Chlorine in PDB 8w03: Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154, PDB code: 8w03 was solved by C.K.Min, J.C.Nwachukwu, Y.Hou, R.J.Russo, A.Papa, J.Min, R.Peng, S.H.Kim, Y.Ziegler, E.S.Rangarajan, T.Izard, B.S.Katzenellenbogen, J.A.Katzenellenbogen, K.W.Nettles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.36 / 1.68
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.489, 58.771, 93.208, 86.61, 75.17, 62.96
R / Rfree (%)	20.1 / 24.5

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154 (pdb code 8w03). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154, PDB code: 8w03:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154


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 Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl600 b:141.6 occ:1.00 CL1 B:OBT600 0.0 141.6 1.0 C24 B:OBT600 1.7 111.0 1.0 C25 B:OBT600 2.7 109.0 1.0 C23 B:OBT600 2.7 97.5 1.0 HG21 B:VAL418 2.8 112.5 1.0 H21 B:OBT600 2.8 131.3 1.0 HD2 B:PHE425 2.8 59.9 1.0 H19 B:OBT600 2.8 117.4 1.0 HA2 B:GLY415 3.1 79.8 1.0 O B:GLY420 3.2 99.3 1.0 HE2 B:PHE425 3.3 58.7 1.0 HB B:VAL418 3.4 114.5 1.0 CG2 B:VAL418 3.5 93.4 1.0 HG23 B:VAL418 3.5 112.5 1.0 CD2 B:PHE425 3.6 49.5 1.0 HE1 B:MET342 3.6 115.7 1.0 HE2 B:MET342 3.7 115.7 1.0 CE2 B:PHE425 3.8 48.5 1.0 C26 B:OBT600 3.9 105.8 1.0 C22 B:OBT600 3.9 86.3 1.0 CB B:VAL418 3.9 95.0 1.0 CA B:GLY415 3.9 66.1 1.0 O B:MET421 4.0 59.1 1.0 O B:GLY415 4.0 78.8 1.0 CE B:MET342 4.0 96.0 1.0 C B:GLY420 4.0 100.0 1.0 HA3 B:GLY415 4.1 79.8 1.0 HG11 B:VAL418 4.1 112.1 1.0 HA3 B:GLY420 4.1 128.9 1.0 HE3 B:MET342 4.4 115.7 1.0 HG22 B:VAL418 4.4 112.5 1.0 C21 B:OBT600 4.5 100.3 1.0 C B:GLY415 4.5 75.7 1.0 HD11 B:LEU346 4.5 65.7 1.0 CG1 B:VAL418 4.6 93.0 1.0 HB2 B:PHE425 4.6 46.5 1.0 CA B:GLY420 4.7 107.0 1.0 HZ B:PHE404 4.7 41.2 1.0 H22 B:OBT600 4.7 127.5 1.0 O B:GLN414 4.7 79.7 1.0 H18 B:OBT600 4.7 104.1 1.0 CG B:PHE425 4.8 42.9 1.0 C B:MET421 4.8 63.8 1.0 HD12 B:LEU346 4.8 65.7 1.0 N B:MET421 4.9 86.6 1.0 H B:VAL418 5.0 104.6 1.0 HG13 B:VAL418 5.0 112.1 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154


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 Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl600 b:75.7 occ:1.00 CL1 C:OBT600 0.0 75.7 1.0 C24 C:OBT600 1.7 55.2 1.0 HA2 C:GLY415 2.4 52.8 1.0 C23 C:OBT600 2.6 53.2 1.0 C25 C:OBT600 2.7 53.2 1.0 H19 C:OBT600 2.8 64.4 1.0 H21 C:OBT600 2.9 64.3 1.0 HE1 C:PHE425 3.0 56.2 1.0 CB C:MET421 3.2 48.7 1.0 CE1 C:PHE425 3.2 46.4 1.0 CA C:GLY415 3.3 43.6 1.0 O C:GLY415 3.3 46.5 1.0 HB C:VAL418 3.4 57.5 1.0 HZ C:PHE425 3.4 51.7 1.0 CZ C:PHE425 3.4 42.6 1.0 SD C:MET342 3.5 41.1 1.0 HG23 C:VAL418 3.6 50.6 1.0 HA3 C:GLY415 3.7 52.8 1.0 C C:GLY415 3.7 45.3 1.0 H C:VAL418 3.9 60.9 1.0 C22 C:OBT600 3.9 55.7 1.0 CD1 C:PHE425 3.9 45.0 1.0 C26 C:OBT600 3.9 54.1 1.0 HG21 C:VAL418 4.0 50.6 1.0 O C:GLN414 4.1 45.3 1.0 CG2 C:VAL418 4.1 41.7 1.0 CB C:VAL418 4.1 47.5 1.0 HD1 C:PHE425 4.2 54.5 1.0 HD11 C:LEU346 4.3 48.4 1.0 CE2 C:PHE425 4.3 41.8 1.0 N C:GLY415 4.3 45.3 1.0 C21 C:OBT600 4.4 55.4 1.0 HE1 C:MET342 4.5 56.2 1.0 CA C:MET421 4.5 50.2 1.0 N C:VAL418 4.6 50.3 1.0 HG2 C:MET342 4.6 40.4 1.0 C C:GLN414 4.6 45.9 1.0 CE C:MET342 4.7 46.5 1.0 H18 C:OBT600 4.7 67.3 1.0 C C:MET421 4.7 42.7 1.0 CG C:PHE425 4.7 39.2 1.0 H22 C:OBT600 4.8 65.5 1.0 CG C:MET342 4.8 33.3 1.0 H C:CYS417 4.8 62.0 1.0 HE2 C:PHE425 4.8 50.6 1.0 HB2 C:CYS417 4.8 57.4 1.0 HD12 C:LEU346 4.8 48.4 1.0 CD2 C:PHE425 4.9 39.7 1.0 O C:MET421 4.9 41.6 1.0 HE2 C:MET342 4.9 56.2 1.0 O C:VAL418 4.9 47.7 1.0 CA C:VAL418 4.9 51.1 1.0 CD1 C:LEU346 5.0 40.0 1.0 H C:GLY415 5.0 54.9 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl600 b:92.9 occ:1.00 CL1 D:OBT600 0.0 92.9 1.0 C24 D:OBT600 1.7 77.6 1.0 C25 D:OBT600 2.7 72.4 1.0 C23 D:OBT600 2.7 67.0 1.0 H21 D:OBT600 2.8 87.4 1.0 H19 D:OBT600 2.9 80.9 1.0 HE2 D:PHE425 3.1 57.3 1.0 HA2 D:GLY415 3.2 83.7 1.0 SD D:MET342 3.3 129.6 1.0 HD11 D:LEU346 3.6 64.6 1.0 HE2 D:MET342 3.7 120.1 1.0 HD2 D:PHE425 3.8 57.7 1.0 CE2 D:PHE425 3.8 47.4 1.0 CE D:MET342 3.9 99.7 1.0 HE1 D:MET342 3.9 120.1 1.0 C26 D:OBT600 3.9 68.9 1.0 C22 D:OBT600 4.0 64.6 1.0 HG3 D:MET342 4.0 107.8 1.0 CA D:GLY415 4.1 69.4 1.0 CG D:MET342 4.2 89.4 1.0 CD2 D:PHE425 4.2 47.7 1.0 HA3 D:GLY415 4.2 83.7 1.0 CD1 D:LEU346 4.3 53.4 1.0 O D:GLY415 4.3 70.8 1.0 HD13 D:LEU346 4.3 64.6 1.0 HG2 D:MET342 4.3 107.8 1.0 HD12 D:LEU346 4.3 64.6 1.0 HZ D:PHE404 4.3 40.3 1.0 HD12 D:LEU410 4.4 54.1 1.0 C21 D:OBT600 4.5 66.4 1.0 HD13 D:LEU410 4.6 54.1 1.0 C D:GLY415 4.7 73.1 1.0 H22 D:OBT600 4.7 83.2 1.0 H18 D:OBT600 4.8 78.0 1.0 HE3 D:MET342 4.8 120.1 1.0 CZ D:PHE404 4.8 33.2 1.0 CZ D:PHE425 4.9 49.8 1.0 CD1 D:LEU410 5.0 44.7 1.0

C.K.Min, J.C.Nwachukwu, Y.Hou, R.J.Russo, A.Papa, J.Min, R.Peng, S.H.Kim, Y.Ziegler, E.S.Rangarajan, T.Izard, B.S.Katzenellenbogen, J.A.Katzenellenbogen, K.W.Nettles. Asymmetric Allostery in Estrogen Receptor-Alpha Homodimers Drives Responses to the Ensemble of Estrogens in the Hormonal Milieu. Proc.Natl.Acad.Sci.Usa V. 121 44121 2024.
ISSN: ESSN 1091-6490
PubMed: 38830107
DOI: 10.1073/PNAS.2321344121