Fluorine in PDB 7lje: Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases

Enzymatic activity of Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases

All present enzymatic activity of Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases:
2.3.1.48;

Protein crystallography data

The structure of Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases, PDB code: 7lje was solved by C.G.Jakob, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 74.58 / 2.61
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 151.294, 81.491, 124.095, 90, 117.31, 90
R / Rfree (%) 21.2 / 26.5

Fluorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases (pdb code 7lje). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 20 binding sites of Fluorine where determined in the Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases, PDB code: 7lje:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 20 in 7lje

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Fluorine binding site 1 out of 20 in the Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1701

b:39.7
occ:1.00
 F A:Y2P1701 0.0 39.7 1.0
C2 A:Y2P1701 1.3 38.4 1.0
F2 A:Y2P1701 2.1 38.4 1.0
F1 A:Y2P1701 2.2 39.2 1.0
C1 A:Y2P1701 2.3 36.0 1.0
C A:Y2P1701 2.9 36.0 1.0
CZ A:ARG1462 3.4 62.5 1.0
NH2 A:ARG1462 3.4 63.1 1.0
O A:HOH1845 3.4 66.5 1.0
NE A:ARG1462 3.7 59.5 1.0
N A:Y2P1701 3.7 33.8 1.0
NH1 A:ARG1462 3.7 61.2 1.0
CG A:ARG1462 3.9 44.3 1.0
CB A:PRO1458 4.2 35.8 1.0
O A:Y2P1701 4.4 31.6 1.0
CD A:ARG1462 4.4 52.7 1.0
CD1 A:TRP1466 4.5 32.4 1.0
C10 A:Y2P1701 4.5 32.2 1.0
C3 A:Y2P1701 4.5 33.1 1.0
CG A:PRO1458 4.7 36.0 1.0
CG A:TRP1466 4.9 31.6 1.0
CB A:TRP1466 4.9 31.9 1.0
O A:ARG1462 5.0 33.6 1.0

Fluorine binding site 2 out of 20 in 7lje

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Fluorine binding site 2 out of 20 in the Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1701

b:39.2
occ:1.00
 F1 A:Y2P1701 0.0 39.2 1.0
C2 A:Y2P1701 1.3 38.4 1.0
F2 A:Y2P1701 2.1 38.4 1.0
F A:Y2P1701 2.2 39.7 1.0
C1 A:Y2P1701 2.4 36.0 1.0
N A:Y2P1701 2.8 33.8 1.0
CB A:PRO1458 2.9 35.8 1.0
CG A:PRO1458 3.1 36.0 1.0
CD1 A:LEU1463 3.3 30.5 1.0
C10 A:Y2P1701 3.4 32.2 1.0
O A:Y2P1701 3.4 31.6 1.0
C3 A:Y2P1701 3.6 33.1 1.0
C A:Y2P1701 3.7 36.0 1.0
CG A:ARG1462 3.9 44.3 1.0
CA A:LEU1463 4.3 31.0 1.0
CD A:PRO1458 4.4 34.0 1.0
CA A:PRO1458 4.5 35.4 1.0
O A:ARG1462 4.5 33.6 1.0
N A:LEU1463 4.5 31.3 1.0
C A:ARG1462 4.6 33.0 1.0
C11 A:Y2P1701 4.6 31.0 1.0
CG A:LEU1463 4.6 30.3 1.0
CB A:TRP1466 4.8 31.9 1.0
CB A:ARG1462 4.8 37.0 1.0
CB A:LEU1463 4.8 30.7 1.0
NE A:ARG1462 4.9 59.5 1.0
CZ A:ARG1462 4.9 62.5 1.0

Fluorine binding site 3 out of 20 in 7lje

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Fluorine binding site 3 out of 20 in the Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1701

b:38.4
occ:1.00
 F2 A:Y2P1701 0.0 38.4 1.0
C2 A:Y2P1701 1.3 38.4 1.0
F1 A:Y2P1701 2.1 39.2 1.0
F A:Y2P1701 2.1 39.7 1.0
C1 A:Y2P1701 2.4 36.0 1.0
C A:Y2P1701 2.9 36.0 1.0
CB A:TRP1466 3.0 31.9 1.0
CG A:TRP1466 3.0 31.6 1.0
N A:Y2P1701 3.1 33.8 1.0
CD1 A:TRP1466 3.1 32.4 1.0
C3 A:Y2P1701 3.1 33.1 1.0
NE1 A:TRP1466 4.0 32.6 1.0
O A:ARG1462 4.0 33.6 1.0
CD2 A:TRP1466 4.0 31.4 1.0
NH1 A:ARG1462 4.1 61.2 1.0
C10 A:Y2P1701 4.2 32.2 1.0
CD1 A:LEU1463 4.4 30.5 1.0
CZ A:ARG1462 4.4 62.5 1.0
C4 A:Y2P1701 4.4 33.0 1.0
CA A:TRP1466 4.4 32.5 1.0
CG A:ARG1462 4.5 44.3 1.0
O A:HOH1845 4.5 66.5 1.0
CE2 A:TRP1466 4.5 31.7 1.0
CA A:LEU1463 4.6 31.0 1.0
C A:ARG1462 4.7 33.0 1.0
O A:Y2P1701 4.7 31.6 1.0
NH2 A:ARG1462 4.7 63.1 1.0
NE A:ARG1462 4.9 59.5 1.0
N A:TRP1466 4.9 33.7 1.0
N A:LEU1463 5.0 31.3 1.0
CE3 A:TRP1466 5.0 31.7 1.0
CB A:PRO1458 5.0 35.8 1.0

Fluorine binding site 4 out of 20 in 7lje

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Fluorine binding site 4 out of 20 in the Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1701

b:33.7
occ:1.00
 F3 A:Y2P1701 0.0 33.7 1.0
C7 A:Y2P1701 1.3 33.3 1.0
C6 A:Y2P1701 2.3 33.1 1.0
C8 A:Y2P1701 2.3 33.1 1.0
CE1 A:PHE1374 3.4 18.3 1.0
C5 A:Y2P1701 3.6 33.0 1.0
C9 A:Y2P1701 3.6 33.0 1.0
CD1 A:PHE1374 3.6 17.9 1.0
CG A:TYR1414 3.6 26.2 1.0
CB A:TYR1414 3.6 25.8 1.0
CD1 A:TYR1414 3.8 27.2 1.0
CD2 A:LEU1398 3.9 35.6 1.0
CD1 A:LEU1398 4.1 35.3 1.0
C4 A:Y2P1701 4.1 33.0 1.0
CD2 A:TYR1414 4.1 26.5 1.0
CG A:LEU1398 4.3 35.2 1.0
CD1 A:LEU1418 4.3 33.4 1.0
CG A:LEU1418 4.4 33.2 1.0
CE1 A:TYR1414 4.5 27.7 1.0
CA A:TYR1414 4.5 26.2 1.0
CH2 A:TRP1466 4.5 32.2 1.0
CZ A:PHE1374 4.6 18.3 1.0
CE2 A:TYR1414 4.8 27.3 1.0
CD2 A:LEU1418 4.8 33.9 1.0
O A:TYR1414 4.9 29.1 1.0
CZ A:TYR1414 4.9 28.0 1.0
CG A:PHE1374 4.9 18.1 1.0
CZ2 A:TRP1466 5.0 31.8 1.0

Fluorine binding site 5 out of 20 in 7lje

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Fluorine binding site 5 out of 20 in the Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1701

b:34.6
occ:1.00
 F4 A:Y2P1701 0.0 34.6 1.0
C15 A:Y2P1701 1.4 32.8 1.0
C14 A:Y2P1701 2.4 31.8 1.0
C16 A:Y2P1701 2.4 31.8 1.0
OD2 A:ASP1399 2.7 31.5 1.0
CG A:ASP1399 2.9 30.3 1.0
OD1 A:ASP1399 2.9 32.0 1.0
N A:TYR1446 3.1 30.5 1.0
C21 A:Y2P1701 3.2 31.9 1.0
C13 A:Y2P1701 3.3 31.0 1.0
C17 A:Y2P1701 3.3 31.3 1.0
CG A:TYR1446 3.3 27.4 1.0
CB A:TYR1446 3.5 28.4 1.0
CD1 A:TYR1446 3.6 26.6 1.0
CE1 A:HIS1451 3.7 27.6 1.0
N5 A:Y2P1701 3.8 30.3 1.0
CD2 A:TYR1446 3.8 27.7 1.0
CA A:TYR1446 3.9 29.2 1.0
O A:ASP1444 4.0 37.3 1.0
C A:ASP1445 4.0 32.2 1.0
CB A:ASP1399 4.0 26.5 1.0
NE2 A:HIS1451 4.1 27.5 1.0
CA A:ASP1445 4.1 33.0 1.0
CE1 A:TYR1446 4.2 27.8 1.0
C20 A:Y2P1701 4.4 32.1 1.0
CE2 A:TYR1446 4.4 28.0 1.0
C18 A:Y2P1701 4.6 31.0 1.0
CZ A:TYR1446 4.6 29.1 1.0
ND1 A:HIS1451 4.6 27.2 1.0
O A:LEU1398 4.7 33.1 1.0
C12 A:Y2P1701 4.7 30.5 1.0
CA A:ASP1399 4.7 26.5 1.0
N A:ILE1447 4.7 28.4 1.0
CB A:PRO1440 4.8 32.4 1.0
C A:ASP1444 4.9 36.5 1.0
C A:TYR1446 4.9 29.4 1.0
N A:ASP1445 5.0 34.6 1.0
C19 A:Y2P1701 5.0 31.2 1.0

Fluorine binding site 6 out of 20 in 7lje

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Fluorine binding site 6 out of 20 in the Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1701

b:44.1
occ:1.00
 F B:Y2P1701 0.0 44.1 1.0
C2 B:Y2P1701 1.3 43.9 1.0
F2 B:Y2P1701 2.1 44.9 1.0
F1 B:Y2P1701 2.1 44.4 1.0
C1 B:Y2P1701 2.4 41.8 1.0
C B:Y2P1701 3.0 41.8 1.0
NE B:ARG1462 3.4 67.8 1.0
N B:Y2P1701 3.6 39.8 1.0
CG B:ARG1462 3.7 57.6 1.0
CZ B:ARG1462 3.7 71.2 1.0
NH2 B:ARG1462 3.8 71.4 1.0
CD1 B:TRP1466 4.1 39.9 1.0
CD B:ARG1462 4.1 62.9 1.0
O B:Y2P1701 4.3 38.6 1.0
C10 B:Y2P1701 4.4 39.2 1.0
C3 B:Y2P1701 4.5 38.6 1.0
CG B:TRP1466 4.5 39.3 1.0
CB B:PRO1458 4.5 49.2 1.0
NH1 B:ARG1462 4.6 70.8 1.0
CB B:TRP1466 4.6 39.9 1.0
NE1 B:TRP1466 4.8 40.2 1.0
O B:ARG1462 4.9 47.5 1.0

Fluorine binding site 7 out of 20 in 7lje

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Fluorine binding site 7 out of 20 in the Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1701

b:44.4
occ:1.00
 F1 B:Y2P1701 0.0 44.4 1.0
C2 B:Y2P1701 1.3 43.9 1.0
F2 B:Y2P1701 2.1 44.9 1.0
F B:Y2P1701 2.1 44.1 1.0
C1 B:Y2P1701 2.4 41.8 1.0
N B:Y2P1701 2.7 39.8 1.0
C10 B:Y2P1701 3.1 39.2 1.0
CB B:PRO1458 3.1 49.2 1.0
O B:Y2P1701 3.3 38.6 1.0
CG B:PRO1458 3.3 49.4 1.0
CD1 B:LEU1463 3.4 43.6 1.0
C3 B:Y2P1701 3.5 38.6 1.0
C B:Y2P1701 3.7 41.8 1.0
CG B:ARG1462 4.1 57.6 1.0
C11 B:Y2P1701 4.1 39.6 1.0
CA B:LEU1463 4.3 44.0 1.0
CD B:PRO1458 4.4 48.0 1.0
N B:LEU1463 4.5 45.6 1.0
CA B:PRO1458 4.6 48.9 1.0
CG B:LEU1463 4.7 43.2 1.0
CB B:LEU1463 4.7 43.2 1.0
C B:ARG1462 4.8 47.5 1.0
O B:ARG1462 4.9 47.5 1.0
NE B:ARG1462 4.9 67.8 1.0
CB B:TRP1466 4.9 39.9 1.0
C4 B:Y2P1701 5.0 37.5 1.0

Fluorine binding site 8 out of 20 in 7lje

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Fluorine binding site 8 out of 20 in the Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1701

b:44.9
occ:1.00
 F2 B:Y2P1701 0.0 44.9 1.0
C2 B:Y2P1701 1.3 43.9 1.0
F B:Y2P1701 2.1 44.1 1.0
F1 B:Y2P1701 2.1 44.4 1.0
C1 B:Y2P1701 2.4 41.8 1.0
C B:Y2P1701 2.8 41.8 1.0
CB B:TRP1466 2.9 39.9 1.0
CG B:TRP1466 2.9 39.3 1.0
N B:Y2P1701 3.0 39.8 1.0
C3 B:Y2P1701 3.1 38.6 1.0
CD1 B:TRP1466 3.1 39.9 1.0
CD2 B:TRP1466 3.7 38.8 1.0
NE1 B:TRP1466 4.0 40.2 1.0
CD1 B:LEU1463 4.0 43.6 1.0
C10 B:Y2P1701 4.1 39.2 1.0
O B:ARG1462 4.1 47.5 1.0
CA B:LEU1463 4.3 44.0 1.0
CE2 B:TRP1466 4.3 39.4 1.0
CA B:TRP1466 4.4 40.5 1.0
C4 B:Y2P1701 4.4 37.5 1.0
CG B:ARG1462 4.5 57.6 1.0
C B:ARG1462 4.6 47.5 1.0
CE3 B:TRP1466 4.6 38.7 1.0
O B:Y2P1701 4.6 38.6 1.0
O B:LEU1463 4.6 44.1 1.0
N B:LEU1463 4.7 45.6 1.0
C B:LEU1463 5.0 44.3 1.0
N B:TRP1466 5.0 41.3 1.0

Fluorine binding site 9 out of 20 in 7lje

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Fluorine binding site 9 out of 20 in the Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1701

b:36.6
occ:1.00
 F3 B:Y2P1701 0.0 36.6 1.0
C7 B:Y2P1701 1.4 36.3 1.0
C6 B:Y2P1701 2.3 36.2 1.0
C8 B:Y2P1701 2.3 36.4 1.0
CE1 B:PHE1374 3.3 25.7 1.0
CB B:TYR1414 3.3 31.5 1.0
CG B:TYR1414 3.4 31.9 1.0
CD1 B:TYR1414 3.5 32.3 1.0
CD1 B:PHE1374 3.5 25.1 1.0
C5 B:Y2P1701 3.6 36.8 1.0
C9 B:Y2P1701 3.6 36.8 1.0
CA B:TYR1414 4.1 31.2 1.0
CD2 B:TYR1414 4.1 32.4 1.0
C4 B:Y2P1701 4.1 37.5 1.0
CE1 B:TYR1414 4.3 33.0 1.0
CD1 B:LEU1398 4.3 36.1 1.0
CG B:LEU1418 4.3 31.1 1.0
CD2 B:LEU1398 4.3 36.4 1.0
CD1 B:LEU1418 4.4 31.7 1.0
CZ B:PHE1374 4.5 25.4 1.0
O B:TYR1414 4.5 32.9 1.0
CH2 B:TRP1466 4.5 39.6 1.0
CG B:LEU1398 4.6 36.4 1.0
C B:TYR1414 4.6 32.0 1.0
CD2 B:LEU1418 4.7 31.3 1.0
CE2 B:TYR1414 4.8 33.1 1.0
CG B:PHE1374 4.8 24.3 1.0
CZ B:TYR1414 4.8 34.0 1.0
CZ2 B:TRP1466 5.0 39.6 1.0

Fluorine binding site 10 out of 20 in 7lje

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Fluorine binding site 10 out of 20 in the Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1701

b:43.8
occ:1.00
 F4 B:Y2P1701 0.0 43.8 1.0
C15 B:Y2P1701 1.4 42.8 1.0
C14 B:Y2P1701 2.3 41.8 1.0
C16 B:Y2P1701 2.4 42.6 1.0
N B:TYR1446 3.0 41.0 1.0
C21 B:Y2P1701 3.1 42.8 1.0
O B:ASP1444 3.1 51.8 1.0
CG B:TYR1446 3.3 39.4 1.0
CD2 B:TYR1446 3.3 40.1 1.0
OD2 B:ASP1399 3.3 38.4 1.0
C17 B:Y2P1701 3.4 42.1 1.0
C13 B:Y2P1701 3.4 41.6 1.0
CB B:TYR1446 3.5 39.2 1.0
CG B:ASP1399 3.7 36.6 1.0
OD1 B:ASP1399 3.7 36.2 1.0
C B:ASP1445 3.7 43.4 1.0
CA B:ASP1445 3.7 46.0 1.0
CA B:TYR1446 3.8 39.9 1.0
CD1 B:TYR1446 3.8 39.5 1.0
CE1 B:HIS1451 3.9 32.8 1.0
CE2 B:TYR1446 4.0 40.6 1.0
C B:ASP1444 4.1 51.2 1.0
N5 B:Y2P1701 4.2 40.6 1.0
NE2 B:HIS1451 4.3 32.5 1.0
C20 B:Y2P1701 4.4 43.9 1.0
N B:ASP1445 4.4 48.3 1.0
CE1 B:TYR1446 4.4 40.2 1.0
CB B:PRO1440 4.4 53.7 1.0
CZ B:TYR1446 4.4 41.5 1.0
C18 B:Y2P1701 4.6 42.4 1.0
CG B:PRO1440 4.7 53.5 1.0
C12 B:Y2P1701 4.7 41.4 1.0
O B:ASP1445 4.8 43.4 1.0
CB B:ASP1399 4.8 34.5 1.0
ND1 B:HIS1451 4.8 33.0 1.0
C19 B:Y2P1701 5.0 43.1 1.0

Reference:

Z.Ji, R.F.Clark, V.Bhat, T.Matthew Hansen, L.M.Lasko, K.D.Bromberg, V.Manaves, M.Algire, R.Martin, W.Qiu, M.Torrent, C.G.Jakob, H.Liu, P.A.Cole, R.Marmorstein, E.A.Kesicki, A.Lai, M.R.Michaelides. Discovery of Spirohydantoins As Selective, Orally Bioavailable Inhibitors of P300/Cbp Histone Acetyltransferases. Bioorg.Med.Chem.Lett. 27854 2021.
ISSN: ESSN 1464-3405
PubMed: 33631370
DOI: 10.1016/J.BMCL.2021.127854
Page generated: Fri Aug 2 08:55:30 2024

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