Chlorine in PDB 7rrx: Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-19

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-19, PDB code: 7rrx was solved by J.Min, J.C.Nwachukwu, C.K.Min, J.W.Njeri, S.Srinivasan, E.S.Rangarajan, C.C.Nettles, S.Yan, R.Houtman, P.R.Griffin, T.Izard, B.S.Katzenellenbogen, J.A.Katzenellenbogen, K.W.Nettles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.14 / 1.78
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.776, 58.75, 94.438, 86.91, 74.81, 62.77
R / Rfree (%)	23.6 / 26.5

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-19 also contains other interesting chemical elements:

Fluorine

(F)

12 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-19 (pdb code 7rrx). 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 the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-19, PDB code: 7rrx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-19


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 the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-19 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:26.8 occ:1.00 O B:HOH749 2.9 18.0 1.0 NH1 B:ARG352 3.2 37.9 1.0 CD B:ARG352 3.9 40.2 1.0 CD2 B:LEU327 3.9 33.4 1.0 CD1 B:LEU327 4.0 35.3 1.0 CZ B:ARG352 4.2 38.7 1.0 CG B:LEU327 4.4 33.1 1.0 NE B:ARG352 4.5 39.7 1.0 CB B:LEU327 4.5 32.9 1.0 CB B:ARG352 4.7 35.9 1.0 CG B:ARG352 4.7 38.8 1.0 O B:HOH762 5.0 25.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-19


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 the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-19 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl602 b:24.1 occ:1.00 NH1 C:ARG352 3.1 28.8 1.0 O C:HOH760 3.2 22.2 1.0 CD C:ARG352 3.7 28.8 1.0 CD1 C:LEU327 3.9 29.5 1.0 CD2 C:LEU327 3.9 31.3 1.0 CZ C:ARG352 4.1 28.0 1.0 CG C:LEU327 4.3 29.5 1.0 NE C:ARG352 4.4 27.9 1.0 CB C:ARG352 4.5 25.8 1.0 CG C:ARG352 4.5 27.4 1.0 CB C:LEU327 4.5 29.7 1.0 O C:HOH759 4.9 20.9 1.0

J.Min, J.C.Nwachukwu, C.K.Min, J.W.Njeri, S.Srinivasan, E.S.Rangarajan, C.C.Nettles, V.Sanabria Guillen, Y.Ziegler, S.Yan, K.E.Carlson, Y.Hou, S.H.Kim, S.Novick, B.D.Pascal, R.Houtman, P.R.Griffin, T.Izard, B.S.Katzenellenbogen, J.A.Katzenellenbogen, K.W.Nettles. Dual-Mechanism Estrogen Receptor Inhibitors. Proc.Natl.Acad.Sci.Usa V. 118 2021.
ISSN: ESSN 1091-6490
PubMed: 34452998
DOI: 10.1073/PNAS.2101657118