Chlorine in PDB 2qgw: Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with A Chloro-Indazole Compound

The structure of Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with A Chloro-Indazole Compound, PDB code: 2qgw was solved by K.W.Nettles, J.B.Bruning, J.Nowak, S.K.Sharma, J.B.Hahm, Y.Shi, K.Kulp, R.B.Hochberg, H.Zhou, J.A.Katzenellenbogen, B.S.Katzenellenbogen, Y.Kim, A.Joachmiak, G.L.Greene, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.37 / 2.39
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.053, 84.266, 58.213, 90.00, 108.48, 90.00
R / Rfree (%)	23.8 / 29.6

The binding sites of Chlorine atom in the Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with A Chloro-Indazole Compound (pdb code 2qgw). 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 Estrogen Receptor Alpha Ligand Binding Domain Complexed with A Chloro-Indazole Compound, PDB code: 2qgw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with A Chloro-Indazole Compound


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 Estrogen Receptor Alpha Ligand Binding Domain Complexed with A Chloro-Indazole Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:98.6 occ:1.00 CL1 A:EES1 0.0 98.6 1.0 CAP A:EES1 1.8 98.6 1.0 CAR A:EES1 2.8 98.6 1.0 NAS A:EES1 2.9 98.5 1.0 O A:LEU346 3.1 24.9 1.0 CAF A:EES1 3.1 98.3 1.0 CAJ A:EES1 3.3 98.6 1.0 C A:LEU346 3.3 25.3 1.0 CAO A:EES1 3.4 98.2 1.0 CB A:ALA350 3.6 21.9 1.0 N A:THR347 3.7 25.3 1.0 CB A:LEU346 3.7 25.7 1.0 CA A:THR347 3.8 25.1 1.0 CAQ A:EES1 4.0 98.6 1.0 CG2 A:THR347 4.0 26.2 1.0 NAL A:EES1 4.0 98.5 1.0 CA A:LEU346 4.1 25.6 1.0 CAD A:EES1 4.4 98.1 1.0 CB A:THR347 4.6 25.2 1.0 CG A:LEU346 4.6 26.7 1.0 CAN A:EES1 4.7 98.5 1.0 CAG A:EES1 4.8 98.2 1.0 CA A:ALA350 5.0 22.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with A Chloro-Indazole Compound


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 Estrogen Receptor Alpha Ligand Binding Domain Complexed with A Chloro-Indazole Compound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:99.0 occ:1.00 CL1 B:EES1 0.0 99.0 1.0 CAP B:EES1 1.8 99.0 1.0 CAR B:EES1 2.8 99.0 1.0 NAS B:EES1 2.9 98.9 1.0 O B:LEU346 2.9 25.3 1.0 CAF B:EES1 3.1 98.6 1.0 CAJ B:EES1 3.3 98.9 1.0 C B:LEU346 3.3 25.1 1.0 CAO B:EES1 3.4 98.6 1.0 CB B:ALA350 3.5 24.0 1.0 CB B:LEU346 3.7 24.9 1.0 N B:THR347 3.7 25.2 1.0 CA B:THR347 3.8 25.2 1.0 CAQ B:EES1 4.0 99.0 1.0 CG2 B:THR347 4.0 25.1 1.0 NAL B:EES1 4.0 98.9 1.0 CA B:LEU346 4.1 25.0 1.0 CAD B:EES1 4.4 98.6 1.0 CB B:THR347 4.5 24.6 1.0 CAN B:EES1 4.7 98.9 1.0 CAG B:EES1 4.8 98.6 1.0 CA B:ALA350 4.8 24.3 1.0 N B:ALA350 4.9 24.3 1.0 CG B:LEU346 5.0 25.2 1.0

K.W.Nettles, J.B.Bruning, G.Gil, J.Nowak, S.K.Sharma, J.B.Hahm, K.Kulp, R.B.Hochberg, H.Zhou, J.A.Katzenellenbogen, B.S.Katzenellenbogen, Y.Kim, A.Joachmiak, G.L.Greene. Nfkappab Selectivity of Estrogen Receptor Ligands Revealed By Comparative Crystallographic Analyses Nat.Chem.Biol. V. 4 241 2008.
ISSN: ISSN 1552-4450
PubMed: 18344977
DOI: 10.1038/NCHEMBIO.76