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

Protein crystallography data

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

Chlorine Binding Sites:

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 2qgw

Go back to Chlorine Binding Sites List in 2qgw
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 2qgw

Go back to Chlorine Binding Sites List in 2qgw
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

Reference:

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
Page generated: Fri Jul 11 00:09:24 2025

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