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Fluorine in PDB 5jy3: Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927

Protein crystallography data

The structure of Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927, PDB code: 5jy3 was solved by J.K.Muckelbauer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 99.01 / 2.40
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.660, 120.350, 55.720, 90.00, 107.49, 90.00
R / Rfree (%) 22.5 / 26.8

Other elements in 5jy3:

The structure of Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927 also contains other interesting chemical elements:

Chlorine (Cl) 8 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927 (pdb code 5jy3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927, PDB code: 5jy3:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 5jy3

Go back to Fluorine Binding Sites List in 5jy3
Fluorine binding site 1 out of 8 in the Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:51.8
occ:1.00
F1 A:6OX501 0.0 51.8 1.0
C9 A:6OX501 1.3 48.0 1.0
C23 A:6OX501 2.2 50.6 1.0
C8 A:6OX501 2.3 48.2 1.0
C24 A:6OX501 2.6 49.1 1.0
CB A:GLU315 3.0 38.6 1.0
O4 A:6OX501 3.3 55.6 1.0
C22 A:6OX501 3.5 47.6 1.0
O A:MET312 3.5 37.0 1.0
C7 A:6OX501 3.6 50.8 1.0
CG A:GLU315 3.8 44.0 1.0
OG A:SER278 3.8 44.8 1.0
CA A:MET312 3.9 37.8 1.0
OG1 A:THR316 3.9 36.0 1.0
C10 A:6OX501 4.0 48.0 1.0
N A:THR316 4.1 35.7 1.0
C A:GLU315 4.1 36.2 1.0
C A:MET312 4.2 37.7 1.0
CA A:GLU315 4.2 37.8 1.0
CB A:MET312 4.5 37.7 1.0
CG A:MET312 4.6 37.9 1.0
O A:GLU315 4.6 36.5 1.0
CB A:SER278 4.7 43.8 1.0
CD A:ARG319 4.7 46.9 1.0
C12 A:6OX501 4.7 52.7 1.0
CE1 A:PHE329 4.7 45.4 1.0
CA A:THR316 4.8 35.7 1.0
CD A:GLU315 4.8 49.0 1.0
O A:ILE311 4.8 38.3 1.0
OE2 A:GLU315 4.9 51.4 1.0
N A:GLU315 4.9 36.9 1.0
S1 A:6OX501 4.9 45.8 1.0
N A:MET312 5.0 37.1 1.0
CB A:THR316 5.0 35.4 1.0

Fluorine binding site 2 out of 8 in 5jy3

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Fluorine binding site 2 out of 8 in the Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:56.7
occ:1.00
F2 A:6OX501 0.0 56.7 1.0
C27 A:6OX501 1.3 57.2 1.0
C14 A:6OX501 2.4 57.6 1.0
C26 A:6OX501 2.4 56.7 1.0
N2 A:6OX501 2.8 60.0 1.0
CL1 A:6OX501 3.0 76.3 1.0
CD2 A:PHE271 3.3 48.6 1.0
C3 A:6OX501 3.3 75.5 1.0
C17 A:6OX501 3.3 61.1 1.0
C21 A:6OX501 3.6 76.3 1.0
CG A:PHE271 3.6 47.8 1.0
CB A:PHE271 3.6 47.2 1.0
C15 A:6OX501 3.6 54.7 1.0
C12 A:6OX501 3.7 52.7 1.0
C13 A:6OX501 3.8 63.5 1.0
O A:PHE271 4.0 50.5 1.0
CE2 A:PHE271 4.0 44.9 1.0
C4 A:6OX501 4.0 70.9 1.0
CA A:PHE271 4.1 49.0 1.0
CE2 A:PHE329 4.1 50.9 1.0
C11 A:6OX501 4.1 52.6 1.0
CE1 A:PHE340 4.3 60.1 1.0
C16 A:6OX501 4.3 60.6 1.0
C A:PHE271 4.4 49.8 1.0
CB A:LEU274 4.5 43.8 1.0
C1 A:6OX501 4.5 74.2 1.0
CD1 A:PHE271 4.5 47.8 1.0
N1 A:6OX501 4.5 63.3 1.0
CZ A:PHE329 4.6 50.2 1.0
C5 A:6OX501 4.6 66.5 1.0
C7 A:6OX501 4.8 50.8 1.0
CZ A:PHE271 4.9 46.2 1.0
C6 A:6OX501 4.9 73.9 1.0
CD2 A:PHE329 4.9 48.5 1.0
CD1 A:PHE340 4.9 60.9 1.0

Fluorine binding site 3 out of 8 in 5jy3

Go back to Fluorine Binding Sites List in 5jy3
Fluorine binding site 3 out of 8 in the Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:42.7
occ:1.00
F1 B:6OX501 0.0 42.7 1.0
C9 B:6OX501 1.3 44.7 1.0
C23 B:6OX501 2.4 45.0 1.0
C8 B:6OX501 2.4 42.9 1.0
C24 B:6OX501 2.8 46.0 1.0
O4 B:6OX501 3.0 49.7 1.0
CB B:GLU315 3.1 37.1 1.0
OG B:SER278 3.3 47.9 1.0
C22 B:6OX501 3.6 45.1 1.0
C7 B:6OX501 3.6 43.3 1.0
CA B:MET312 3.7 33.6 1.0
O B:MET312 3.7 36.9 1.0
CG B:GLU315 3.9 39.5 1.0
C10 B:6OX501 4.1 40.9 1.0
CG B:MET312 4.1 32.3 1.0
C B:MET312 4.2 34.5 1.0
CB B:MET312 4.3 33.9 1.0
CA B:GLU315 4.3 36.8 1.0
N B:THR316 4.3 37.3 1.0
C B:GLU315 4.4 37.6 1.0
CB B:SER278 4.4 45.5 1.0
OG1 B:THR316 4.4 37.6 1.0
N B:MET312 4.6 33.5 1.0
O B:ILE311 4.7 33.4 1.0
OE2 B:GLU315 4.8 40.1 1.0
C12 B:6OX501 4.8 42.6 1.0
N B:GLU315 4.8 35.4 1.0
CE1 B:PHE329 4.9 39.9 1.0
CD B:GLU315 4.9 37.2 1.0
O B:GLU315 5.0 38.7 1.0

Fluorine binding site 4 out of 8 in 5jy3

Go back to Fluorine Binding Sites List in 5jy3
Fluorine binding site 4 out of 8 in the Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:51.8
occ:1.00
F2 B:6OX501 0.0 51.8 1.0
C27 B:6OX501 1.3 44.7 1.0
C26 B:6OX501 2.3 43.4 1.0
C14 B:6OX501 2.4 46.7 1.0
N2 B:6OX501 3.0 47.4 1.0
CD1 B:PHE271 3.2 47.5 1.0
CL1 B:6OX501 3.3 68.3 1.0
CB B:PHE271 3.3 47.5 1.0
C17 B:6OX501 3.5 48.5 1.0
CG B:PHE271 3.5 44.7 1.0
O B:PHE271 3.5 46.7 1.0
C12 B:6OX501 3.6 42.6 1.0
C3 B:6OX501 3.6 65.2 1.0
C15 B:6OX501 3.6 45.2 1.0
CA B:PHE271 3.8 46.9 1.0
C13 B:6OX501 3.9 51.1 1.0
C21 B:6OX501 4.0 62.3 1.0
C B:PHE271 4.0 47.0 1.0
C11 B:6OX501 4.0 42.9 1.0
CE2 B:PHE329 4.2 39.9 1.0
CE1 B:PHE271 4.2 49.9 1.0
CE1 B:PHE340 4.2 43.7 1.0
C4 B:6OX501 4.3 59.4 1.0
CB B:LEU274 4.4 46.0 1.0
C16 B:6OX501 4.5 50.3 1.0
CD2 B:LEU274 4.5 42.1 1.0
CD2 B:PHE271 4.7 45.1 1.0
CD2 B:PHE329 4.7 41.9 1.0
C5 B:6OX501 4.7 54.5 1.0
C7 B:6OX501 4.7 43.3 1.0
N1 B:6OX501 4.7 50.6 1.0
CZ B:PHE329 4.8 40.0 1.0
C1 B:6OX501 4.9 63.9 1.0
CD1 B:PHE340 5.0 46.0 1.0
N B:ALA275 5.0 46.0 1.0

Fluorine binding site 5 out of 8 in 5jy3

Go back to Fluorine Binding Sites List in 5jy3
Fluorine binding site 5 out of 8 in the Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F501

b:49.4
occ:1.00
F1 C:6OX501 0.0 49.4 1.0
C9 C:6OX501 1.3 50.8 1.0
C23 C:6OX501 2.3 52.4 1.0
C8 C:6OX501 2.3 52.0 1.0
O4 C:6OX501 2.6 59.3 1.0
C24 C:6OX501 2.8 51.5 1.0
CB C:GLU315 3.2 40.8 1.0
O C:MET312 3.4 40.6 1.0
OG C:SER278 3.5 39.6 1.0
C22 C:6OX501 3.6 51.1 1.0
C7 C:6OX501 3.6 54.2 1.0
CA C:MET312 3.6 39.2 1.0
CG C:GLU315 3.9 46.1 1.0
C C:MET312 4.0 39.2 1.0
C10 C:6OX501 4.1 50.9 1.0
N C:THR316 4.2 41.4 1.0
OG1 C:THR316 4.3 37.8 1.0
CB C:MET312 4.3 39.0 1.0
CG C:MET312 4.3 36.1 1.0
CA C:GLU315 4.4 41.0 1.0
C C:GLU315 4.4 40.6 1.0
CB C:SER278 4.5 42.1 1.0
O C:ILE311 4.6 40.4 1.0
N C:MET312 4.7 38.0 1.0
C12 C:6OX501 4.7 53.5 1.0
OE2 C:GLU315 4.8 52.7 1.0
CE1 C:PHE329 4.8 50.3 1.0
CD C:GLU315 4.9 52.0 1.0
N C:GLU315 5.0 40.1 1.0

Fluorine binding site 6 out of 8 in 5jy3

Go back to Fluorine Binding Sites List in 5jy3
Fluorine binding site 6 out of 8 in the Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F501

b:57.6
occ:1.00
F2 C:6OX501 0.0 57.6 1.0
C27 C:6OX501 1.3 58.8 1.0
C14 C:6OX501 2.3 59.1 1.0
C26 C:6OX501 2.4 57.5 1.0
N2 C:6OX501 2.6 60.9 1.0
C29 C:6OX501 2.9 59.5 1.0
C13 C:6OX501 3.1 62.3 1.0
CD2 C:PHE271 3.2 50.3 1.0
C17 C:6OX501 3.3 60.3 1.0
CB C:PHE271 3.5 48.4 1.0
CG C:PHE271 3.5 47.9 1.0
C5 C:6OX501 3.6 65.6 1.0
C15 C:6OX501 3.6 53.9 1.0
C12 C:6OX501 3.6 53.5 1.0
O C:PHE271 3.7 51.5 1.0
N1 C:6OX501 3.9 60.9 1.0
CA C:PHE271 4.0 49.1 1.0
C16 C:6OX501 4.0 58.2 1.0
CE2 C:PHE271 4.1 50.3 1.0
C11 C:6OX501 4.1 53.6 1.0
C C:PHE271 4.2 50.7 1.0
CL1 C:6OX501 4.2 73.0 1.0
C4 C:6OX501 4.3 67.2 1.0
CE1 C:PHE340 4.3 61.3 1.0
CE2 C:PHE329 4.4 53.3 1.0
C3 C:6OX501 4.5 69.1 1.0
CB C:LEU274 4.6 40.0 1.0
CD1 C:PHE271 4.7 47.5 1.0
CD1 C:PHE340 4.8 62.2 1.0
CZ C:PHE329 4.8 51.4 1.0
C7 C:6OX501 4.8 54.2 1.0
C28 C:6OX501 5.0 65.1 1.0

Fluorine binding site 7 out of 8 in 5jy3

Go back to Fluorine Binding Sites List in 5jy3
Fluorine binding site 7 out of 8 in the Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F501

b:46.1
occ:1.00
F1 D:6OX501 0.0 46.1 1.0
C9 D:6OX501 1.3 47.5 1.0
C8 D:6OX501 2.3 46.3 1.0
C23 D:6OX501 2.3 49.1 1.0
C24 D:6OX501 2.8 49.5 1.0
CB D:GLU315 3.1 38.1 1.0
O4 D:6OX501 3.1 47.3 1.0
CG D:GLU315 3.1 40.3 1.0
O D:MET312 3.5 30.7 1.0
C7 D:6OX501 3.6 47.9 1.0
C22 D:6OX501 3.6 48.2 1.0
OG D:SER278 3.7 47.5 1.0
CA D:MET312 3.8 29.8 1.0
C10 D:6OX501 4.1 48.4 1.0
C D:MET312 4.1 30.0 1.0
N D:THR316 4.3 39.6 1.0
CA D:GLU315 4.3 37.6 1.0
CG D:MET312 4.3 32.4 1.0
C D:GLU315 4.4 38.8 1.0
OG1 D:THR316 4.5 41.4 1.0
CB D:MET312 4.5 30.5 1.0
CB D:SER278 4.5 46.5 1.0
CD D:GLU315 4.6 40.5 1.0
C12 D:6OX501 4.8 46.0 1.0
O D:ILE311 4.8 30.7 1.0
N D:MET312 4.8 29.9 1.0
CE1 D:PHE329 4.9 45.3 1.0
N D:GLU315 4.9 36.8 1.0

Fluorine binding site 8 out of 8 in 5jy3

Go back to Fluorine Binding Sites List in 5jy3
Fluorine binding site 8 out of 8 in the Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Lxrbeta (Nuclear Receptor Subfamily 1, Group H, Member 2) Complexed with Bms-852927 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F501

b:49.3
occ:1.00
F2 D:6OX501 0.0 49.3 1.0
C27 D:6OX501 1.3 48.2 1.0
C26 D:6OX501 2.3 46.8 1.0
C14 D:6OX501 2.4 48.3 1.0
N2 D:6OX501 2.9 49.8 1.0
CD1 D:PHE271 3.2 48.7 1.0
C17 D:6OX501 3.4 49.1 1.0
CB D:PHE271 3.5 48.5 1.0
O D:PHE271 3.5 49.1 1.0
CL1 D:6OX501 3.5 64.4 1.0
C12 D:6OX501 3.6 46.0 1.0
C15 D:6OX501 3.6 45.5 1.0
CG D:PHE271 3.6 49.2 1.0
C3 D:6OX501 3.8 60.4 1.0
CA D:PHE271 3.8 48.9 1.0
C13 D:6OX501 3.9 49.7 1.0
C11 D:6OX501 4.0 45.3 1.0
C D:PHE271 4.0 48.9 1.0
CE1 D:PHE271 4.1 49.5 1.0
CE2 D:PHE329 4.2 44.7 1.0
C21 D:6OX501 4.2 57.7 1.0
CB D:LEU274 4.3 40.6 1.0
C4 D:6OX501 4.3 56.3 1.0
CE1 D:PHE340 4.4 53.5 1.0
C16 D:6OX501 4.4 49.5 1.0
CD2 D:LEU274 4.5 35.1 1.0
C5 D:6OX501 4.7 54.1 1.0
N1 D:6OX501 4.7 50.5 1.0
CZ D:PHE329 4.7 45.3 1.0
C7 D:6OX501 4.7 47.9 1.0
CD2 D:PHE329 4.8 44.8 1.0
CD2 D:PHE271 4.8 47.6 1.0
CG D:LEU274 5.0 40.2 1.0
N D:ALA275 5.0 44.1 1.0

Reference:

E.K.Kick, B.B.Busch, R.Martin, W.C.Stevens, V.Bollu, Y.Xie, B.C.Boren, M.C.Nyman, M.H.Nanao, L.Nguyen, A.Plonowski, I.G.Schulman, G.Yan, H.Zhang, X.Hou, M.N.Valente, R.Narayanan, K.Behnia, A.D.Rodrigues, B.Brock, J.Smalley, G.H.Cantor, J.Lupisella, P.Sleph, D.Grimm, J.Ostrowski, R.R.Wexler, T.Kirchgessner, R.Mohan. Discovery of Highly Potent Liver X Receptor Beta Agonists. Acs Med Chem Lett V. 7 1207 2016.
ISSN: ISSN 1948-5875
PubMed: 27994765
DOI: 10.1021/ACSMEDCHEMLETT.6B00234
Page generated: Thu Aug 1 10:50:03 2024

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