Chlorine in PDB 7rry: Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-20

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-20, PDB code: 7rry 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)	90.13 / 1.87
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.416, 59.119, 93.522, 86.54, 74.98, 63.19
R / Rfree (%)	20.7 / 23.6

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-20 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-20 (pdb code 7rry). 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-20, PDB code: 7rry:
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-20


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-20 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:34.1 occ:1.00 O B:HOH735 3.1 22.4 1.0 O B:HOH736 3.1 24.0 1.0 NH1 B:ARG352 3.2 36.9 1.0 CD2 B:LEU327 3.8 35.6 1.0 CD B:ARG352 3.8 36.8 1.0 CD1 B:LEU327 4.1 34.9 1.0 CZ B:ARG352 4.3 35.4 1.0 CG B:LEU327 4.3 32.6 1.0 CB B:LEU327 4.4 34.5 1.0 CB B:ARG352 4.5 33.9 1.0 NE B:ARG352 4.5 37.3 1.0 CG B:ARG352 4.6 35.4 1.0 O B:HOH739 4.9 28.0 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-20


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-20 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl602 b:34.8 occ:1.00 O C:HOH746 3.2 24.5 1.0 NH1 C:ARG352 3.3 35.9 1.0 CD C:ARG352 3.6 33.8 1.0 CD2 C:LEU327 4.0 30.3 1.0 CD1 C:LEU327 4.2 31.1 1.0 CZ C:ARG352 4.2 34.0 1.0 CB C:ARG352 4.3 31.5 1.0 NE C:ARG352 4.4 35.8 1.0 CG C:ARG352 4.4 31.9 1.0 CG C:LEU327 4.5 28.0 1.0 CB C:LEU327 4.7 31.1 1.0 O C:HOH735 4.8 31.7 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