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Bromine in PDB 5tmq: Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Arene Core Obhs Derivative, 4-Bromophenyl 4,4''- Dihydroxy-[1,1':2',1''-Terphenyl]-4'-Sulfonate

Protein crystallography data

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Arene Core Obhs Derivative, 4-Bromophenyl 4,4''- Dihydroxy-[1,1':2',1''-Terphenyl]-4'-Sulfonate, PDB code: 5tmq was solved by J.C.Nwachukwu, R.Erumbi, S.Srinivasan, N.E.Bruno, J.Nowak, T.Izard, 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) 46.35 / 2.24
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 54.630, 82.010, 58.090, 90.00, 110.98, 90.00
R / Rfree (%) 19.6 / 24.2

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Arene Core Obhs Derivative, 4-Bromophenyl 4,4''- Dihydroxy-[1,1':2',1''-Terphenyl]-4'-Sulfonate (pdb code 5tmq). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Arene Core Obhs Derivative, 4-Bromophenyl 4,4''- Dihydroxy-[1,1':2',1''-Terphenyl]-4'-Sulfonate, PDB code: 5tmq:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 5tmq

Go back to Bromine Binding Sites List in 5tmq
Bromine binding site 1 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Arene Core Obhs Derivative, 4-Bromophenyl 4,4''- Dihydroxy-[1,1':2',1''-Terphenyl]-4'-Sulfonate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Arene Core Obhs Derivative, 4-Bromophenyl 4,4''- Dihydroxy-[1,1':2',1''-Terphenyl]-4'-Sulfonate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br601

b:0.1
occ:0.80
BR1 A:7M7601 0.0 0.1 0.8
C16 A:7M7601 1.9 0.8 0.8
C15 A:7M7601 2.9 1.0 0.8
C18 A:7M7601 2.9 0.7 0.8
SD A:MET342 3.3 62.2 1.0
CD2 A:PHE425 3.4 61.2 1.0
CE2 A:PHE425 3.4 64.0 1.0
CA A:GLY415 3.6 75.4 1.0
O A:GLN414 4.1 65.5 1.0
C14 A:7M7601 4.2 99.4 0.8
C19 A:7M7601 4.2 99.7 0.8
CD1 A:LEU410 4.3 41.9 1.0
N A:GLY415 4.3 70.7 1.0
C A:GLN414 4.5 68.0 1.0
O A:GLY415 4.5 82.4 1.0
C A:GLY415 4.6 79.7 1.0
CE A:MET342 4.6 62.3 1.0
CG A:MET342 4.6 53.0 1.0
CG A:PHE425 4.6 59.0 1.0
CZ A:PHE425 4.6 66.7 1.0
C13 A:7M7601 4.7 95.0 0.8
CB A:MET421 4.7 94.2 1.0
CD1 A:LEU346 4.8 32.9 1.0
CE1 A:PHE404 4.9 29.6 1.0
CZ A:PHE404 4.9 28.1 1.0

Bromine binding site 2 out of 2 in 5tmq

Go back to Bromine Binding Sites List in 5tmq
Bromine binding site 2 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Arene Core Obhs Derivative, 4-Bromophenyl 4,4''- Dihydroxy-[1,1':2',1''-Terphenyl]-4'-Sulfonate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Arene Core Obhs Derivative, 4-Bromophenyl 4,4''- Dihydroxy-[1,1':2',1''-Terphenyl]-4'-Sulfonate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br601

b:0.6
occ:0.69
BR1 B:7M7601 0.0 0.6 0.7
C16 B:7M7601 1.9 96.4 0.7
C15 B:7M7601 2.9 92.7 0.7
C18 B:7M7601 2.9 90.9 0.7
CE2 B:PHE425 3.4 59.7 1.0
CD2 B:PHE425 3.5 57.5 1.0
CA B:GLY415 3.7 95.8 1.0
SD B:MET342 3.8 78.3 1.0
CD1 B:LEU410 3.8 45.5 1.0
CE B:MET342 3.9 79.8 1.0
C14 B:7M7601 4.2 87.7 0.7
C19 B:7M7601 4.2 86.4 0.7
CZ B:PHE404 4.3 27.2 1.0
CE1 B:PHE404 4.4 29.9 1.0
CD1 B:LEU346 4.5 32.2 1.0
N B:GLY415 4.5 92.6 1.0
O B:GLY415 4.6 98.4 1.0
C B:GLY415 4.7 98.7 1.0
C13 B:7M7601 4.7 83.4 0.7
CZ B:PHE425 4.7 61.7 1.0
CG B:MET342 4.7 68.7 1.0
O B:GLN414 4.8 85.5 1.0
CG B:PHE425 4.8 54.0 1.0
CB B:LEU410 4.9 44.2 1.0
CG B:LEU410 5.0 46.8 1.0
C B:GLN414 5.0 86.7 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: Mon Jul 7 09:17:04 2025

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