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

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 4-Bromo-Substituted Obhs Derivative, PDB code: 4znw 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)	46.43 / 2.31
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.465, 81.487, 58.359, 90.00, 111.19, 90.00
R / Rfree (%)	18.7 / 23.6

The binding sites of Bromine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 4-Bromo-Substituted Obhs Derivative (pdb code 4znw). 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 4-Bromo-Substituted Obhs Derivative, PDB code: 4znw:
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 4-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 4-Bromo-Substituted Obhs Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:56.0 occ:1.00 BR1 A:OBM601 0.0 56.0 1.0 C22 A:OBM601 1.9 49.5 1.0 C23 A:OBM601 2.8 48.9 1.0 C21 A:OBM601 2.8 49.9 1.0 O A:GLU419 3.0 58.3 1.0 CG1 A:VAL418 3.6 63.9 1.0 C A:GLY420 3.7 57.4 1.0 C A:GLU419 3.8 61.3 1.0 N A:MET421 3.8 56.7 1.0 CD2 A:HIS524 3.9 47.4 1.0 CG A:HIS524 3.9 47.7 1.0 O A:GLY420 4.0 56.5 1.0 CA A:GLY420 4.0 58.6 1.0 CB A:HIS524 4.0 41.5 1.0 SG A:CYS530 4.1 51.1 1.0 C24 A:OBM601 4.1 49.1 1.0 C20 A:OBM601 4.1 49.6 1.0 N A:GLY420 4.2 60.2 1.0 O A:HOH760 4.2 26.5 1.0 CB A:MET421 4.2 55.5 1.0 CA A:MET421 4.2 55.4 1.0 NE2 A:HIS524 4.6 47.6 1.0 C19 A:OBM601 4.6 48.1 1.0 ND1 A:HIS524 4.7 51.9 1.0 O A:VAL418 4.7 64.5 1.0 C A:VAL418 4.8 66.4 1.0 N A:GLU419 4.8 65.8 1.0 CB A:VAL418 4.8 64.4 1.0 CA A:GLU419 4.9 64.2 1.0 CE1 A:HIS524 5.0 50.5 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 4-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 4-Bromo-Substituted Obhs Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Br601 b:73.1 occ:0.92 BR1 B:OBM601 0.0 73.1 0.9 C22 B:OBM601 1.9 57.8 0.9 C23 B:OBM601 2.8 56.5 0.9 C21 B:OBM601 2.8 56.5 0.9 O B:GLU419 3.2 62.6 1.0 CG1 B:VAL418 3.6 58.3 1.0 C B:GLY420 3.6 59.4 1.0 NZ B:LYS529 3.7 58.3 1.0 CE B:LYS529 3.8 58.1 1.0 C B:GLU419 3.8 63.4 1.0 N B:MET421 3.8 58.7 1.0 O B:GLY420 3.8 56.9 1.0 ND1 B:HIS524 3.9 58.8 1.0 CA B:GLY420 3.9 62.0 1.0 C24 B:OBM601 4.1 55.7 0.9 C20 B:OBM601 4.1 56.3 0.9 CB B:MET421 4.1 55.1 1.0 N B:GLY420 4.2 63.5 1.0 CG B:HIS524 4.2 54.8 1.0 CA B:MET421 4.3 54.4 1.0 CB B:HIS524 4.3 46.4 1.0 CE1 B:HIS524 4.5 61.5 1.0 C19 B:OBM601 4.6 55.3 0.9 N B:GLU419 4.7 63.7 1.0 CB B:VAL418 4.8 61.6 1.0 C B:VAL418 4.8 65.2 1.0 O B:VAL418 4.8 63.9 1.0 CA B:GLU419 4.9 64.6 1.0 CD2 B:HIS524 4.9 59.9 1.0 CG B:MET421 4.9 57.7 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