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

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

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:

Fluorine

(F)

8 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 8 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl501 b:76.3 occ:1.00 CL1 A:6OX501 0.0 76.3 1.0 C3 A:6OX501 1.7 75.5 1.0 C21 A:6OX501 2.7 76.3 1.0 C4 A:6OX501 2.8 70.9 1.0 C13 A:6OX501 2.9 63.5 1.0 F2 A:6OX501 3.0 56.7 1.0 C5 A:6OX501 3.1 66.5 1.0 C29 A:6OX501 3.1 61.7 1.0 N2 A:6OX501 3.2 60.0 1.0 N1 A:6OX501 3.5 63.3 1.0 C27 A:6OX501 3.5 57.2 1.0 C14 A:6OX501 3.6 57.6 1.0 CD2 A:LEU345 3.6 70.9 1.0 CE1 A:PHE340 3.8 60.1 1.0 C17 A:6OX501 3.9 61.1 1.0 CD1 A:PHE340 3.9 60.9 1.0 C16 A:6OX501 4.0 60.6 1.0 C1 A:6OX501 4.0 74.2 1.0 C6 A:6OX501 4.0 73.9 1.0 CD1 A:ILE350 4.3 57.2 1.0 C2 A:6OX501 4.6 72.5 1.0 C28 A:6OX501 4.6 56.3 1.0 C26 A:6OX501 4.6 56.7 1.0 CG A:LEU345 4.7 70.1 1.0 C15 A:6OX501 4.7 54.7 1.0 CD1 A:ILE353 4.8 45.8 1.0 CG A:PHE271 4.9 47.8 1.0 CZ A:PHE340 4.9 61.0 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl501 b:78.9 occ:1.00 CL2 A:6OX501 0.0 78.9 1.0 C6 A:6OX501 1.7 73.9 1.0 C28 A:6OX501 2.6 56.3 1.0 C2 A:6OX501 2.7 72.5 1.0 C4 A:6OX501 2.7 70.9 1.0 C5 A:6OX501 3.1 66.5 1.0 CB A:MET312 3.7 37.7 1.0 C15 A:6OX501 3.8 54.7 1.0 C1 A:6OX501 4.0 74.2 1.0 C3 A:6OX501 4.0 75.5 1.0 C29 A:6OX501 4.1 61.7 1.0 C11 A:6OX501 4.1 52.6 1.0 SD A:MET312 4.1 39.6 1.0 CD2 A:LEU313 4.2 40.0 1.0 C13 A:6OX501 4.3 63.5 1.0 CD1 A:ILE309 4.4 39.9 1.0 C14 A:6OX501 4.5 57.6 1.0 C21 A:6OX501 4.5 76.3 1.0 CG A:MET312 4.5 37.9 1.0 N A:LEU313 4.6 38.1 1.0 CD1 A:ILE353 4.6 45.8 1.0 CG1 A:ILE309 4.6 39.7 1.0 CG A:LEU313 4.6 41.9 1.0 C A:MET312 4.7 37.7 1.0 N2 A:6OX501 4.8 60.0 1.0 O A:ILE309 4.8 40.3 1.0 CA A:MET312 4.9 37.8 1.0 CE2 A:PHE349 4.9 68.4 1.0 C12 A:6OX501 5.0 52.7 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl501 b:68.3 occ:1.00 CL1 B:6OX501 0.0 68.3 1.0 C3 B:6OX501 1.8 65.2 1.0 C4 B:6OX501 2.7 59.4 1.0 C21 B:6OX501 2.8 62.3 1.0 C29 B:6OX501 2.8 52.0 1.0 C5 B:6OX501 3.0 54.5 1.0 C13 B:6OX501 3.0 51.1 1.0 F2 B:6OX501 3.3 51.8 1.0 N2 B:6OX501 3.3 47.4 1.0 CD1 B:PHE340 3.4 46.0 1.0 CE1 B:PHE340 3.4 43.7 1.0 N1 B:6OX501 3.6 50.6 1.0 C14 B:6OX501 3.7 46.7 1.0 C27 B:6OX501 3.7 44.7 1.0 C6 B:6OX501 4.0 61.5 1.0 C1 B:6OX501 4.1 63.9 1.0 C17 B:6OX501 4.1 48.5 1.0 C16 B:6OX501 4.2 50.3 1.0 CD2 B:LEU345 4.4 48.8 1.0 C28 B:6OX501 4.5 40.8 1.0 C2 B:6OX501 4.6 63.1 1.0 CG B:LEU345 4.6 49.2 1.0 CZ B:PHE340 4.6 44.4 1.0 CG B:PHE340 4.6 46.3 1.0 C26 B:6OX501 4.7 43.4 1.0 CG B:PHE271 4.7 44.7 1.0 C15 B:6OX501 4.7 45.2 1.0 CD1 B:PHE271 4.8 47.5 1.0 CB B:PHE271 4.8 47.5 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl501 b:66.1 occ:1.00 CL2 B:6OX501 0.0 66.1 1.0 C6 B:6OX501 1.7 61.5 1.0 C28 B:6OX501 2.1 40.8 1.0 C4 B:6OX501 2.5 59.4 1.0 C5 B:6OX501 2.7 54.5 1.0 C2 B:6OX501 2.7 63.1 1.0 CD1 B:ILE309 3.5 42.1 1.0 C15 B:6OX501 3.7 45.2 1.0 C29 B:6OX501 3.7 52.0 1.0 C13 B:6OX501 3.9 51.1 1.0 C3 B:6OX501 3.9 65.2 1.0 C1 B:6OX501 4.0 63.9 1.0 CE2 B:PHE349 4.2 53.8 1.0 CZ B:PHE349 4.3 51.8 1.0 C11 B:6OX501 4.3 42.9 1.0 C14 B:6OX501 4.3 46.7 1.0 CD2 B:LEU313 4.3 29.9 1.0 CB B:MET312 4.4 33.9 1.0 N2 B:6OX501 4.4 47.4 1.0 C21 B:6OX501 4.5 62.3 1.0 SD B:MET312 4.6 38.5 1.0 CG B:LEU313 4.6 33.9 1.0 CZ2 B:TRP457 4.7 63.5 1.0 N1 B:6OX501 4.8 50.6 1.0 CD2 B:HIS435 4.9 46.6 1.0 CG1 B:ILE309 4.9 42.8 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl501 b:73.0 occ:1.00 CL1 C:6OX501 0.0 73.0 1.0 C3 C:6OX501 1.7 69.1 1.0 C21 C:6OX501 2.6 68.2 1.0 C29 C:6OX501 2.7 59.5 1.0 C4 C:6OX501 2.7 67.2 1.0 C5 C:6OX501 3.1 65.6 1.0 CD1 C:ILE353 3.8 40.9 1.0 CZ C:PHE329 3.9 51.4 1.0 C1 C:6OX501 3.9 68.7 1.0 CE1 C:PHE340 4.0 61.3 1.0 C6 C:6OX501 4.0 69.3 1.0 C27 C:6OX501 4.0 58.8 1.0 C28 C:6OX501 4.1 65.1 1.0 C26 C:6OX501 4.2 57.5 1.0 CG2 C:ILE353 4.2 40.0 1.0 F2 C:6OX501 4.2 57.6 1.0 OG1 C:THR316 4.2 37.8 1.0 C14 C:6OX501 4.3 59.1 1.0 C13 C:6OX501 4.3 62.3 1.0 CZ C:PHE340 4.4 60.1 1.0 CG2 C:THR316 4.4 39.8 1.0 CE2 C:PHE329 4.4 53.3 1.0 C2 C:6OX501 4.5 68.5 1.0 C12 C:6OX501 4.6 53.5 1.0 C15 C:6OX501 4.7 53.9 1.0 CD1 C:PHE340 4.7 62.2 1.0 N2 C:6OX501 4.7 60.9 1.0 C11 C:6OX501 4.8 53.6 1.0 CB C:THR316 4.9 41.0 1.0 CG1 C:ILE353 4.9 42.7 1.0 CE1 C:PHE329 5.0 50.3 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl501 b:71.0 occ:1.00 CL2 C:6OX501 0.0 71.0 1.0 C6 C:6OX501 1.7 69.3 1.0 C2 C:6OX501 2.6 68.5 1.0 C4 C:6OX501 2.8 67.2 1.0 C13 C:6OX501 3.2 62.3 1.0 C5 C:6OX501 3.3 65.6 1.0 C28 C:6OX501 3.4 65.1 1.0 N2 C:6OX501 3.6 60.9 1.0 N1 C:6OX501 3.6 60.9 1.0 C15 C:6OX501 3.8 53.9 1.0 C1 C:6OX501 3.9 68.7 1.0 C3 C:6OX501 4.0 69.1 1.0 CE2 C:PHE349 4.0 68.1 1.0 C14 C:6OX501 4.0 59.1 1.0 C16 C:6OX501 4.1 58.2 1.0 C17 C:6OX501 4.2 60.3 1.0 CG2 A:VAL439 4.3 55.8 1.0 NE2 C:HIS435 4.4 73.5 1.0 C21 C:6OX501 4.4 68.2 1.0 CE1 C:HIS435 4.5 74.9 1.0 CD2 C:PHE349 4.6 68.2 1.0 CG1 A:VAL439 4.7 55.2 1.0 C29 C:6OX501 4.8 59.5 1.0 CD2 C:HIS435 4.9 71.4 1.0 C11 C:6OX501 4.9 53.6 1.0 CG1 C:ILE309 4.9 42.0 1.0 ND1 C:HIS435 5.0 73.4 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl501 b:64.4 occ:1.00 CL1 D:6OX501 0.0 64.4 1.0 C3 D:6OX501 1.7 60.4 1.0 C4 D:6OX501 2.6 56.3 1.0 C29 D:6OX501 2.6 52.6 1.0 C5 D:6OX501 2.8 54.1 1.0 C21 D:6OX501 2.8 57.7 1.0 C13 D:6OX501 2.9 49.7 1.0 N2 D:6OX501 3.3 49.8 1.0 N1 D:6OX501 3.5 50.5 1.0 CD1 D:PHE340 3.5 54.9 1.0 F2 D:6OX501 3.5 49.3 1.0 CE1 D:PHE340 3.6 53.5 1.0 CD2 D:LEU345 3.7 46.2 1.0 C14 D:6OX501 3.7 48.3 1.0 C27 D:6OX501 3.8 48.2 1.0 C6 D:6OX501 3.9 58.5 1.0 C1 D:6OX501 4.1 59.8 1.0 C17 D:6OX501 4.2 49.1 1.0 C16 D:6OX501 4.2 49.5 1.0 C28 D:6OX501 4.3 35.5 1.0 CD1 D:ILE350 4.5 50.1 1.0 C2 D:6OX501 4.5 59.9 1.0 CG D:LEU345 4.5 48.0 1.0 CG D:PHE340 4.7 53.1 1.0 C15 D:6OX501 4.7 45.5 1.0 CZ D:PHE340 4.8 50.0 1.0 CD1 D:ILE353 4.9 39.9 1.0 C26 D:6OX501 4.9 46.8 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl501 b:63.5 occ:1.00 CL2 D:6OX501 0.0 63.5 1.0 C6 D:6OX501 1.7 58.5 1.0 C28 D:6OX501 2.2 35.5 1.0 C4 D:6OX501 2.5 56.3 1.0 C2 D:6OX501 2.8 59.9 1.0 C5 D:6OX501 2.8 54.1 1.0 C15 D:6OX501 3.5 45.5 1.0 CD1 D:ILE309 3.6 42.4 1.0 C3 D:6OX501 3.8 60.4 1.0 C13 D:6OX501 3.9 49.7 1.0 C11 D:6OX501 4.0 45.3 1.0 C29 D:6OX501 4.0 52.6 1.0 C1 D:6OX501 4.0 59.8 1.0 C14 D:6OX501 4.2 48.3 1.0 CB D:MET312 4.3 30.5 1.0 SD D:MET312 4.3 36.6 1.0 CD2 D:LEU313 4.3 30.7 1.0 N2 D:6OX501 4.4 49.8 1.0 CE2 D:PHE349 4.5 54.4 1.0 C21 D:6OX501 4.5 57.7 1.0 CG D:LEU313 4.6 32.3 1.0 CZ D:PHE349 4.7 55.2 1.0 CG D:MET312 4.7 32.4 1.0 CG1 D:ILE309 4.9 37.6 1.0 N1 D:6OX501 4.9 50.5 1.0 CZ2 D:TRP457 5.0 58.8 1.0

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