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Chlorine in PDB 4jyi: Crystal Structure of Rarbeta Lbd in Complex with Selective Partial Agonist BMS641 [3-Chloro-4-[(E)-2-(5,5-Dimethyl-8-Phenyl-5,6- Dihydronaphthalen-2-Yl)Ethenyl]Benzoic Acid]

Enzymatic activity of Crystal Structure of Rarbeta Lbd in Complex with Selective Partial Agonist BMS641 [3-Chloro-4-[(E)-2-(5,5-Dimethyl-8-Phenyl-5,6- Dihydronaphthalen-2-Yl)Ethenyl]Benzoic Acid]

All present enzymatic activity of Crystal Structure of Rarbeta Lbd in Complex with Selective Partial Agonist BMS641 [3-Chloro-4-[(E)-2-(5,5-Dimethyl-8-Phenyl-5,6- Dihydronaphthalen-2-Yl)Ethenyl]Benzoic Acid]:
2.3.1.48;

Protein crystallography data

The structure of Crystal Structure of Rarbeta Lbd in Complex with Selective Partial Agonist BMS641 [3-Chloro-4-[(E)-2-(5,5-Dimethyl-8-Phenyl-5,6- Dihydronaphthalen-2-Yl)Ethenyl]Benzoic Acid], PDB code: 4jyi was solved by E.K.Nadendla, C.Teyssier, P.Germain, V.Delfosse, W.Bourguet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.30 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.520, 84.240, 109.290, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 22.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rarbeta Lbd in Complex with Selective Partial Agonist BMS641 [3-Chloro-4-[(E)-2-(5,5-Dimethyl-8-Phenyl-5,6- Dihydronaphthalen-2-Yl)Ethenyl]Benzoic Acid] (pdb code 4jyi). 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 Rarbeta Lbd in Complex with Selective Partial Agonist BMS641 [3-Chloro-4-[(E)-2-(5,5-Dimethyl-8-Phenyl-5,6- Dihydronaphthalen-2-Yl)Ethenyl]Benzoic Acid], PDB code: 4jyi:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4jyi

Go back to Chlorine Binding Sites List in 4jyi
Chlorine binding site 1 out of 2 in the Crystal Structure of Rarbeta Lbd in Complex with Selective Partial Agonist BMS641 [3-Chloro-4-[(E)-2-(5,5-Dimethyl-8-Phenyl-5,6- Dihydronaphthalen-2-Yl)Ethenyl]Benzoic 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 Rarbeta Lbd in Complex with Selective Partial Agonist BMS641 [3-Chloro-4-[(E)-2-(5,5-Dimethyl-8-Phenyl-5,6- Dihydronaphthalen-2-Yl)Ethenyl]Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:24.4
occ:1.00
CL A:JYI501 0.0 24.4 1.0
CAX A:JYI501 1.7 22.2 1.0
CBA A:JYI501 2.7 21.0 1.0
CAR A:JYI501 2.7 18.1 1.0
CAG A:JYI501 2.9 17.6 1.0
O A:PHE221 3.3 19.4 1.0
N A:ALA225 3.3 17.1 1.0
CB A:ALA225 3.4 16.8 1.0
CA A:ALA225 3.4 18.0 1.0
CE1 A:PHE221 3.5 24.0 1.0
CE2 A:PHE279 3.6 21.4 1.0
CD1 A:PHE221 3.7 22.9 1.0
CAP A:JYI501 3.9 22.1 1.0
CD2 A:PHE279 4.0 22.6 1.0
CZ A:PHE221 4.0 24.9 1.0
C A:LEU224 4.0 18.3 1.0
CAZ A:JYI501 4.0 22.2 1.0
CAF A:JYI501 4.3 17.0 1.0
C A:PHE221 4.3 19.3 1.0
CB A:LEU224 4.3 17.1 1.0
CG A:PHE221 4.3 21.5 1.0
CAO A:JYI501 4.5 20.2 1.0
O A:LEU224 4.5 19.1 1.0
CE2 A:PHE221 4.6 25.1 1.0
CD2 A:PHE221 4.7 24.3 1.0
CA A:LEU224 4.7 17.0 1.0
CZ A:PHE279 4.7 24.1 1.0
CA A:PHE221 4.8 19.3 1.0
C A:ALA225 4.9 19.6 1.0

Chlorine binding site 2 out of 2 in 4jyi

Go back to Chlorine Binding Sites List in 4jyi
Chlorine binding site 2 out of 2 in the Crystal Structure of Rarbeta Lbd in Complex with Selective Partial Agonist BMS641 [3-Chloro-4-[(E)-2-(5,5-Dimethyl-8-Phenyl-5,6- Dihydronaphthalen-2-Yl)Ethenyl]Benzoic 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 Rarbeta Lbd in Complex with Selective Partial Agonist BMS641 [3-Chloro-4-[(E)-2-(5,5-Dimethyl-8-Phenyl-5,6- Dihydronaphthalen-2-Yl)Ethenyl]Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:25.1
occ:1.00
CL B:JYI501 0.0 25.1 1.0
CAX B:JYI501 1.8 22.9 1.0
CAR B:JYI501 2.7 23.2 1.0
CBA B:JYI501 2.8 22.4 1.0
CAG B:JYI501 3.0 20.4 1.0
N B:ALA225 3.4 17.8 1.0
O B:PHE221 3.4 23.8 1.0
CB B:ALA225 3.4 20.1 1.0
CA B:ALA225 3.4 19.9 1.0
CZ B:PHE221 3.7 26.9 1.0
CE2 B:PHE279 3.7 27.4 1.0
CE1 B:PHE221 3.8 27.4 1.0
CE2 B:PHE221 3.8 26.9 1.0
C B:LEU224 3.9 20.8 1.0
CD1 B:PHE221 4.0 23.0 1.0
CAZ B:JYI501 4.0 22.8 1.0
CD2 B:PHE221 4.1 25.8 1.0
CAP B:JYI501 4.1 19.2 1.0
CD2 B:PHE279 4.1 26.6 1.0
CG B:PHE221 4.1 23.7 1.0
CB B:LEU224 4.2 23.0 1.0
CAF B:JYI501 4.3 20.4 1.0
C B:PHE221 4.4 25.8 1.0
O B:LEU224 4.4 21.1 1.0
CAO B:JYI501 4.6 19.6 1.0
CA B:LEU224 4.6 22.3 1.0
CA B:PHE221 4.7 25.9 1.0
CZ B:PHE279 4.9 29.9 1.0
C B:ALA225 4.9 19.8 1.0

Reference:

E.K.Nadendla, C.Teyssier, P.Germain, V.Delfosse, W.Bourguet. Crystal Structure of Rarbeta Lbd in Complex with Selective Partial Agonist BMS641 To Be Published.
Page generated: Fri Jul 11 17:33:40 2025

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