Chlorine in PDB 5tm9: Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid

Protein crystallography data

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid, PDB code: 5tm9 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) 45.94 / 2.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.879, 81.985, 61.799, 90.00, 116.17, 90.00
R / Rfree (%) 19.6 / 23.7

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 Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid (pdb code 5tm9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid, PDB code: 5tm9:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5tm9

Go back to Chlorine Binding Sites List in 5tm9
Chlorine binding site 1 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid


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 Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:95.9
occ:0.89
CL1 A:7KL602 0.0 95.9 0.9
C6 A:7KL602 1.6 94.5 0.9
C5 A:7KL602 2.6 93.1 0.9
C7 A:7KL602 2.6 93.8 0.9
C4 A:7KL602 3.8 93.1 0.9
C21 A:7KL602 3.8 92.2 0.9
C15 A:7KL604 3.9 70.3 0.3
C15 A:7KL603 3.9 70.2 0.7
CL1 A:7KL604 4.0 88.4 0.3
CZ A:PHE337 4.1 59.8 1.0
C14 A:7KL604 4.3 70.4 0.3
C14 A:7KL603 4.3 70.3 0.7
CE1 A:PHE337 4.3 55.5 1.0
C3 A:7KL602 4.3 92.7 0.9
C5 A:7KL603 4.5 88.5 0.7
C17 A:7KL602 4.6 78.5 0.9
C4 A:7KL603 4.7 88.5 0.7
C16 A:7KL602 4.8 78.4 0.9
NE2 A:GLN414 4.9 73.7 1.0
C6 A:7KL604 4.9 89.2 0.3
O03 A:7KL602 4.9 89.9 0.9
C18 A:7KL602 4.9 79.8 0.9

Chlorine binding site 2 out of 4 in 5tm9

Go back to Chlorine Binding Sites List in 5tm9
Chlorine binding site 2 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid


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 Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl603

b:90.3
occ:0.70
CL1 A:7KL603 0.0 90.3 0.7
C4 A:7KL604 1.1 89.4 0.3
C5 A:7KL604 1.2 88.9 0.3
C6 A:7KL603 1.5 89.1 0.7
C7 A:7KL603 2.4 88.3 0.7
C5 A:7KL603 2.5 88.5 0.7
C3 A:7KL604 2.5 88.3 0.3
C6 A:7KL604 2.6 89.2 0.3
C21 A:7KL604 3.4 84.8 0.3
C7 A:7KL604 3.5 87.8 0.3
C21 A:7KL603 3.7 84.6 0.7
CL1 A:7KL604 3.7 88.4 0.3
C4 A:7KL603 3.7 88.5 0.7
CB A:GLN414 3.8 68.5 1.0
NE2 A:GLN414 3.8 73.7 1.0
CG A:GLN414 4.0 72.0 1.0
CD1 A:PHE337 4.1 56.9 1.0
C3 A:7KL603 4.1 88.0 0.7
C15 A:7KL602 4.2 78.8 0.9
CE A:MET342 4.2 66.5 1.0
CE1 A:PHE337 4.2 55.5 1.0
O A:HOH750 4.3 0.2 1.0
CD A:GLN414 4.3 71.8 1.0
C19 A:7KL602 4.4 78.4 0.9
O A:GLN414 4.5 66.8 1.0
CA A:GLN414 4.5 69.7 1.0
CD2 A:LEU410 4.6 45.7 1.0
C16 A:7KL602 4.7 78.4 0.9
O03 A:7KL604 4.7 80.9 0.3
O03 A:7KL603 4.7 80.9 0.7
C A:GLN414 4.9 66.5 1.0

Chlorine binding site 3 out of 4 in 5tm9

Go back to Chlorine Binding Sites List in 5tm9
Chlorine binding site 3 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid


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 (Y537S) in Complex with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl604

b:88.4
occ:0.30
CL1 A:7KL604 0.0 88.4 0.3
C4 A:7KL603 1.2 88.5 0.7
C5 A:7KL603 1.3 88.5 0.7
C6 A:7KL604 1.5 89.2 0.3
C7 A:7KL604 2.4 87.8 0.3
C5 A:7KL604 2.5 88.9 0.3
C3 A:7KL603 2.6 88.0 0.7
C6 A:7KL603 2.7 89.1 0.7
C15 A:7KL604 3.1 70.3 0.3
C15 A:7KL603 3.1 70.2 0.7
C14 A:7KL604 3.4 70.4 0.3
C14 A:7KL603 3.4 70.3 0.7
C21 A:7KL603 3.5 84.6 0.7
C7 A:7KL603 3.5 88.3 0.7
C16 A:7KL603 3.7 68.9 0.7
C16 A:7KL604 3.7 69.0 0.3
CL1 A:7KL603 3.7 90.3 0.7
C21 A:7KL604 3.7 84.8 0.3
CD2 A:LEU410 3.7 45.7 1.0
C4 A:7KL604 3.8 89.4 0.3
NE2 A:GLN414 3.8 73.7 1.0
CL1 A:7KL602 4.0 95.9 0.9
C19 A:7KL604 4.1 69.1 0.3
C19 A:7KL603 4.1 68.8 0.7
CE1 A:PHE337 4.2 55.5 1.0
C3 A:7KL604 4.2 88.3 0.3
C08 A:7KL604 4.3 72.2 0.3
C08 A:7KL603 4.3 72.1 0.7
CD1 A:LEU408 4.4 48.8 1.0
C17 A:7KL604 4.5 70.4 0.3
C17 A:7KL603 4.5 70.3 0.7
C18 A:7KL603 4.7 70.3 0.7
C18 A:7KL604 4.7 70.5 0.3
O03 A:7KL604 4.8 80.9 0.3
O03 A:7KL603 4.8 80.9 0.7
CD A:GLN414 4.8 71.8 1.0
CZ A:PHE337 4.9 59.8 1.0
C04 A:7KL603 5.0 74.2 0.7
C04 A:7KL604 5.0 73.8 0.3

Chlorine binding site 4 out of 4 in 5tm9

Go back to Chlorine Binding Sites List in 5tm9
Chlorine binding site 4 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:0.8
occ:0.87
CL1 B:7KL601 0.0 0.8 0.9
C6 B:7KL601 1.7 0.2 0.9
C5 B:7KL601 2.7 0.8 0.9
C7 B:7KL601 2.7 0.9 0.9
CE B:MET343 3.6 78.9 1.0
SD B:MET343 3.8 83.2 1.0
C4 B:7KL601 4.0 0.1 0.9
SD B:MET528 4.0 0.5 1.0
C21 B:7KL601 4.0 0.5 0.9
CG1 B:VAL418 4.1 96.4 1.0
CG B:MET343 4.4 78.2 1.0
CB B:HIS524 4.4 69.2 1.0
C3 B:7KL601 4.5 0.9 0.9
CB B:MET528 4.5 0.2 1.0
O B:HIS524 4.6 61.5 1.0
CG B:MET528 4.7 0.3 1.0
CE B:MET528 4.8 0.9 1.0
O B:GLU419 4.9 0.3 1.0
C B:HIS524 5.0 60.4 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 Dec 12 12:28:54 2020

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