Chlorine in PDB 8og9: Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 4

All present enzymatic activity of Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 4:
2.7.11.1;

The structure of Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 4, PDB code: 8og9 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)	53.28 / 2.95
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.981, 82.981, 237.602, 90, 90, 120
R / Rfree (%)	19.1 / 24

The binding sites of Chlorine atom in the Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 4 (pdb code 8og9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 4, PDB code: 8og9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1501 b:69.6 occ:1.00 CL22 A:VM31501 0.0 69.6 1.0 C19 A:VM31501 1.7 60.7 1.0 HG3 A:ARG1298 2.6 66.0 1.0 C14 A:VM31501 2.7 62.2 1.0 C13 A:VM31501 2.7 58.0 1.0 HG2 A:ARG1225 2.8 56.6 1.0 HD22 A:LEU1313 3.2 55.3 1.0 HB2 A:ARG1298 3.4 63.9 1.0 HD11 A:ILE1262 3.5 50.1 1.0 HD13 A:ILE1262 3.5 50.5 1.0 CG A:ARG1298 3.5 65.7 1.0 HD12 A:LEU1313 3.7 56.4 1.0 CG A:ARG1225 3.7 57.0 1.0 HD12 A:ILE1262 3.7 50.7 1.0 CD1 A:ILE1262 3.8 50.6 1.0 HG3 A:ARG1225 3.9 56.2 1.0 HB3 A:ARG1225 3.9 54.2 1.0 CB A:ARG1298 3.9 64.0 1.0 C9 A:VM31501 4.0 59.3 1.0 C8 A:VM31501 4.0 57.9 1.0 HG2 A:ARG1298 4.1 66.1 1.0 O A:HOH1606 4.1 16.4 1.0 HE1 A:PHE1330 4.1 52.7 1.0 CD2 A:LEU1313 4.1 56.0 1.0 HD2 A:ARG1298 4.1 69.2 1.0 HA A:ARG1298 4.2 61.3 1.0 CD A:ARG1298 4.4 69.0 1.0 CB A:ARG1225 4.4 54.4 1.0 HG A:LEU1313 4.4 56.3 1.0 HE A:ARG1298 4.5 74.3 1.0 CA A:ARG1298 4.5 61.4 1.0 C3 A:VM31501 4.5 58.3 1.0 CD1 A:LEU1313 4.5 57.0 1.0 HD23 A:LEU1313 4.5 55.9 1.0 CG A:LEU1313 4.6 56.8 1.0 HD21 A:LEU1313 4.7 56.4 1.0 HZ A:PHE1330 4.7 52.0 1.0 HD3 A:ARG1225 4.7 60.8 1.0 HB3 A:ARG1298 4.8 63.7 1.0 NE A:ARG1298 4.8 74.4 1.0 CD A:ARG1225 4.8 60.3 1.0 O A:ARG1225 4.8 51.8 1.0 N A:ARG1298 4.9 60.1 1.0 CE1 A:PHE1330 4.9 52.3 1.0 HB2 A:ARG1225 4.9 55.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1502 b:74.2 occ:1.00 CL22 A:VM31502 0.0 74.2 1.0 C19 A:VM31502 1.7 75.0 1.0 C13 A:VM31502 2.7 73.7 1.0 C14 A:VM31502 2.8 72.7 1.0 O A:LEU1117 3.0 46.5 1.0 HE1 A:MET1109 3.4 69.4 1.0 HB3 A:LEU1117 3.5 52.3 1.0 HB2 A:TYR1131 3.5 41.6 1.0 HA A:SER1130 3.6 45.0 1.0 C A:LEU1117 3.6 46.2 1.0 HB3 A:TYR1131 3.7 40.7 1.0 HB3 A:ALA1129 3.8 48.7 1.0 HA A:LYS1118 3.9 45.3 1.0 C A:SER1130 3.9 43.4 1.0 N A:TYR1131 4.0 40.5 1.0 C8 A:VM31502 4.0 74.8 1.0 CA A:SER1130 4.0 45.5 1.0 N A:SER1130 4.0 46.6 1.0 CB A:TYR1131 4.1 41.3 1.0 C9 A:VM31502 4.1 74.8 1.0 H A:TYR1131 4.1 40.5 1.0 HB2 A:LEU1117 4.1 52.2 1.0 HE2 A:PHE1170 4.1 54.5 1.0 N A:LYS1118 4.2 44.0 1.0 HB2 A:LEU1119 4.2 47.3 1.0 CB A:LEU1117 4.2 51.8 1.0 CE A:MET1109 4.2 69.0 1.0 CE2 A:PHE1170 4.3 54.7 1.0 H A:SER1130 4.3 47.1 1.0 O A:SER1130 4.3 44.8 1.0 C A:ALA1129 4.3 47.2 1.0 HB1 A:ALA1129 4.3 49.3 1.0 H A:LEU1119 4.3 44.7 1.0 HE3 A:MET1109 4.3 69.5 1.0 HD2 A:PHE1170 4.4 56.0 1.0 CD2 A:PHE1170 4.4 55.4 1.0 CA A:LYS1118 4.4 44.8 1.0 HE2 A:MET1109 4.5 68.5 1.0 O A:ALA1129 4.5 48.5 1.0 CA A:LEU1117 4.5 48.1 1.0 CB A:ALA1129 4.5 49.5 1.0 C3 A:VM31502 4.5 78.6 1.0 N A:LEU1119 4.6 44.1 1.0 CA A:TYR1131 4.7 40.5 1.0 C A:LYS1118 4.7 43.8 1.0 H A:LYS1118 4.7 44.2 1.0 CZ A:PHE1170 4.8 54.8 1.0 H A:LEU1117 4.8 47.6 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