Atomistry » Fluorine » PDB 8auu-8bb5 » 8b94
Atomistry »
  Fluorine »
    PDB 8auu-8bb5 »
      8b94 »

Fluorine in PDB 8b94: Crystal Structure of Pparg and NCOR2 with Bay-5516, An Inverse Agonist

Protein crystallography data

The structure of Crystal Structure of Pparg and NCOR2 with Bay-5516, An Inverse Agonist, PDB code: 8b94 was solved by A.Friberg, D.L.Orsi, E.Pook, S.Siegel, C.T.Lemke, T.Stellfeld, V.Puetter, J.Goldstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 54.10 / 1.55
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 60.444, 85.896, 121.271, 90, 90, 90
R / Rfree (%) 21.2 / 24

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Pparg and NCOR2 with Bay-5516, An Inverse Agonist (pdb code 8b94). 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 Pparg and NCOR2 with Bay-5516, An Inverse Agonist, PDB code: 8b94:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 8b94

Go back to Fluorine Binding Sites List in 8b94
Fluorine binding site 1 out of 8 in the Crystal Structure of Pparg and NCOR2 with Bay-5516, An Inverse Agonist


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 Pparg and NCOR2 with Bay-5516, An Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:34.3
occ:1.00
F1 A:Q5O501 0.0 34.3 1.0
C6 A:Q5O501 1.3 37.5 1.0
C1 A:Q5O501 2.4 35.0 1.0
C5 A:Q5O501 2.4 31.3 1.0
N2 A:Q5O501 2.7 37.5 1.0
C16 A:Q5O501 2.8 39.1 1.0
OE1 A:GLN286 3.2 62.5 1.0
CZ A:PHE282 3.2 39.4 1.0
CE1 A:PHE282 3.4 36.2 1.0
CD2 A:LEU453 3.6 39.7 1.0
C2 A:Q5O501 3.6 32.5 1.0
C4 A:Q5O501 3.6 33.0 1.0
O3 A:Q5O501 3.9 33.7 1.0
C17 A:Q5O501 4.1 37.3 1.0
CE2 A:PHE282 4.1 36.7 1.0
CA A:GLN286 4.1 33.2 1.0
CB A:GLN286 4.1 39.0 1.0
C3 A:Q5O501 4.1 31.5 1.0
CZ A:PHE363 4.2 37.2 1.0
CD A:GLN286 4.3 55.4 1.0
CD1 A:PHE282 4.4 38.8 1.0
N A:GLN286 4.4 32.7 1.0
CE1 A:PHE363 4.7 37.5 1.0
CG A:GLN286 4.8 50.3 1.0
O A:PHE282 4.8 33.4 1.0
CG A:LEU453 4.9 39.2 1.0
CD2 A:PHE282 4.9 34.5 1.0
C A:CYS285 4.9 31.2 1.0
CD1 A:LEU453 5.0 42.1 1.0

Fluorine binding site 2 out of 8 in 8b94

Go back to Fluorine Binding Sites List in 8b94
Fluorine binding site 2 out of 8 in the Crystal Structure of Pparg and NCOR2 with Bay-5516, An Inverse Agonist


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 Pparg and NCOR2 with Bay-5516, An Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:52.9
occ:1.00
F2 A:Q5O501 0.0 52.9 1.0
C15 A:Q5O501 1.3 47.5 1.0
O1 A:Q5O501 2.2 34.4 1.0
F3 A:Q5O501 2.2 49.8 1.0
O A:HOH793 2.7 36.2 1.0
C11 A:Q5O501 2.9 29.8 1.0
C10 A:Q5O501 3.0 27.8 1.0
NH1 A:ARG288 3.8 42.6 1.0
CB A:ALA292 3.8 28.2 1.0
CB A:MET329 3.9 29.6 1.0
C12 A:Q5O501 4.2 29.2 1.0
O A:ILE326 4.3 22.4 0.4
C9 A:Q5O501 4.3 31.3 1.0
CZ A:ARG288 4.4 37.6 1.0
CA A:ILE326 4.6 23.1 0.4
O A:HOH703 4.6 36.4 1.0
CG2 A:ILE326 4.7 23.1 0.4
SD A:MET329 4.7 37.4 1.0
CG1 A:ILE326 4.7 26.9 0.6
C A:MET329 4.8 24.3 1.0
CG A:MET329 4.8 33.8 1.0
N A:LEU330 4.8 22.2 1.0
NH2 A:ARG288 4.8 42.8 1.0
CG1 A:ILE326 4.9 24.6 0.4
O A:ILE326 4.9 20.7 0.6
C A:ILE326 4.9 20.9 0.4
CA A:ILE326 4.9 22.2 0.6
NE A:ARG288 4.9 35.9 1.0
CA A:MET329 4.9 24.9 1.0
CB A:ILE326 4.9 22.8 0.4
CA A:ALA292 5.0 27.4 1.0

Fluorine binding site 3 out of 8 in 8b94

Go back to Fluorine Binding Sites List in 8b94
Fluorine binding site 3 out of 8 in the Crystal Structure of Pparg and NCOR2 with Bay-5516, An Inverse Agonist


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 Pparg and NCOR2 with Bay-5516, An Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:49.8
occ:1.00
F3 A:Q5O501 0.0 49.8 1.0
C15 A:Q5O501 1.4 47.5 1.0
O1 A:Q5O501 2.1 34.4 1.0
F2 A:Q5O501 2.2 52.9 1.0
C11 A:Q5O501 3.0 29.8 1.0
N A:LEU330 3.0 22.2 1.0
C A:MET329 3.1 24.3 1.0
CA A:LEU330 3.4 24.2 1.0
CB A:MET329 3.5 29.6 1.0
O A:ILE326 3.5 22.4 0.4
O A:MET329 3.5 23.9 1.0
C10 A:Q5O501 3.7 27.8 1.0
O A:HOH703 3.7 36.4 1.0
CD1 A:LEU330 3.8 34.2 1.0
CA A:MET329 3.9 24.9 1.0
C12 A:Q5O501 3.9 29.2 1.0
O A:ILE326 4.0 20.7 0.6
CB A:LEU330 4.0 26.4 1.0
CD1 A:LEU333 4.1 27.4 1.0
O A:HOH793 4.2 36.2 1.0
CG A:LEU330 4.4 37.8 1.0
C A:ILE326 4.6 20.9 0.4
CG A:LEU333 4.7 24.9 1.0
C A:LEU330 4.7 22.0 1.0
N A:MET329 4.7 23.3 1.0
CG2 A:ILE326 4.9 23.1 0.4
CG A:MET329 4.9 33.8 1.0
C9 A:Q5O501 4.9 31.3 1.0
CA A:ILE326 4.9 23.1 0.4
C A:ILE326 5.0 20.8 0.6

Fluorine binding site 4 out of 8 in 8b94

Go back to Fluorine Binding Sites List in 8b94
Fluorine binding site 4 out of 8 in the Crystal Structure of Pparg and NCOR2 with Bay-5516, An Inverse Agonist


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 Pparg and NCOR2 with Bay-5516, An Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:52.0
occ:1.00
F4 A:Q5O501 0.0 52.0 1.0
C21 A:Q5O501 1.4 44.3 1.0
C20 A:Q5O501 2.4 44.2 1.0
C22 A:Q5O501 2.4 42.0 1.0
CD1 C:ILE2353 2.9 49.3 1.0
C19 A:Q5O501 3.6 40.4 1.0
C23 A:Q5O501 3.7 41.7 1.0
CD1 C:LEU2350 3.7 44.5 1.0
CA C:LEU2350 3.7 40.2 1.0
CG2 A:VAL290 3.8 31.0 1.0
N C:LEU2350 4.1 42.7 1.0
C18 A:Q5O501 4.1 40.2 1.0
CG1 C:ILE2353 4.2 43.4 1.0
CB C:LEU2350 4.3 41.9 1.0
C C:GLY2349 4.4 42.2 1.0
CB C:ILE2353 4.4 42.3 1.0
CG2 A:VAL293 4.4 31.1 1.0
CA A:VAL290 4.5 28.4 1.0
O C:GLY2349 4.5 43.0 1.0
NE2 A:GLN286 4.6 57.9 1.0
CB A:VAL290 4.6 31.5 1.0
CG C:LEU2350 4.7 43.0 1.0
CG2 C:ILE2353 4.8 45.4 1.0
C C:LEU2350 4.9 40.7 1.0
CB A:VAL293 4.9 29.7 1.0
O C:LEU2350 4.9 38.0 1.0

Fluorine binding site 5 out of 8 in 8b94

Go back to Fluorine Binding Sites List in 8b94
Fluorine binding site 5 out of 8 in the Crystal Structure of Pparg and NCOR2 with Bay-5516, An Inverse Agonist


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 Pparg and NCOR2 with Bay-5516, An Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:34.5
occ:1.00
F1 B:Q5O501 0.0 34.5 1.0
C6 B:Q5O501 1.3 31.9 1.0
C1 B:Q5O501 2.3 31.6 1.0
C5 B:Q5O501 2.4 30.0 1.0
OE1 B:GLN286 2.5 60.0 1.0
N2 B:Q5O501 2.7 35.1 1.0
C16 B:Q5O501 2.8 31.9 1.0
CZ B:PHE282 3.2 38.1 1.0
CE1 B:PHE282 3.4 36.8 1.0
CD2 B:LEU453 3.5 30.6 1.0
C2 B:Q5O501 3.6 34.0 1.0
C4 B:Q5O501 3.7 33.7 1.0
CD B:GLN286 3.7 57.0 1.0
O3 B:Q5O501 3.9 31.0 1.0
C17 B:Q5O501 4.0 37.1 1.0
CB B:GLN286 4.1 40.1 1.0
CA B:GLN286 4.1 36.9 1.0
CE2 B:PHE282 4.1 40.1 1.0
C3 B:Q5O501 4.1 32.6 1.0
CZ B:PHE363 4.3 38.9 1.0
CD1 B:PHE282 4.4 35.1 1.0
N B:GLN286 4.5 35.6 1.0
CG B:GLN286 4.5 47.0 1.0
NE2 B:GLN286 4.6 61.6 1.0
CG B:LEU453 4.8 31.8 1.0
O B:PHE282 4.9 33.7 1.0
CD2 B:PHE282 5.0 36.1 1.0
C18 B:Q5O501 5.0 38.8 1.0
CD1 B:LEU453 5.0 35.4 1.0
OG B:SER289 5.0 28.8 0.6
CE1 B:PHE363 5.0 42.5 1.0

Fluorine binding site 6 out of 8 in 8b94

Go back to Fluorine Binding Sites List in 8b94
Fluorine binding site 6 out of 8 in the Crystal Structure of Pparg and NCOR2 with Bay-5516, An Inverse Agonist


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 Pparg and NCOR2 with Bay-5516, An Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:53.4
occ:1.00
F2 B:Q5O501 0.0 53.4 1.0
C15 B:Q5O501 1.4 50.2 1.0
F3 B:Q5O501 2.2 53.2 1.0
O1 B:Q5O501 2.4 45.7 1.0
O B:HOH737 2.9 42.0 1.0
C10 B:Q5O501 3.0 40.8 1.0
C11 B:Q5O501 3.1 43.3 1.0
CB B:ALA292 3.9 28.1 1.0
O B:ILE326 4.0 23.8 1.0
NH1 B:ARG288 4.0 44.8 1.0
CB B:MET329 4.1 25.3 1.0
CA B:ILE326 4.2 21.2 1.0
CG2 B:ILE326 4.2 24.1 1.0
C9 B:Q5O501 4.3 33.6 1.0
C12 B:Q5O501 4.4 38.7 1.0
N B:LEU330 4.5 23.2 1.0
CB B:ILE326 4.6 22.8 1.0
C B:ILE326 4.6 22.8 1.0
CG1 B:ILE326 4.6 26.3 1.0
CZ B:ARG288 4.6 45.2 1.0
C B:MET329 4.8 21.4 1.0
O B:HOH711 4.9 44.4 1.0
SD B:MET329 5.0 33.2 1.0
CA B:LEU330 5.0 24.2 1.0

Fluorine binding site 7 out of 8 in 8b94

Go back to Fluorine Binding Sites List in 8b94
Fluorine binding site 7 out of 8 in the Crystal Structure of Pparg and NCOR2 with Bay-5516, An Inverse Agonist


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 Pparg and NCOR2 with Bay-5516, An Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:53.2
occ:1.00
F3 B:Q5O501 0.0 53.2 1.0
C15 B:Q5O501 1.4 50.2 1.0
O1 B:Q5O501 2.2 45.7 1.0
F2 B:Q5O501 2.2 53.4 1.0
N B:LEU330 3.2 23.2 1.0
CA B:LEU330 3.3 24.2 1.0
C11 B:Q5O501 3.3 43.3 1.0
C B:MET329 3.4 21.4 1.0
O B:MET329 3.6 24.5 1.0
O B:HOH711 3.7 44.4 1.0
CB B:LEU330 3.8 27.7 1.0
CB B:MET329 3.8 25.3 1.0
CD1 B:LEU333 4.0 31.1 1.0
C10 B:Q5O501 4.0 40.8 1.0
O B:ILE326 4.0 23.8 1.0
CD1 B:LEU330 4.0 30.1 1.0
CA B:MET329 4.2 22.3 1.0
C12 B:Q5O501 4.3 38.7 1.0
O B:HOH737 4.4 42.0 1.0
CG B:LEU333 4.5 30.1 1.0
CG B:LEU330 4.5 30.9 1.0
NH1 B:ARG288 4.6 44.8 1.0
C B:LEU330 4.6 25.2 1.0
O B:HOH613 4.7 50.8 1.0

Fluorine binding site 8 out of 8 in 8b94

Go back to Fluorine Binding Sites List in 8b94
Fluorine binding site 8 out of 8 in the Crystal Structure of Pparg and NCOR2 with Bay-5516, An Inverse Agonist


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 Pparg and NCOR2 with Bay-5516, An Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:48.7
occ:1.00
F4 B:Q5O501 0.0 48.7 1.0
C21 B:Q5O501 1.4 46.5 1.0
C20 B:Q5O501 2.4 42.0 1.0
C22 B:Q5O501 2.4 44.8 1.0
CD1 D:ILE2353 3.1 49.1 1.0
CD1 D:LEU2350 3.6 45.6 1.0
C19 B:Q5O501 3.6 37.7 1.0
C23 B:Q5O501 3.7 43.4 1.0
CG2 B:VAL290 3.8 39.1 1.0
CG2 B:VAL293 4.0 29.5 1.0
CA D:LEU2350 4.1 43.4 1.0
C18 B:Q5O501 4.2 38.8 1.0
CA B:VAL290 4.3 32.2 1.0
CG1 D:ILE2353 4.3 47.0 1.0
CB D:ILE2353 4.3 41.7 1.0
CG2 D:ILE2353 4.3 43.0 1.0
CB B:VAL293 4.5 26.3 1.0
CB D:LEU2350 4.5 45.5 1.0
CB B:VAL290 4.5 34.6 1.0
CG D:LEU2350 4.7 45.5 1.0
CG1 B:VAL293 4.7 29.5 1.0
N D:LEU2350 4.7 47.5 1.0
N B:VAL290 4.8 29.2 1.0
CG1 B:VAL290 4.9 35.1 1.0
NE2 B:GLN286 4.9 61.6 1.0
O B:SER289 5.0 28.9 0.4

Reference:

D.L.Orsi, S.J.Ferrara, S.Siegel, A.Friberg, L.Bouche, E.Pook, P.Lienau, J.P.Bluck, C.T.Lemke, G.Akcay, T.Stellfeld, H.Meyer, V.Putter, S.J.Holton, D.Korr, I.Jerchel-Furau, C.Pantelidou, C.A.Strathdee, M.Meyerson, K.Eis, J.T.Goldstein. Discovery and Characterization of Orally Bioavailable 4-Chloro-6-Fluoroisophthalamides As Covalent Pparg Inverse-Agonists. Bioorg.Med.Chem. V. 78 17130 2022.
ISSN: ESSN 1464-3391
PubMed: 36542958
DOI: 10.1016/J.BMC.2022.117130
Page generated: Fri Aug 2 16:45:05 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy