Chlorine in PDB 4e2j: X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Mometasone Furoate and Tif-2 Coactivator Fragment

The structure of X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Mometasone Furoate and Tif-2 Coactivator Fragment, PDB code: 4e2j was solved by J.A.Kohn, K.Deshpande, E.A.Ortlund, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.19 / 2.50
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	104.356, 104.356, 143.925, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 25.5

The binding sites of Chlorine atom in the X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Mometasone Furoate and Tif-2 Coactivator Fragment (pdb code 4e2j). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Mometasone Furoate and Tif-2 Coactivator Fragment, PDB code: 4e2j:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Mometasone Furoate and Tif-2 Coactivator Fragment


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Mometasone Furoate and Tif-2 Coactivator Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:59.6 occ:1.00 CL25 A:MOF302 0.0 59.6 1.0 C19 A:MOF302 1.8 52.9 1.0 C15 A:MOF302 2.6 53.3 1.0 C14 A:MOF302 2.7 53.0 1.0 C24 A:MOF302 2.7 50.2 1.0 C29 A:MOF302 3.0 49.4 1.0 C20 A:MOF302 3.1 51.5 1.0 C6 A:MOF302 3.1 54.0 1.0 C30 A:MOF302 3.1 48.8 1.0 C7 A:MOF302 3.2 53.6 1.0 CE1 A:PHE92 3.3 35.5 1.0 C32 A:MOF302 3.5 48.6 1.0 C26 A:MOF302 3.6 50.1 1.0 C33 A:MOF302 3.6 49.2 1.0 C2 A:MOF302 3.8 55.6 1.0 CD1 A:PHE92 3.8 35.3 1.0 C34 A:MOF302 3.8 48.7 1.0 O21 A:MOF302 4.0 52.5 1.0 C31 A:MOF302 4.1 48.6 1.0 O4 A:MOF302 4.1 58.0 1.0 CB A:LEU32 4.2 38.3 1.0 C22 A:MOF302 4.2 55.4 1.0 CD1 A:LEU32 4.2 38.6 1.0 CZ A:PHE92 4.3 35.6 1.0 C9 A:MOF302 4.4 54.2 1.0 CD2 A:LEU32 4.5 38.1 1.0 CG A:LEU32 4.5 38.3 1.0 SD A:MET115 4.5 44.0 1.0 C1 A:MOF302 4.6 57.2 1.0 O35 A:MOF302 4.8 48.3 1.0 C8 A:MOF302 4.9 55.2 1.0 O A:LEU32 5.0 37.7 1.0

Chlorine binding site 2 out of 4 in the X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Mometasone Furoate and Tif-2 Coactivator Fragment


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Mometasone Furoate and Tif-2 Coactivator Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:80.7 occ:1.00 CL18 A:MOF302 0.0 80.7 1.0 C12 A:MOF302 1.8 66.2 1.0 C5 A:MOF302 2.7 61.1 1.0 O13 A:MOF302 2.8 61.5 1.0 CZ A:PHE218 3.3 49.0 1.0 CG2 A:THR208 3.6 52.0 1.0 CB A:THR208 3.7 51.7 1.0 ND2 A:ASN33 3.7 43.3 1.0 CE2 A:PHE218 3.8 47.8 1.0 OD1 A:ASN33 3.9 41.7 1.0 OG1 A:THR208 4.0 52.1 1.0 CE A:MET29 4.0 63.5 1.0 C1 A:MOF302 4.0 57.2 1.0 C8 A:MOF302 4.2 55.2 1.0 CE1 A:PHE218 4.2 48.9 1.0 CG A:ASN33 4.3 42.2 1.0 CG1 A:VAL216 4.3 52.5 1.0 C2 A:MOF302 4.5 55.6 1.0 CA A:CYS205 4.6 42.6 1.0 C7 A:MOF302 4.6 53.6 1.0 O4 A:MOF302 4.7 58.0 1.0 O A:CYS205 4.8 43.4 1.0 O17 A:MOF302 4.8 56.7 1.0 CG A:MET29 4.9 58.8 1.0 CB A:MET29 5.0 54.7 1.0

Chlorine binding site 3 out of 4 in the X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Mometasone Furoate and Tif-2 Coactivator Fragment


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Mometasone Furoate and Tif-2 Coactivator Fragment within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:51.2 occ:1.00 CL25 B:MOF301 0.0 51.2 1.0 C19 B:MOF301 1.8 47.0 1.0 C15 B:MOF301 2.6 47.4 1.0 C14 B:MOF301 2.7 46.2 1.0 C24 B:MOF301 2.7 45.6 1.0 C29 B:MOF301 3.0 45.0 1.0 C6 B:MOF301 3.0 47.4 1.0 C30 B:MOF301 3.1 44.6 1.0 C20 B:MOF301 3.1 45.2 1.0 C7 B:MOF301 3.1 48.0 1.0 CE1 B:PHE92 3.2 34.2 1.0 C32 B:MOF301 3.5 44.2 1.0 C33 B:MOF301 3.6 45.3 1.0 C26 B:MOF301 3.6 45.6 1.0 CD1 B:PHE92 3.7 33.6 1.0 C2 B:MOF301 3.7 48.4 1.0 C34 B:MOF301 3.8 45.5 1.0 O21 B:MOF301 3.9 48.0 1.0 CB B:LEU32 4.0 31.6 1.0 O4 B:MOF301 4.1 51.9 1.0 CD1 B:LEU32 4.1 31.2 1.0 C31 B:MOF301 4.1 43.2 1.0 CZ B:PHE92 4.3 34.3 1.0 CD2 B:LEU32 4.3 31.4 1.0 CG B:LEU32 4.4 31.2 1.0 C22 B:MOF301 4.4 51.6 1.0 C9 B:MOF301 4.4 47.4 1.0 C1 B:MOF301 4.6 50.6 1.0 SD B:MET115 4.6 39.4 1.0 O35 B:MOF301 4.8 46.2 1.0 C8 B:MOF301 4.9 47.1 1.0 CG B:PHE92 5.0 34.0 1.0 O B:LEU32 5.0 33.8 1.0

Chlorine binding site 4 out of 4 in the X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Mometasone Furoate and Tif-2 Coactivator Fragment


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Mometasone Furoate and Tif-2 Coactivator Fragment within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:74.2 occ:1.00 CL18 B:MOF301 0.0 74.2 1.0 C12 B:MOF301 1.8 55.8 1.0 C5 B:MOF301 2.7 53.9 1.0 O17 B:MOF301 2.8 52.5 1.0 OG1 B:THR208 3.0 41.1 1.0 CE B:MET29 3.2 38.3 0.5 O13 B:MOF301 3.3 54.5 1.0 CB B:PHE204 3.4 41.0 1.0 O B:PHE204 3.5 38.5 1.0 C B:PHE204 3.7 38.6 1.0 C1 B:MOF301 3.7 50.6 1.0 C11 B:MOF301 3.8 52.4 1.0 C10 B:MOF301 3.9 47.8 1.0 C3 B:MOF301 4.0 49.4 1.0 CA B:PHE204 4.1 39.3 1.0 CB B:THR208 4.1 39.7 1.0 CD1 B:PHE204 4.1 43.9 1.0 CG B:PHE204 4.1 42.8 1.0 O4 B:MOF301 4.2 51.9 1.0 NE2 B:GLN111 4.2 45.1 1.0 N B:CYS205 4.3 37.4 1.0 CG B:GLN111 4.5 45.3 1.0 SD B:MET29 4.7 37.5 0.5 CG2 B:THR208 4.7 39.4 1.0 CA B:CYS205 4.7 36.4 1.0 CD B:GLN111 4.9 45.9 1.0 CE B:MET29 4.9 41.7 0.5

J.A.Kohn, K.Deshpande, E.A.Ortlund. Deciphering Modern Glucocorticoid Cross-Pharmacology Using Ancestral Corticosteroid Receptors. J.Biol.Chem. V. 287 16267 2012.
ISSN: ISSN 0021-9258
PubMed: 22437833
DOI: 10.1074/JBC.M112.346411