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Chlorine in PDB 5krl: Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the A-Cd Ring Estrogen, (1S,7AS)-5-(2-Chloro-4- Hydroxyphenyl)-7A-Methyl-2,3,3A,4,7,7A-Hexahydro-1H-Inden-1-Ol

Protein crystallography data

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the A-Cd Ring Estrogen, (1S,7AS)-5-(2-Chloro-4- Hydroxyphenyl)-7A-Methyl-2,3,3A,4,7,7A-Hexahydro-1H-Inden-1-Ol, PDB code: 5krl was solved by J.C.Nwachukwu, S.Srinivasan, N.E.Bruno, J.Nowak, D.J.Kojetin, O.Elemento, 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) 46.64 / 2.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.860, 82.720, 58.580, 90.00, 109.36, 90.00
R / Rfree (%) 18.2 / 21.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the A-Cd Ring Estrogen, (1S,7AS)-5-(2-Chloro-4- Hydroxyphenyl)-7A-Methyl-2,3,3A,4,7,7A-Hexahydro-1H-Inden-1-Ol (pdb code 5krl). 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 Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the A-Cd Ring Estrogen, (1S,7AS)-5-(2-Chloro-4- Hydroxyphenyl)-7A-Methyl-2,3,3A,4,7,7A-Hexahydro-1H-Inden-1-Ol, PDB code: 5krl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5krl

Go back to Chlorine Binding Sites List in 5krl
Chlorine binding site 1 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the A-Cd Ring Estrogen, (1S,7AS)-5-(2-Chloro-4- Hydroxyphenyl)-7A-Methyl-2,3,3A,4,7,7A-Hexahydro-1H-Inden-1-Ol


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 (Y537S) in Complex with the A-Cd Ring Estrogen, (1S,7AS)-5-(2-Chloro-4- Hydroxyphenyl)-7A-Methyl-2,3,3A,4,7,7A-Hexahydro-1H-Inden-1-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:28.8
occ:0.73
CL A:6WR601 0.0 28.8 0.7
C04 A:6WR601 1.7 15.1 0.7
C03 A:6WR601 2.6 15.8 0.7
C05 A:6WR601 2.8 16.4 0.7
C07 A:6WR601 3.2 19.2 0.7
C12 A:6WR601 3.4 18.1 0.7
CG A:MET388 3.4 10.9 1.0
CD2 A:LEU391 3.7 19.0 1.0
C02 A:6WR601 3.9 17.1 0.7
C06 A:6WR601 3.9 15.0 0.7
CE A:MET388 4.0 12.5 1.0
C08 A:6WR601 4.1 20.6 0.7
CD1 A:LEU428 4.3 14.0 1.0
CA A:MET388 4.4 12.4 1.0
C01 A:6WR601 4.4 15.6 0.7
C11 A:6WR601 4.4 21.0 0.7
CB A:MET388 4.5 11.4 1.0
CE1 A:PHE404 4.5 15.1 1.0
CD1 A:LEU384 4.5 12.0 1.0
SD A:MET388 4.6 15.2 1.0
N A:MET388 4.7 13.7 1.0
C13 A:6WR601 4.8 22.1 0.7
CD2 A:LEU428 4.8 12.7 1.0
O01 A:6WR601 4.9 16.6 0.7
C A:LEU387 4.9 15.0 1.0
CB A:LEU391 4.9 17.1 1.0
O A:LEU387 4.9 18.5 1.0
C09 A:6WR601 4.9 22.4 0.7
CG A:LEU391 4.9 17.3 1.0

Chlorine binding site 2 out of 2 in 5krl

Go back to Chlorine Binding Sites List in 5krl
Chlorine binding site 2 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the A-Cd Ring Estrogen, (1S,7AS)-5-(2-Chloro-4- Hydroxyphenyl)-7A-Methyl-2,3,3A,4,7,7A-Hexahydro-1H-Inden-1-Ol


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 (Y537S) in Complex with the A-Cd Ring Estrogen, (1S,7AS)-5-(2-Chloro-4- Hydroxyphenyl)-7A-Methyl-2,3,3A,4,7,7A-Hexahydro-1H-Inden-1-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:66.3
occ:0.83
CL B:6WR601 0.0 66.3 0.8
C04 B:6WR601 1.7 34.3 0.8
C03 B:6WR601 2.5 35.2 0.8
C05 B:6WR601 2.7 34.9 0.8
C12 B:6WR601 2.9 36.2 0.8
C07 B:6WR601 3.0 35.9 0.8
CG B:MET388 3.7 18.6 1.0
C02 B:6WR601 3.8 35.5 0.8
C11 B:6WR601 3.8 37.0 0.8
C06 B:6WR601 3.8 33.9 0.8
C08 B:6WR601 3.9 36.6 0.8
CD2 B:LEU391 3.9 24.4 1.0
C01 B:6WR601 4.3 34.0 0.8
CA B:MET388 4.4 18.8 1.0
CE B:MET388 4.4 21.6 1.0
CD1 B:LEU384 4.5 20.2 1.0
CE1 B:PHE404 4.6 33.3 1.0
CD1 B:LEU428 4.6 23.3 1.0
CB B:MET388 4.6 18.6 1.0
N B:MET388 4.6 17.7 1.0
O B:LEU387 4.7 21.6 1.0
C09 B:6WR601 4.7 39.4 0.8
C13 B:6WR601 4.7 41.3 0.8
C B:LEU387 4.7 17.2 1.0
O01 B:6WR601 4.8 37.0 0.8
CB B:LEU391 4.8 26.0 1.0
CB B:LEU387 4.9 19.0 1.0
C10 B:6WR601 4.9 39.0 0.8
SD B:MET388 4.9 18.6 1.0

Reference:

J.C.Nwachukwu, S.Srinivasan, N.E.Bruno, J.Nowak, N.J.Wright, F.Minutolo, E.S.Rangarajan, T.Izard, X.Q.Yao, B.J.Grant, D.J.Kojetin, O.Elemento, J.A.Katzenellenbogen, K.W.Nettles. Systems Structural Biology Analysis of Ligand Effects on Er Alpha Predicts Cellular Response to Environmental Estrogens and Anti-Hormone Therapies. Cell Chem Biol V. 24 35 2017.
ISSN: ESSN 2451-9456
PubMed: 28042045
DOI: 10.1016/J.CHEMBIOL.2016.11.014
Page generated: Sat Jul 12 04:10:29 2025

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