Bromine in PDB 4znt: Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 3-Bromo-Substituted Obhs Derivative

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 3-Bromo-Substituted Obhs Derivative, PDB code: 4znt was solved by J.C.Nwachukwu, S.Srinivasan, Y.Zheng, S.Wang, J.Min, C.Dong, Z.Liao, V.Cavett, J.Nowak, R.Houtman, K.E.Carlson, J.S.Josan, O.Elemento, J.A.Katzenellenbogen, H.B.Zhou, K.W.Nettles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.93 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.340, 81.810, 58.740, 90.00, 111.02, 90.00
R / Rfree (%)	19.6 / 21.5

The binding sites of Bromine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 3-Bromo-Substituted Obhs Derivative (pdb code 4znt). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 3-Bromo-Substituted Obhs Derivative, PDB code: 4znt:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 3-Bromo-Substituted Obhs Derivative


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 3-Bromo-Substituted Obhs Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:1.0 occ:1.00 BR1 A:OBB601 0.0 1.0 1.0 C21 A:OBB601 1.9 68.3 1.0 C20 A:OBB601 2.8 67.0 1.0 C22 A:OBB601 2.8 68.3 1.0 O A:GLU419 3.0 45.8 1.0 N A:MET421 3.5 42.1 1.0 C A:GLY420 3.5 43.8 1.0 CG1 A:VAL418 3.7 51.8 1.0 CB A:MET421 3.7 39.1 1.0 CA A:MET421 3.8 40.5 1.0 CG A:HIS524 3.8 48.5 1.0 C A:GLU419 3.9 51.4 1.0 O A:GLY420 3.9 42.1 1.0 CB A:HIS524 3.9 42.4 1.0 SD A:MET528 4.0 0.9 1.0 CG A:MET421 4.0 41.2 1.0 CA A:GLY420 4.0 47.0 1.0 C23 A:OBB601 4.1 68.5 1.0 C19 A:OBB601 4.1 65.0 1.0 CD2 A:HIS524 4.1 52.3 1.0 ND1 A:HIS524 4.2 48.1 1.0 N A:GLY420 4.3 48.2 1.0 O A:VAL418 4.4 54.8 1.0 C24 A:OBB601 4.5 67.0 1.0 NE2 A:HIS524 4.6 53.8 1.0 CE1 A:HIS524 4.6 49.3 1.0 C A:VAL418 4.7 57.4 1.0 SD A:MET421 4.8 52.5 1.0 CB A:VAL418 4.8 53.2 1.0 N A:GLU419 4.9 57.7 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 3-Bromo-Substituted Obhs Derivative


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 3-Bromo-Substituted Obhs Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Br601 b:0.9 occ:1.00 BR1 B:OBB601 0.0 0.9 1.0 C21 B:OBB601 1.9 61.9 1.0 C22 B:OBB601 2.8 61.5 1.0 C20 B:OBB601 2.8 61.2 1.0 O B:GLU419 3.0 64.0 1.0 N B:MET421 3.5 52.8 1.0 CG1 B:VAL418 3.6 62.1 1.0 C B:GLY420 3.7 55.6 1.0 CA B:MET421 3.8 48.7 1.0 CB B:MET421 3.9 49.9 1.0 CG B:HIS524 3.9 51.3 1.0 CB B:HIS524 3.9 46.2 1.0 C B:GLU419 4.0 64.8 1.0 O B:GLY420 4.0 55.5 1.0 C23 B:OBB601 4.1 61.8 1.0 C19 B:OBB601 4.1 60.1 1.0 CD2 B:HIS524 4.2 53.5 1.0 CA B:GLY420 4.2 59.2 1.0 ND1 B:HIS524 4.2 51.2 1.0 N B:GLY420 4.5 63.6 1.0 O B:VAL418 4.5 59.8 1.0 C24 B:OBB601 4.5 61.0 1.0 CE B:MET421 4.6 37.7 1.0 NE2 B:HIS524 4.7 53.3 1.0 CE1 B:HIS524 4.7 52.4 1.0 C B:VAL418 4.8 64.3 1.0 CB B:VAL418 4.8 62.7 1.0 CG B:MET421 4.8 50.4 1.0

J.C.Nwachukwu, S.Srinivasan, Y.Zheng, S.Wang, J.Min, C.Dong, Z.Liao, J.Nowak, N.J.Wright, R.Houtman, K.E.Carlson, J.S.Josan, O.Elemento, J.A.Katzenellenbogen, H.B.Zhou, K.W.Nettles. Predictive Features of Ligand-Specific Signaling Through the Estrogen Receptor. Mol.Syst.Biol. V. 12 864 2016.
ISSN: ESSN 1744-4292
PubMed: 27107013
DOI: 10.15252/MSB.20156701