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Fluorine in PDB 4x7k: Co-Crystal Structure of Perk Bound to 4-{2-Amino-3-[5-Fluoro-2- (Methylamino)Quinazolin-6-Yl]-4-Methylbenzoyl}-1-Methyl-2,5-Diphenyl- 1,2-Dihydro-3H-Pyrazol-3-One Inhibitor

Enzymatic activity of Co-Crystal Structure of Perk Bound to 4-{2-Amino-3-[5-Fluoro-2- (Methylamino)Quinazolin-6-Yl]-4-Methylbenzoyl}-1-Methyl-2,5-Diphenyl- 1,2-Dihydro-3H-Pyrazol-3-One Inhibitor

All present enzymatic activity of Co-Crystal Structure of Perk Bound to 4-{2-Amino-3-[5-Fluoro-2- (Methylamino)Quinazolin-6-Yl]-4-Methylbenzoyl}-1-Methyl-2,5-Diphenyl- 1,2-Dihydro-3H-Pyrazol-3-One Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of Co-Crystal Structure of Perk Bound to 4-{2-Amino-3-[5-Fluoro-2- (Methylamino)Quinazolin-6-Yl]-4-Methylbenzoyl}-1-Methyl-2,5-Diphenyl- 1,2-Dihydro-3H-Pyrazol-3-One Inhibitor, PDB code: 4x7k was solved by P.L.Shaffer, A.M.Long, H.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.88 / 1.80
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 81.757, 81.757, 128.621, 90.00, 90.00, 90.00
R / Rfree (%) 17.6 / 19.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Co-Crystal Structure of Perk Bound to 4-{2-Amino-3-[5-Fluoro-2- (Methylamino)Quinazolin-6-Yl]-4-Methylbenzoyl}-1-Methyl-2,5-Diphenyl- 1,2-Dihydro-3H-Pyrazol-3-One Inhibitor (pdb code 4x7k). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Co-Crystal Structure of Perk Bound to 4-{2-Amino-3-[5-Fluoro-2- (Methylamino)Quinazolin-6-Yl]-4-Methylbenzoyl}-1-Methyl-2,5-Diphenyl- 1,2-Dihydro-3H-Pyrazol-3-One Inhibitor, PDB code: 4x7k:

Fluorine binding site 1 out of 1 in 4x7k

Go back to Fluorine Binding Sites List in 4x7k
Fluorine binding site 1 out of 1 in the Co-Crystal Structure of Perk Bound to 4-{2-Amino-3-[5-Fluoro-2- (Methylamino)Quinazolin-6-Yl]-4-Methylbenzoyl}-1-Methyl-2,5-Diphenyl- 1,2-Dihydro-3H-Pyrazol-3-One Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Crystal Structure of Perk Bound to 4-{2-Amino-3-[5-Fluoro-2- (Methylamino)Quinazolin-6-Yl]-4-Methylbenzoyl}-1-Methyl-2,5-Diphenyl- 1,2-Dihydro-3H-Pyrazol-3-One Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:24.7
occ:1.00
 F1 A:3Z31101 0.0 24.7 1.0
C25 A:3Z31101 1.3 23.1 1.0
C23 A:3Z31101 2.3 22.1 1.0
C26 A:3Z31101 2.4 24.6 1.0
C21 A:3Z31101 2.8 20.0 1.0
C30 A:3Z31101 2.8 23.3 1.0
CB A:MET888 3.3 17.4 1.0
C22 A:3Z31101 3.4 21.0 1.0
C20 A:3Z31101 3.4 18.1 1.0
O A:GLN889 3.6 20.6 1.0
C29 A:3Z31101 3.6 17.6 1.0
N3 A:3Z31101 3.7 21.1 1.0
C27 A:3Z31101 3.7 23.1 1.0
CG A:MET888 3.7 19.6 1.0
C33 A:3Z31101 3.8 20.2 1.0
O A:HOH1356 3.9 34.6 1.0
CB A:ALA620 4.0 20.9 1.0
CE2 A:PHE956 4.1 22.0 1.0
N4 A:3Z31101 4.1 22.7 1.0
C28 A:3Z31101 4.1 26.9 1.0
CG1 A:VAL652 4.5 24.8 1.0
C19 A:3Z31101 4.5 18.8 1.0
C17 A:3Z31101 4.5 20.0 1.0
CD2 A:PHE956 4.5 25.0 1.0
CA A:MET888 4.6 18.4 1.0
CB A:VAL652 4.6 21.8 1.0
C A:MET888 4.7 18.5 1.0
C A:GLN889 4.7 19.7 1.0
N5 A:3Z31101 4.8 25.3 1.0
CZ A:PHE956 4.8 20.8 1.0
N A:GLN889 4.9 18.3 1.0
C18 A:3Z31101 4.9 19.6 1.0
C31 A:3Z31101 5.0 23.4 1.0
CE A:MET888 5.0 18.2 1.0

Reference:

A.L.Smith, K.L.Andrews, H.Beckmann, S.F.Bellon, P.J.Beltran, S.Booker, H.Chen, Y.A.Chung, N.D.D'angelo, J.Dao, K.R.Dellamaggiore, P.Jaeckel, R.Kendall, K.Labitzke, A.M.Long, S.Materna-Reichelt, P.Mitchell, M.H.Norman, D.Powers, M.Rose, P.L.Shaffer, M.M.Wu, J.R.Lipford. Discovery of 1H-Pyrazol-3(2H)-Ones As Potent and Selective Inhibitors of Protein Kinase R-Like Endoplasmic Reticulum Kinase (Perk). J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25587754
DOI: 10.1021/JM5017494
Page generated: Thu Aug 1 06:40:29 2024

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