Chlorine in PDB 8ogc: Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 11

All present enzymatic activity of Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 11:
2.7.11.1;

The structure of Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 11, PDB code: 8ogc 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)	70.89 / 2.09
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.74, 81.74, 234.101, 90, 90, 120
R / Rfree (%)	17.1 / 20.2

The structure of Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 11 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 11 (pdb code 8ogc). 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 11, PDB code: 8ogc:
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 11


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 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1506 b:34.0 occ:1.00 CL24 A:VMZ1506 0.0 34.0 1.0 C16 A:VMZ1506 1.7 29.0 1.0 C17 A:VMZ1506 2.6 27.0 1.0 C15 A:VMZ1506 2.7 28.5 1.0 HB2 A:ARG1298 3.0 33.8 1.0 HD13 A:ILE1262 3.0 25.7 1.0 HD22 A:LEU1313 3.1 32.7 1.0 HB3 A:ARG1225 3.2 29.1 1.0 HO2 A:EDO1505 3.2 33.9 1.0 HG3 A:ARG1225 3.3 32.7 1.0 HD12 A:ILE1262 3.3 26.2 1.0 HD11 A:ILE1262 3.4 25.6 1.0 CD1 A:ILE1262 3.4 26.0 1.0 HE1 A:PHE1330 3.5 33.5 1.0 H22 A:EDO1505 3.6 36.5 1.0 HD2 A:ARG1298 3.6 37.8 1.0 HD12 A:LEU1313 3.6 33.2 1.0 HB2 A:ARG1225 3.7 29.6 1.0 CB A:ARG1225 3.8 29.8 1.0 HG3 A:ARG1298 3.8 35.3 1.0 CB A:ARG1298 3.8 33.8 1.0 H12 A:EDO1505 3.9 38.5 1.0 C18 A:VMZ1506 3.9 29.0 1.0 CD2 A:LEU1313 3.9 33.4 1.0 O2 A:EDO1505 4.0 32.5 1.0 HG A:LEU1313 4.0 32.7 1.0 CG A:ARG1225 4.0 32.5 1.0 C14 A:VMZ1506 4.0 29.9 1.0 HD23 A:LEU1313 4.1 33.1 1.0 C2 A:EDO1505 4.1 37.5 1.0 HA A:ARG1298 4.2 32.3 1.0 HZ A:PHE1330 4.2 33.7 1.0 CG A:ARG1298 4.2 34.6 1.0 CG A:LEU1313 4.3 33.2 1.0 CE1 A:PHE1330 4.3 33.4 1.0 CD A:ARG1298 4.4 39.2 1.0 CD1 A:LEU1313 4.4 34.0 1.0 CA A:ARG1298 4.4 32.8 1.0 C13 A:VMZ1506 4.5 28.3 1.0 C1 A:EDO1505 4.5 38.7 1.0 HD2 A:ARG1225 4.6 35.1 1.0 HB3 A:ARG1298 4.6 34.0 1.0 H A:ARG1298 4.6 31.9 1.0 N A:ARG1298 4.6 31.8 1.0 CZ A:PHE1330 4.7 34.6 1.0 HD21 A:LEU1313 4.7 33.5 1.0 HG2 A:ARG1225 4.7 33.2 1.0 HA A:ILE1262 4.7 25.1 1.0 O A:ARG1225 4.8 25.1 1.0 CD A:ARG1225 4.8 35.7 1.0 CG1 A:ILE1262 4.9 26.3 1.0 HD11 A:LEU1313 4.9 34.0 1.0 H11 A:EDO1505 5.0 38.5 1.0 HD3 A:ARG1298 5.0 38.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human DCAF1 WD40 Repeats (Q1250L) in Complex with Compound 11


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 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1507 b:59.9 occ:1.00 CL24 A:VMZ1507 0.0 59.9 1.0 C16 A:VMZ1507 1.7 57.4 1.0 HG A:LEU1117 2.6 26.7 0.5 C17 A:VMZ1507 2.7 47.2 1.0 HD23 A:LEU1117 2.7 27.3 0.5 C15 A:VMZ1507 2.7 50.4 1.0 O A:LEU1117 3.2 26.4 0.5 O A:LEU1117 3.2 25.1 0.5 HB2 A:TYR1131 3.3 27.4 1.0 CG A:LEU1117 3.3 26.0 0.5 CD2 A:LEU1117 3.4 27.0 0.5 HB3 A:LEU1117 3.4 28.8 0.5 HB3 A:LEU1117 3.4 25.6 0.5 H A:TYR1131 3.6 26.9 1.0 HB3 A:TYR1131 3.6 26.5 1.0 HA A:LYS1118 3.6 28.1 1.0 HA A:SER1130 3.7 30.9 1.0 C A:LEU1117 3.7 25.2 0.5 C A:LEU1117 3.7 26.8 0.5 N A:TYR1131 3.7 26.7 1.0 HB2 A:LEU1117 3.8 28.9 0.5 HD22 A:LEU1117 3.8 26.9 0.5 C A:SER1130 3.8 30.0 1.0 CB A:LEU1117 3.8 25.3 0.5 CB A:TYR1131 3.9 26.8 1.0 C18 A:VMZ1507 4.0 49.6 1.0 N A:SER1130 4.0 32.2 1.0 CA A:SER1130 4.0 31.8 1.0 C14 A:VMZ1507 4.0 53.5 1.0 CB A:LEU1117 4.0 28.8 0.5 HB3 A:ALA1129 4.1 34.7 1.0 N A:LYS1118 4.1 25.6 1.0 HB1 A:ALA1129 4.1 35.1 1.0 HD21 A:LEU1117 4.2 26.5 0.5 HB2 A:LEU1119 4.2 37.3 1.0 H A:SER1130 4.2 32.9 1.0 CA A:LYS1118 4.2 27.4 1.0 O A:ALA1129 4.2 32.6 1.0 C A:ALA1129 4.3 33.1 1.0 H A:LEU1119 4.3 31.3 1.0 HE2 A:PHE1170 4.3 32.5 1.0 CE2 A:PHE1170 4.4 33.1 1.0 CA A:LEU1117 4.4 24.5 0.5 CA A:TYR1131 4.4 26.9 1.0 O A:SER1130 4.5 29.5 1.0 C A:LYS1118 4.5 28.6 1.0 C13 A:VMZ1507 4.5 56.0 1.0 CA A:LEU1117 4.5 27.3 0.5 N A:LEU1119 4.5 31.1 1.0 CB A:ALA1129 4.5 35.6 1.0 CD1 A:LEU1117 4.6 26.4 0.5 CD2 A:PHE1170 4.6 33.5 1.0 HD2 A:PHE1170 4.7 33.8 1.0 H A:LYS1118 4.7 25.6 1.0 HB2 A:LEU1117 4.7 24.8 0.5 HE2 A:MET1109 4.7 49.1 1.0 HD12 A:LEU1117 4.7 26.4 0.5 HD13 A:LEU1117 4.8 33.0 0.5 CZ A:PHE1170 4.9 31.7 1.0 H A:LEU1117 4.9 28.0 0.5 HD11 A:LEU1117 4.9 26.1 0.5 HE3 A:MET1109 5.0 50.2 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