Chlorine in PDB 5kd9: Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with An N-Trifluoroethyl 4-Chlorobenzyl Obhs-N Derivative

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with An N-Trifluoroethyl 4-Chlorobenzyl Obhs-N Derivative, PDB code: 5kd9 was solved by J.C.Nwachukwu, S.Srinivasan, N.E.Bruno, V.Dharmarajan, D.Goswami, I.Kastrati, S.Novick, J.Nowak, H.B.Zhou, N.Boonmuen, Y.Zhao, J.Min, J.Frasor, B.S.Katzenellenbogen, P.R.Griffin, 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)	45.56 / 1.78
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.951, 81.654, 58.795, 90.00, 110.97, 90.00
R / Rfree (%)	18.4 / 21.3

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with An N-Trifluoroethyl 4-Chlorobenzyl Obhs-N Derivative also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with An N-Trifluoroethyl 4-Chlorobenzyl Obhs-N Derivative (pdb code 5kd9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with An N-Trifluoroethyl 4-Chlorobenzyl Obhs-N Derivative, PDB code: 5kd9:

Chlorine binding site 1 out of 1 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with An N-Trifluoroethyl 4-Chlorobenzyl Obhs-N Derivative


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 (Y537S) in Complex with An N-Trifluoroethyl 4-Chlorobenzyl Obhs-N Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:46.1 occ:1.00 CL1 B:OBT601 0.0 46.1 1.0 C24 B:OBT601 1.7 43.5 1.0 C23 B:OBT601 2.6 42.7 1.0 C25 B:OBT601 2.6 42.3 1.0 CD2 B:LEU525 3.4 54.0 1.0 CH2 B:TRP383 3.6 40.4 1.0 CD2 B:LEU544 3.8 64.0 1.0 C22 B:OBT601 3.9 43.7 1.0 C26 B:OBT601 3.9 45.9 1.0 CD1 B:LEU544 3.9 65.1 1.0 CD2 B:LEU536 4.0 56.6 1.0 CZ2 B:TRP383 4.1 40.8 1.0 CG B:LEU544 4.3 64.6 1.0 C01 B:OBT601 4.3 32.7 1.0 O01 B:OBT601 4.4 35.6 1.0 C21 B:OBT601 4.4 46.3 1.0 C02 B:OBT601 4.5 35.3 1.0 CD1 B:LEU525 4.5 49.5 1.0 CG B:LEU525 4.5 53.4 1.0 CD2 B:LEU540 4.6 45.7 1.0 CZ3 B:TRP383 4.8 36.6 1.0 C06 B:OBT601 5.0 32.2 1.0

S.Srinivasan, J.C.Nwachukwu, N.E.Bruno, V.Dharmarajan, D.Goswami, I.Kastrati, S.Novick, J.Nowak, V.Cavett, H.B.Zhou, N.Boonmuen, Y.Zhao, J.Min, J.Frasor, B.S.Katzenellenbogen, P.R.Griffin, J.A.Katzenellenbogen, K.W.Nettles. Full Antagonism of the Estrogen Receptor Without A Prototypical Ligand Side Chain. Nat. Chem. Biol. V. 13 111 2017.
ISSN: ESSN 1552-4469
PubMed: 27870835
DOI: 10.1038/NCHEMBIO.2236