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

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with An N-Ethyl, 4-Chlorobenzyl Obhs-N Derivative, PDB code: 5kct 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)	46.54 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.872, 81.560, 58.914, 90.00, 110.18, 90.00
R / Rfree (%)	18.4 / 21.2

The binding sites of Chlorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with An N-Ethyl, 4-Chlorobenzyl Obhs-N Derivative (pdb code 5kct). 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 (Y537S) in Complex with An N-Ethyl, 4-Chlorobenzyl Obhs-N Derivative, PDB code: 5kct:
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 (Y537S) in Complex with An N-Ethyl, 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-Ethyl, 4-Chlorobenzyl Obhs-N Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:85.6 occ:0.89 CL1 A:OB7601 0.0 85.6 0.9 C22 A:OB7601 1.7 43.8 0.9 C23 A:OB7601 2.7 41.5 0.9 C21 A:OB7601 2.7 40.1 0.9 O A:GLU419 3.6 62.2 1.0 CD2 A:HIS524 3.6 62.1 1.0 C A:GLY420 3.7 44.6 1.0 CG A:HIS524 3.7 56.1 1.0 N A:MET421 3.8 43.7 1.0 CB A:HIS524 3.9 44.9 1.0 C24 A:OB7601 3.9 41.1 0.9 O A:GLY420 3.9 44.0 1.0 C20 A:OB7601 4.0 37.4 0.9 CA A:MET421 4.0 40.0 1.0 CB A:MET421 4.0 40.4 1.0 CG1 A:VAL418 4.1 58.6 1.0 CE A:MET528 4.1 43.5 0.6 CA A:GLY420 4.2 49.8 1.0 NE2 A:HIS524 4.3 64.0 1.0 C A:GLU419 4.4 60.1 1.0 C19 A:OB7601 4.5 34.2 0.9 ND1 A:HIS524 4.6 58.2 1.0 N A:GLY420 4.7 55.4 1.0 CG A:MET421 4.8 37.7 1.0 CE1 A:HIS524 4.9 61.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with An N-Ethyl, 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 2 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with An N-Ethyl, 4-Chlorobenzyl Obhs-N Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:36.5 occ:0.89 CL1 B:OB6601 0.0 36.5 0.9 C24 B:OB6601 1.7 31.0 0.9 C23 B:OB6601 2.7 32.0 0.9 C25 B:OB6601 2.7 25.9 0.9 CD1 B:LEU544 3.3 57.4 1.0 CD2 B:LEU544 3.4 56.9 1.0 CD2 B:LEU525 3.4 47.2 1.0 CH2 B:TRP383 3.7 28.3 1.0 CG B:LEU544 3.7 56.0 1.0 CD2 B:LEU536 3.8 40.3 1.0 C22 B:OB6601 3.9 29.5 0.9 C26 B:OB6601 3.9 29.8 0.9 CZ2 B:TRP383 4.2 31.6 1.0 O02 B:OB6601 4.4 27.1 0.9 C15 B:OB6601 4.4 23.8 0.9 CD2 B:LEU540 4.5 29.8 1.0 C19 B:OB6601 4.5 30.2 0.9 C16 B:OB6601 4.5 22.6 0.9 CG B:LEU525 4.5 49.2 1.0 CD1 B:LEU525 4.6 48.8 1.0 CZ3 B:TRP383 4.8 27.5 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