 2.3 65.9 1.0 C14 A:LQH1502 2.4 67.5 0.5 C5 A:LQH1502 2.4 72.0 0.5 N1 A:LQH1502 2.8 73.6 0.5 C2 A:LQH1502 2.9 74.0 0.5 HA A:ARG1283 3.4 67.1 1.0 C A:ARG1283 3.4 64.6 1.0 C9 A:LQH1502 3.4 66.4 0.5 C19 A:LQH1502 3.6 67.0 0.5 C11 A:LQH1502 3.6 68.7 0.5 C3 A:LQH1502 3.9 74.9 0.5 CA A:ARG1283 3.9 67.0 1.0 C16 A:LQH1502 4.1 66.5 0.5 C6 A:LQH1502 4.1 72.7 0.5 N8 A:LQH1502 4.3 68.3 0.5 HA A:THR1284 4.4 61.5 1.0 O A:LEU1282 4.4 62.0 1.0 N A:THR1284 4.5 61.5 1.0 HB3 A:ARG1283 4.5 73.7 1.0 CB A:ARG1283 4.9 71.5 1.0 HE2 A:PHE1285 4.9 57.2 1.0 CA A:THR1284 5.0 59.5 1.0

A.Vulpetti, P.Holzer, N.Schmiedeberg, P.Imbach-Weese, C.Pissot-Soldermann, G.J.Hollingworth, T.Radimerski, C.R.Thoma, T.M.Stachyra, M.Wojtynek, M.Maschlej, S.Chau, A.Schuffenhauer, C.Fernandez, M.Schroder, M.Renatus. Discovery of New Binders For DCAF1, An Emerging Ligase Target in the Targeted Protein Degradation Field Acs Med.Chem.Lett. 2023.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.3C00104