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Fluorine in PDB 6nx1: Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol

Enzymatic activity of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol

All present enzymatic activity of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol:
2.3.1.48;

Protein crystallography data

The structure of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol, PDB code: 6nx1 was solved by J.A.Khan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.10 / 2.27
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.195, 89.612, 106.158, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 24

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20;

Binding sites:

The binding sites of Fluorine atom in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol (pdb code 6nx1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 20 binding sites of Fluorine where determined in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol, PDB code: 6nx1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 20 in 6nx1

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Fluorine binding site 1 out of 20 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:54.8
occ:0.70
 F1 A:L7D501 0.0 54.8 0.7
F1 A:L7D501 0.3 95.8 0.3
C9 A:L7D501 1.1 95.7 0.3
C9 A:L7D501 1.3 56.8 0.7
F3 A:L7D501 1.8 95.7 0.3
F2 A:L7D501 1.9 96.1 0.3
F2 A:L7D501 2.1 57.7 0.7
F3 A:L7D501 2.1 59.1 0.7
C7 A:L7D501 2.3 95.2 0.3
C7 A:L7D501 2.4 54.8 0.7
F6 A:L7D501 2.6 51.9 0.7
O1 A:L7D501 2.6 52.9 0.7
O1 A:L7D501 2.6 94.9 0.3
F6 A:L7D501 2.8 94.8 0.3
C10 A:L7D501 2.9 52.8 0.7
C10 A:L7D501 3.0 95.0 0.3
CE2 A:PHE420 3.2 60.6 1.0
F4 A:L7D501 3.5 53.2 0.7
F4 A:L7D501 3.5 94.8 0.3
CZ A:PHE420 3.5 58.5 1.0
C2 A:L7D501 3.6 95.3 0.3
C2 A:L7D501 3.8 57.5 0.7
CD1 A:LEU411 3.9 54.9 1.0
CE A:MET425 4.0 47.0 1.0
F5 A:L7D501 4.1 52.0 0.7
C1 A:L7D501 4.1 95.3 0.3
F5 A:L7D501 4.2 95.1 0.3
OG A:SER247 4.4 55.7 1.0
CD2 A:PHE420 4.4 58.6 1.0
C3 A:L7D501 4.5 58.6 0.7
CD2 A:LEU240 4.6 55.3 1.0
CB A:MET243 4.7 52.7 1.0
C1 A:L7D501 4.7 58.9 0.7
C3 A:L7D501 4.7 95.3 0.3
CG A:LEU411 4.8 55.5 1.0
CE1 A:PHE420 4.9 59.7 1.0
N A:ALA244 4.9 44.8 1.0
C A:MET243 4.9 50.5 1.0
CG A:MET243 5.0 59.8 1.0

Fluorine binding site 2 out of 20 in 6nx1

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Fluorine binding site 2 out of 20 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:95.8
occ:0.30
 F1 A:L7D501 0.0 95.8 0.3
F1 A:L7D501 0.3 54.8 0.7
C9 A:L7D501 1.3 95.7 0.3
C9 A:L7D501 1.6 56.8 0.7
F2 A:L7D501 2.1 96.1 0.3
F3 A:L7D501 2.1 95.7 0.3
C7 A:L7D501 2.4 95.2 0.3
F3 A:L7D501 2.4 59.1 0.7
F2 A:L7D501 2.4 57.7 0.7
F6 A:L7D501 2.5 51.9 0.7
C7 A:L7D501 2.5 54.8 0.7
O1 A:L7D501 2.5 52.9 0.7
O1 A:L7D501 2.6 94.9 0.3
F6 A:L7D501 2.7 94.8 0.3
C10 A:L7D501 2.9 52.8 0.7
C10 A:L7D501 3.0 95.0 0.3
CE2 A:PHE420 3.1 60.6 1.0
CZ A:PHE420 3.4 58.5 1.0
F4 A:L7D501 3.5 53.2 0.7
F4 A:L7D501 3.6 94.8 0.3
CD1 A:LEU411 3.6 54.9 1.0
C2 A:L7D501 3.8 95.3 0.3
CE A:MET425 3.8 47.0 1.0
C2 A:L7D501 3.9 57.5 0.7
F5 A:L7D501 4.1 52.0 0.7
F5 A:L7D501 4.2 95.1 0.3
C1 A:L7D501 4.4 95.3 0.3
CD2 A:PHE420 4.4 58.6 1.0
CG A:LEU411 4.5 55.5 1.0
OG A:SER247 4.5 55.7 1.0
CE1 A:PHE420 4.7 59.7 1.0
CD2 A:LEU240 4.7 55.3 1.0
C3 A:L7D501 4.8 58.6 0.7
C1 A:L7D501 4.8 58.9 0.7
C3 A:L7D501 4.8 95.3 0.3
NE2 A:HIS407 4.9 54.5 1.0

Fluorine binding site 3 out of 20 in 6nx1

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Fluorine binding site 3 out of 20 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:57.7
occ:0.70
 F2 A:L7D501 0.0 57.7 0.7
F3 A:L7D501 0.4 95.7 0.3
C9 A:L7D501 1.3 56.8 0.7
C9 A:L7D501 1.4 95.7 0.3
F2 A:L7D501 2.1 96.1 0.3
F1 A:L7D501 2.1 54.8 0.7
F3 A:L7D501 2.1 59.1 0.7
C7 A:L7D501 2.3 95.2 0.3
C7 A:L7D501 2.4 54.8 0.7
F1 A:L7D501 2.4 95.8 0.3
F4 A:L7D501 2.6 94.8 0.3
F4 A:L7D501 2.7 53.2 0.7
C1 A:L7D501 2.7 95.3 0.3
C10 A:L7D501 2.9 52.8 0.7
C2 A:L7D501 2.9 95.3 0.3
C10 A:L7D501 2.9 95.0 0.3
C2 A:L7D501 3.1 57.5 0.7
C3 A:L7D501 3.2 58.6 0.7
CG A:MET243 3.3 59.8 1.0
CB A:MET243 3.3 52.7 1.0
F6 A:L7D501 3.3 51.9 0.7
F6 A:L7D501 3.4 94.8 0.3
O1 A:L7D501 3.5 52.9 0.7
O1 A:L7D501 3.5 94.9 0.3
CD2 A:LEU240 3.7 55.3 1.0
C6 A:L7D501 4.0 95.2 0.3
F5 A:L7D501 4.1 95.1 0.3
F5 A:L7D501 4.1 52.0 0.7
CE2 A:PHE420 4.3 60.6 1.0
C3 A:L7D501 4.3 95.3 0.3
C1 A:L7D501 4.4 58.9 0.7
C4 A:L7D501 4.5 60.5 0.7
CA A:MET243 4.5 48.6 1.0
C A:MET243 4.6 50.5 1.0
CZ A:PHE420 4.8 58.5 1.0
N A:ALA244 4.9 44.8 1.0
O A:MET243 4.9 51.3 1.0
O A:LEU240 5.0 52.0 1.0
SD A:MET243 5.0 66.2 1.0
OG A:SER247 5.0 55.7 1.0

Fluorine binding site 4 out of 20 in 6nx1

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Fluorine binding site 4 out of 20 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:96.1
occ:0.30
 F2 A:L7D501 0.0 96.1 0.3
F3 A:L7D501 0.3 59.1 0.7
C9 A:L7D501 1.2 56.8 0.7
C9 A:L7D501 1.3 95.7 0.3
F1 A:L7D501 1.9 54.8 0.7
F2 A:L7D501 2.1 57.7 0.7
F1 A:L7D501 2.1 95.8 0.3
F3 A:L7D501 2.1 95.7 0.3
C7 A:L7D501 2.4 54.8 0.7
C7 A:L7D501 2.4 95.2 0.3
O1 A:L7D501 2.7 52.9 0.7
O1 A:L7D501 2.9 94.9 0.3
C2 A:L7D501 2.9 95.3 0.3
OG A:SER247 3.0 55.7 1.0
C2 A:L7D501 3.1 57.5 0.7
C1 A:L7D501 3.1 95.3 0.3
C10 A:L7D501 3.6 52.8 0.7
C3 A:L7D501 3.7 58.6 0.7
C10 A:L7D501 3.7 95.0 0.3
CG A:MET243 3.7 59.8 1.0
C1 A:L7D501 3.8 58.9 0.7
CB A:MET243 3.8 52.7 1.0
O A:MET243 3.8 51.3 1.0
C3 A:L7D501 3.9 95.3 0.3
F6 A:L7D501 3.9 51.9 0.7
C A:MET243 4.0 50.5 1.0
C15 A:L7D501 4.1 92.2 0.3
F4 A:L7D501 4.1 53.2 0.7
F4 A:L7D501 4.1 94.8 0.3
F6 A:L7D501 4.2 94.8 0.3
C6 A:L7D501 4.2 95.2 0.3
CB A:SER247 4.3 44.0 1.0
C16 A:L7D501 4.5 92.9 0.3
C13 A:L7D501 4.5 82.9 0.7
CA A:MET243 4.5 48.6 1.0
N A:ALA244 4.5 44.8 1.0
C14 A:L7D501 4.6 91.9 0.3
F5 A:L7D501 4.7 52.0 0.7
C4 A:L7D501 4.7 60.5 0.7
C12 A:L7D501 4.8 83.2 0.7
F5 A:L7D501 4.8 95.1 0.3
C6 A:L7D501 4.8 62.6 0.7
CE2 A:PHE420 4.8 60.6 1.0
CE A:MET425 4.8 47.0 1.0
F7 A:L7D501 4.8 91.2 0.3
C4 A:L7D501 4.8 95.4 0.3
CA A:ALA244 4.9 43.5 1.0
C5 A:L7D501 5.0 95.5 0.3

Fluorine binding site 5 out of 20 in 6nx1

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Fluorine binding site 5 out of 20 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:59.1
occ:0.70
 F3 A:L7D501 0.0 59.1 0.7
F2 A:L7D501 0.3 96.1 0.3
C9 A:L7D501 1.3 56.8 0.7
C9 A:L7D501 1.5 95.7 0.3
F1 A:L7D501 2.1 54.8 0.7
F2 A:L7D501 2.1 57.7 0.7
F3 A:L7D501 2.2 95.7 0.3
F1 A:L7D501 2.4 95.8 0.3
C7 A:L7D501 2.4 54.8 0.7
C7 A:L7D501 2.4 95.2 0.3
C2 A:L7D501 2.8 95.3 0.3
O1 A:L7D501 2.8 52.9 0.7
O1 A:L7D501 2.9 94.9 0.3
C2 A:L7D501 3.0 57.5 0.7
C1 A:L7D501 3.0 95.3 0.3
OG A:SER247 3.0 55.7 1.0
C3 A:L7D501 3.5 58.6 0.7
CG A:MET243 3.6 59.8 1.0
C1 A:L7D501 3.6 58.9 0.7
CB A:MET243 3.7 52.7 1.0
C10 A:L7D501 3.7 52.8 0.7
O A:MET243 3.8 51.3 1.0
C3 A:L7D501 3.8 95.3 0.3
C10 A:L7D501 3.8 95.0 0.3
C15 A:L7D501 3.9 92.2 0.3
C6 A:L7D501 4.0 95.2 0.3
C A:MET243 4.0 50.5 1.0
F6 A:L7D501 4.1 51.9 0.7
F4 A:L7D501 4.2 53.2 0.7
F4 A:L7D501 4.2 94.8 0.3
C13 A:L7D501 4.2 82.9 0.7
C16 A:L7D501 4.2 92.9 0.3
CB A:SER247 4.3 44.0 1.0
F6 A:L7D501 4.3 94.8 0.3
CA A:MET243 4.4 48.6 1.0
C14 A:L7D501 4.4 91.9 0.3
C12 A:L7D501 4.5 83.2 0.7
C4 A:L7D501 4.5 60.5 0.7
N A:ALA244 4.5 44.8 1.0
C6 A:L7D501 4.6 62.6 0.7
C4 A:L7D501 4.7 95.4 0.3
F7 A:L7D501 4.7 91.2 0.3
C5 A:L7D501 4.7 95.5 0.3
F5 A:L7D501 4.8 52.0 0.7
F5 A:L7D501 4.8 95.1 0.3
C5 A:L7D501 5.0 66.2 0.7

Fluorine binding site 6 out of 20 in 6nx1

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Fluorine binding site 6 out of 20 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:95.7
occ:0.30
 F3 A:L7D501 0.0 95.7 0.3
F2 A:L7D501 0.4 57.7 0.7
C9 A:L7D501 1.3 56.8 0.7
C9 A:L7D501 1.3 95.7 0.3
F1 A:L7D501 1.8 54.8 0.7
F1 A:L7D501 2.1 95.8 0.3
F2 A:L7D501 2.1 96.1 0.3
F3 A:L7D501 2.2 59.1 0.7
C7 A:L7D501 2.4 95.2 0.3
C7 A:L7D501 2.5 54.8 0.7
F4 A:L7D501 2.6 94.8 0.3
F4 A:L7D501 2.7 53.2 0.7
C10 A:L7D501 2.9 52.8 0.7
C10 A:L7D501 2.9 95.0 0.3
F6 A:L7D501 3.1 51.9 0.7
C1 A:L7D501 3.1 95.3 0.3
C2 A:L7D501 3.2 95.3 0.3
F6 A:L7D501 3.2 94.8 0.3
C2 A:L7D501 3.4 57.5 0.7
CB A:MET243 3.4 52.7 1.0
CD2 A:LEU240 3.5 55.3 1.0
O1 A:L7D501 3.5 52.9 0.7
O1 A:L7D501 3.5 94.9 0.3
C3 A:L7D501 3.6 58.6 0.7
CG A:MET243 3.6 59.8 1.0
CE2 A:PHE420 3.9 60.6 1.0
F5 A:L7D501 4.1 95.1 0.3
F5 A:L7D501 4.2 52.0 0.7
CZ A:PHE420 4.4 58.5 1.0
C6 A:L7D501 4.4 95.2 0.3
C3 A:L7D501 4.5 95.3 0.3
C A:MET243 4.6 50.5 1.0
C1 A:L7D501 4.6 58.9 0.7
CA A:MET243 4.6 48.6 1.0
CD2 A:PHE420 4.8 58.6 1.0
N A:ALA244 4.8 44.8 1.0
O A:LEU240 4.8 52.0 1.0
CG A:LEU240 4.8 53.7 1.0
C4 A:L7D501 4.8 60.5 0.7
CA A:LEU240 4.9 48.4 1.0
O A:MET243 5.0 51.3 1.0

Fluorine binding site 7 out of 20 in 6nx1

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Fluorine binding site 7 out of 20 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:53.2
occ:0.70
 F4 A:L7D501 0.0 53.2 0.7
F4 A:L7D501 0.1 94.8 0.3
C10 A:L7D501 1.2 95.0 0.3
C10 A:L7D501 1.3 52.8 0.7
F5 A:L7D501 2.0 95.1 0.3
F6 A:L7D501 2.0 94.8 0.3
F6 A:L7D501 2.1 51.9 0.7
F5 A:L7D501 2.1 52.0 0.7
C7 A:L7D501 2.3 95.2 0.3
C7 A:L7D501 2.4 54.8 0.7
F2 A:L7D501 2.7 57.7 0.7
F3 A:L7D501 2.7 95.7 0.3
C2 A:L7D501 2.9 95.3 0.3
C9 A:L7D501 2.9 95.7 0.3
C9 A:L7D501 3.0 56.8 0.7
C2 A:L7D501 3.1 57.5 0.7
C3 A:L7D501 3.2 58.6 0.7
C1 A:L7D501 3.3 95.3 0.3
O1 A:L7D501 3.4 94.9 0.3
F1 A:L7D501 3.5 54.8 0.7
F1 A:L7D501 3.5 95.8 0.3
O1 A:L7D501 3.5 52.9 0.7
CD2 A:LEU240 3.9 55.3 1.0
C3 A:L7D501 4.0 95.3 0.3
F2 A:L7D501 4.1 96.1 0.3
F3 A:L7D501 4.2 59.1 0.7
CD1 A:ILE414 4.2 53.8 1.0
CD1 A:LEU209 4.3 78.8 1.0
C1 A:L7D501 4.3 58.9 0.7
CD2 A:LEU206 4.4 75.4 1.0
C4 A:L7D501 4.5 60.5 0.7
C6 A:L7D501 4.6 95.2 0.3
CZ A:PHE420 5.0 58.5 1.0

Fluorine binding site 8 out of 20 in 6nx1

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Fluorine binding site 8 out of 20 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:94.8
occ:0.30
 F4 A:L7D501 0.0 94.8 0.3
F4 A:L7D501 0.1 53.2 0.7
C10 A:L7D501 1.3 95.0 0.3
C10 A:L7D501 1.5 52.8 0.7
F6 A:L7D501 2.1 94.8 0.3
F5 A:L7D501 2.1 95.1 0.3
F6 A:L7D501 2.2 51.9 0.7
F5 A:L7D501 2.3 52.0 0.7
C7 A:L7D501 2.4 95.2 0.3
C7 A:L7D501 2.5 54.8 0.7
F2 A:L7D501 2.6 57.7 0.7
F3 A:L7D501 2.6 95.7 0.3
C9 A:L7D501 3.0 95.7 0.3
C9 A:L7D501 3.0 56.8 0.7
C2 A:L7D501 3.0 95.3 0.3
C2 A:L7D501 3.1 57.5 0.7
C3 A:L7D501 3.2 58.6 0.7
C1 A:L7D501 3.3 95.3 0.3
F1 A:L7D501 3.5 54.8 0.7
O1 A:L7D501 3.6 94.9 0.3
F1 A:L7D501 3.6 95.8 0.3
O1 A:L7D501 3.7 52.9 0.7
CD2 A:LEU240 3.8 55.3 1.0
C3 A:L7D501 4.0 95.3 0.3
F2 A:L7D501 4.1 96.1 0.3
F3 A:L7D501 4.2 59.1 0.7
CD1 A:ILE414 4.3 53.8 1.0
CD1 A:LEU209 4.3 78.8 1.0
CD2 A:LEU206 4.4 75.4 1.0
C1 A:L7D501 4.4 58.9 0.7
C4 A:L7D501 4.5 60.5 0.7
C6 A:L7D501 4.5 95.2 0.3
CZ A:PHE420 5.0 58.5 1.0

Fluorine binding site 9 out of 20 in 6nx1

Go back to Fluorine Binding Sites List in 6nx1
Fluorine binding site 9 out of 20 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:52.0
occ:0.70
 F5 A:L7D501 0.0 52.0 0.7
F5 A:L7D501 0.3 95.1 0.3
C10 A:L7D501 1.3 95.0 0.3
C10 A:L7D501 1.3 52.8 0.7
F6 A:L7D501 2.0 94.8 0.3
F6 A:L7D501 2.1 51.9 0.7
F4 A:L7D501 2.1 53.2 0.7
F4 A:L7D501 2.3 94.8 0.3
C7 A:L7D501 2.3 95.2 0.3
C7 A:L7D501 2.4 54.8 0.7
O1 A:L7D501 2.6 94.9 0.3
O1 A:L7D501 2.8 52.9 0.7
C2 A:L7D501 2.9 95.3 0.3
C2 A:L7D501 2.9 57.5 0.7
C3 A:L7D501 3.2 95.3 0.3
NE2 A:HIS407 3.3 54.5 1.0
CD2 A:HIS407 3.5 54.1 1.0
C1 A:L7D501 3.6 58.9 0.7
C3 A:L7D501 3.7 58.6 0.7
C9 A:L7D501 3.7 95.7 0.3
C9 A:L7D501 3.7 56.8 0.7
CD1 A:LEU209 3.8 78.8 1.0
C1 A:L7D501 4.0 95.3 0.3
F1 A:L7D501 4.1 95.8 0.3
CD A:ARG410 4.1 67.5 1.0
F1 A:L7D501 4.1 54.8 0.7
F2 A:L7D501 4.1 57.7 0.7
F3 A:L7D501 4.2 95.7 0.3
C4 A:L7D501 4.4 95.4 0.3
CD1 A:ILE414 4.5 53.8 1.0
CE1 A:HIS407 4.6 54.1 1.0
F2 A:L7D501 4.7 96.1 0.3
C6 A:L7D501 4.7 62.6 0.7
CG A:HIS407 4.8 52.8 1.0
F3 A:L7D501 4.8 59.1 0.7
C4 A:L7D501 4.8 60.5 0.7
CG A:ARG410 4.9 60.9 1.0
CD1 A:LEU411 4.9 54.9 1.0
CB A:LEU411 5.0 51.6 1.0

Fluorine binding site 10 out of 20 in 6nx1

Go back to Fluorine Binding Sites List in 6nx1
Fluorine binding site 10 out of 20 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound-3 Aka 1,1,1,3,3, 3-Hexafluoro-2-{4-[1-(4- Luorobenzenesulfonyl) Cyclopentyl]Phenyl}Propan-2-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:95.1
occ:0.30
 F5 A:L7D501 0.0 95.1 0.3
F5 A:L7D501 0.3 52.0 0.7
C10 A:L7D501 1.3 95.0 0.3
C10 A:L7D501 1.4 52.8 0.7
F4 A:L7D501 2.0 53.2 0.7
F6 A:L7D501 2.1 94.8 0.3
F4 A:L7D501 2.1 94.8 0.3
F6 A:L7D501 2.3 51.9 0.7
C7 A:L7D501 2.4 95.2 0.3
C7 A:L7D501 2.4 54.8 0.7
O1 A:L7D501 2.8 94.9 0.3
C2 A:L7D501 2.9 95.3 0.3
C2 A:L7D501 2.9 57.5 0.7
O1 A:L7D501 3.0 52.9 0.7
C3 A:L7D501 3.2 95.3 0.3
CD1 A:LEU209 3.5 78.8 1.0
C3 A:L7D501 3.5 58.6 0.7
NE2 A:HIS407 3.6 54.5 1.0
C1 A:L7D501 3.6 58.9 0.7
CD2 A:HIS407 3.7 54.1 1.0
C9 A:L7D501 3.7 95.7 0.3
C9 A:L7D501 3.8 56.8 0.7
C1 A:L7D501 3.9 95.3 0.3
CD A:ARG410 4.0 67.5 1.0
F2 A:L7D501 4.1 57.7 0.7
F3 A:L7D501 4.1 95.7 0.3
F1 A:L7D501 4.2 95.8 0.3
F1 A:L7D501 4.2 54.8 0.7
C4 A:L7D501 4.4 95.4 0.3
CD1 A:ILE414 4.5 53.8 1.0
C4 A:L7D501 4.6 60.5 0.7
C6 A:L7D501 4.7 62.6 0.7
F2 A:L7D501 4.8 96.1 0.3
CE1 A:HIS407 4.8 54.1 1.0
F3 A:L7D501 4.8 59.1 0.7
CG A:ARG410 4.9 60.9 1.0
C6 A:L7D501 4.9 95.2 0.3
CG A:HIS407 5.0 52.8 1.0
NE A:ARG410 5.0 75.2 1.0

Reference:

J.W.Duan, Z.Lu, B.Jiang, S.Stachura, C.A.Weigelt, J.S.Sack, J.A.Khan, M.Ruzanov, M.A.Gallele, D.Wu, S.Vanteru, A.K.Gupta, A.Mathur, M.Yarde, D.Shen, D.J.Shuster, V.Boroski, J.H.Xie, L.Zhang, Q.Zhao, W.Foster, L.Salter-Cid, P.H.Carter, T.J.Murali Dhar. Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone As A Novel Rorgt Scaffold: Structure-Based Discovery of A Highly Selective and Orally Active in-Verse Agonist of Rorgt To Be Published.
Page generated: Thu Aug 1 23:13:59 2024

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