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Fluorine in PDB 5kj2: The Novel P300/Cbp Inhibitor A-485 Uncovers A Unique Mechanism of Action to Target Ar in Castrate Resistant Prostate Cancer

Enzymatic activity of The Novel P300/Cbp Inhibitor A-485 Uncovers A Unique Mechanism of Action to Target Ar in Castrate Resistant Prostate Cancer

All present enzymatic activity of The Novel P300/Cbp Inhibitor A-485 Uncovers A Unique Mechanism of Action to Target Ar in Castrate Resistant Prostate Cancer:
2.3.1.48;

Protein crystallography data

The structure of The Novel P300/Cbp Inhibitor A-485 Uncovers A Unique Mechanism of Action to Target Ar in Castrate Resistant Prostate Cancer, PDB code: 5kj2 was solved by C.G.Jakob, W.Qiu, R.P.Edalji, C.Sun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.39 / 1.95
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 45.192, 102.944, 168.438, 90.00, 90.00, 90.00
R / Rfree (%) 22.5 / 26

Other elements in 5kj2:

The structure of The Novel P300/Cbp Inhibitor A-485 Uncovers A Unique Mechanism of Action to Target Ar in Castrate Resistant Prostate Cancer also contains other interesting chemical elements:

Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Novel P300/Cbp Inhibitor A-485 Uncovers A Unique Mechanism of Action to Target Ar in Castrate Resistant Prostate Cancer (pdb code 5kj2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the The Novel P300/Cbp Inhibitor A-485 Uncovers A Unique Mechanism of Action to Target Ar in Castrate Resistant Prostate Cancer, PDB code: 5kj2:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5kj2

Go back to Fluorine Binding Sites List in 5kj2
Fluorine binding site 1 out of 4 in the The Novel P300/Cbp Inhibitor A-485 Uncovers A Unique Mechanism of Action to Target Ar in Castrate Resistant Prostate Cancer


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Novel P300/Cbp Inhibitor A-485 Uncovers A Unique Mechanism of Action to Target Ar in Castrate Resistant Prostate Cancer within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1701

b:33.3
occ:1.00
 F35 A:6TF1701 0.0 33.3 1.0
C12 A:6TF1701 1.3 31.6 1.0
C6 A:6TF1701 2.3 32.9 1.0
C5 A:6TF1701 2.3 31.4 1.0
CE1 A:PHE1374 3.0 32.7 1.0
CD1 A:PHE1374 3.1 32.4 1.0
CB A:TYR1414 3.4 31.9 1.0
CD1 A:TYR1414 3.4 33.4 1.0
CG A:TYR1414 3.5 31.2 1.0
C3 A:6TF1701 3.6 33.9 1.0
C2 A:6TF1701 3.6 30.8 1.0
CA A:TYR1414 3.9 31.3 1.0
C10 A:6TF1701 4.1 33.8 1.0
CZ A:PHE1374 4.1 30.5 1.0
O A:TYR1414 4.2 35.7 1.0
CE1 A:TYR1414 4.3 33.2 1.0
CD2 A:TYR1414 4.3 31.9 1.0
CG A:PHE1374 4.3 30.6 1.0
CG A:LEU1418 4.4 33.6 1.0
CD2 A:LEU1398 4.4 32.3 1.0
CD1 A:LEU1398 4.4 29.7 1.0
CD1 A:LEU1418 4.4 33.5 1.0
C A:TYR1414 4.4 36.3 1.0
CG A:LEU1398 4.6 29.8 1.0
CD2 A:LEU1418 4.7 38.1 1.0
CH2 A:TRP1466 4.8 34.1 1.0
CZ A:TYR1414 5.0 41.0 1.0
CE2 A:TYR1414 5.0 33.1 1.0

Fluorine binding site 2 out of 4 in 5kj2

Go back to Fluorine Binding Sites List in 5kj2
Fluorine binding site 2 out of 4 in the The Novel P300/Cbp Inhibitor A-485 Uncovers A Unique Mechanism of Action to Target Ar in Castrate Resistant Prostate Cancer


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Novel P300/Cbp Inhibitor A-485 Uncovers A Unique Mechanism of Action to Target Ar in Castrate Resistant Prostate Cancer within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1701

b:48.9
occ:1.00
 F36 A:6TF1701 0.0 48.9 1.0
C25 A:6TF1701 1.4 45.4 1.0
F37 A:6TF1701 2.2 46.0 1.0
F38 A:6TF1701 2.2 45.6 1.0
C24 A:6TF1701 2.3 40.9 1.0
C20 A:6TF1701 2.9 36.9 1.0
NH1 A:ARG1462 3.0 62.0 1.0
CZ A:ARG1462 3.0 66.4 1.0
NH2 A:ARG1462 3.3 56.9 1.0
NE A:ARG1462 3.5 48.4 1.0
N29 A:6TF1701 3.6 38.8 1.0
CD A:ARG1462 4.1 41.4 1.0
CD1 A:TRP1466 4.2 34.4 1.0
O32 A:6TF1701 4.3 36.5 1.0
C15 A:6TF1701 4.4 38.3 1.0
CG A:ARG1462 4.4 34.5 1.0
CB A:PRO1458 4.5 35.5 1.0
C22 A:6TF1701 4.5 35.2 1.0
CG A:TRP1466 4.7 31.2 1.0
O A:HOH2011 4.7 41.5 1.0
CG A:PRO1458 4.8 40.1 1.0
O A:HOH1902 4.8 47.0 1.0
NE1 A:TRP1466 4.9 33.9 1.0
CB A:TRP1466 4.9 29.1 1.0

Fluorine binding site 3 out of 4 in 5kj2

Go back to Fluorine Binding Sites List in 5kj2
Fluorine binding site 3 out of 4 in the The Novel P300/Cbp Inhibitor A-485 Uncovers A Unique Mechanism of Action to Target Ar in Castrate Resistant Prostate Cancer


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Novel P300/Cbp Inhibitor A-485 Uncovers A Unique Mechanism of Action to Target Ar in Castrate Resistant Prostate Cancer within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1701

b:46.0
occ:1.00
 F37 A:6TF1701 0.0 46.0 1.0
C25 A:6TF1701 1.3 45.4 1.0
F38 A:6TF1701 2.1 45.6 1.0
F36 A:6TF1701 2.2 48.9 1.0
C24 A:6TF1701 2.4 40.9 1.0
N29 A:6TF1701 2.8 38.8 1.0
CG A:PRO1458 3.1 40.1 1.0
C15 A:6TF1701 3.1 38.3 1.0
CB A:PRO1458 3.2 35.5 1.0
O32 A:6TF1701 3.2 36.5 1.0
CD1 A:LEU1463 3.5 28.6 1.0
C22 A:6TF1701 3.6 35.2 1.0
C20 A:6TF1701 3.7 36.9 1.0
NH1 A:ARG1462 4.1 62.0 1.0
CD A:PRO1458 4.2 35.9 1.0
C23 A:6TF1701 4.2 35.0 1.0
CA A:LEU1463 4.3 25.7 1.0
CB A:LEU1463 4.5 25.8 1.0
CZ A:ARG1462 4.5 66.4 1.0
CG A:LEU1463 4.6 29.2 1.0
CA A:PRO1458 4.6 34.6 1.0
CD A:ARG1462 4.6 41.4 1.0
N A:LEU1463 4.7 26.6 1.0
CG A:ARG1462 4.7 34.5 1.0
O31 A:6TF1701 4.7 32.1 1.0
NE A:ARG1462 4.7 48.4 1.0
CB A:TRP1466 4.9 29.1 1.0
O A:ARG1462 5.0 25.4 1.0
O A:HOH1902 5.0 47.0 1.0
CG A:TRP1466 5.0 31.2 1.0
N26 A:6TF1701 5.0 33.0 1.0
C A:ARG1462 5.0 28.8 1.0

Fluorine binding site 4 out of 4 in 5kj2

Go back to Fluorine Binding Sites List in 5kj2
Fluorine binding site 4 out of 4 in the The Novel P300/Cbp Inhibitor A-485 Uncovers A Unique Mechanism of Action to Target Ar in Castrate Resistant Prostate Cancer


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The Novel P300/Cbp Inhibitor A-485 Uncovers A Unique Mechanism of Action to Target Ar in Castrate Resistant Prostate Cancer within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1701

b:45.6
occ:1.00
 F38 A:6TF1701 0.0 45.6 1.0
C25 A:6TF1701 1.3 45.4 1.0
F37 A:6TF1701 2.1 46.0 1.0
F36 A:6TF1701 2.2 48.9 1.0
C24 A:6TF1701 2.4 40.9 1.0
CG A:TRP1466 2.9 31.2 1.0
C20 A:6TF1701 3.0 36.9 1.0
CD1 A:TRP1466 3.0 34.4 1.0
N29 A:6TF1701 3.0 38.8 1.0
CB A:TRP1466 3.1 29.1 1.0
C22 A:6TF1701 3.2 35.2 1.0
CD2 A:TRP1466 3.7 31.1 1.0
NE1 A:TRP1466 3.8 33.9 1.0
CD1 A:LEU1463 4.1 28.6 1.0
C15 A:6TF1701 4.1 38.3 1.0
CE2 A:TRP1466 4.2 34.9 1.0
C10 A:6TF1701 4.4 33.8 1.0
O A:ARG1462 4.4 25.4 1.0
CA A:LEU1463 4.4 25.7 1.0
CE3 A:TRP1466 4.6 32.3 1.0
O32 A:6TF1701 4.6 36.5 1.0
CA A:TRP1466 4.6 28.6 1.0
O A:HOH1876 4.6 35.0 1.0
O A:HOH2011 4.9 41.5 1.0
CZ A:ARG1462 4.9 66.4 1.0
O A:LEU1463 5.0 29.6 1.0
C A:ARG1462 5.0 28.8 1.0
CG A:ARG1462 5.0 34.5 1.0
N A:LEU1463 5.0 26.6 1.0

Reference:

L.M.Lasko, C.G.Jakob, R.P.Edalji, W.Qiu, D.Montgomery, E.L.Digiammarino, T.M.Hansen, R.M.Risi, R.Frey, V.Manaves, B.Shaw, M.Algire, P.Hessler, L.T.Lam, T.Uziel, E.Faivre, D.Ferguson, F.G.Buchanan, R.L.Martin, M.Torrent, G.G.Chiang, K.Karukurichi, J.W.Langston, B.T.Weinert, C.Choudhary, P.De Vries, J.H.Van Drie, D.Mcelligott, E.Kesicki, R.Marmorstein, C.Sun, P.A.Cole, S.H.Rosenberg, M.R.Michaelides, A.Lai, K.D.Bromberg. Discovery of A Selective Catalytic P300/Cbp Inhibitor That Targets Lineage-Specific Tumours. Nature V. 550 128 2017.
ISSN: ESSN 1476-4687
PubMed: 28953875
DOI: 10.1038/NATURE24028
Page generated: Sun Dec 13 12:26:21 2020

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