Atomistry » Fluorine » PDB 4x7j-4xxs » 4x7j
Atomistry »
  Fluorine »
    PDB 4x7j-4xxs »
      4x7j »

Fluorine in PDB 4x7j: Co-Crystal Structure of Perk with 2-Amino-N-[4-Methoxy-3- (Trifluoromethyl)Phenyl]-4-Methyl-3-[2-(Methylamino)Quinazolin-6- Yl]Benzamide Inhibitor

Enzymatic activity of Co-Crystal Structure of Perk with 2-Amino-N-[4-Methoxy-3- (Trifluoromethyl)Phenyl]-4-Methyl-3-[2-(Methylamino)Quinazolin-6- Yl]Benzamide Inhibitor

All present enzymatic activity of Co-Crystal Structure of Perk with 2-Amino-N-[4-Methoxy-3- (Trifluoromethyl)Phenyl]-4-Methyl-3-[2-(Methylamino)Quinazolin-6- Yl]Benzamide Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of Co-Crystal Structure of Perk with 2-Amino-N-[4-Methoxy-3- (Trifluoromethyl)Phenyl]-4-Methyl-3-[2-(Methylamino)Quinazolin-6- Yl]Benzamide Inhibitor, PDB code: 4x7j 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) 42.64 / 2.30
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 81.020, 81.020, 127.617, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 22.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Co-Crystal Structure of Perk with 2-Amino-N-[4-Methoxy-3- (Trifluoromethyl)Phenyl]-4-Methyl-3-[2-(Methylamino)Quinazolin-6- Yl]Benzamide Inhibitor (pdb code 4x7j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Co-Crystal Structure of Perk with 2-Amino-N-[4-Methoxy-3- (Trifluoromethyl)Phenyl]-4-Methyl-3-[2-(Methylamino)Quinazolin-6- Yl]Benzamide Inhibitor, PDB code: 4x7j:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4x7j

Go back to Fluorine Binding Sites List in 4x7j
Fluorine binding site 1 out of 3 in the Co-Crystal Structure of Perk with 2-Amino-N-[4-Methoxy-3- (Trifluoromethyl)Phenyl]-4-Methyl-3-[2-(Methylamino)Quinazolin-6- Yl]Benzamide 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 with 2-Amino-N-[4-Methoxy-3- (Trifluoromethyl)Phenyl]-4-Methyl-3-[2-(Methylamino)Quinazolin-6- Yl]Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:56.0
occ:1.00
 F34 A:3Z11101 0.0 56.0 1.0
C32 A:3Z11101 1.3 54.9 1.0
F35 A:3Z11101 2.2 56.5 1.0
F33 A:3Z11101 2.2 54.3 1.0
C28 A:3Z11101 2.3 53.2 1.0
O30 A:3Z11101 2.9 56.1 1.0
C27 A:3Z11101 2.9 53.9 1.0
CD1 A:LEU646 3.1 37.9 1.0
C29 A:3Z11101 3.4 49.0 1.0
C31 A:3Z11101 3.5 54.3 1.0
CD2 A:LEU928 3.6 38.1 1.0
C26 A:3Z11101 4.2 52.6 1.0
CG2 A:ILE651 4.3 32.4 1.0
CD1 A:LEU643 4.4 35.4 1.0
CD1 A:ILE651 4.4 33.7 1.0
C24 A:3Z11101 4.6 47.8 1.0
CG A:LEU646 4.6 37.8 1.0
CD1 A:LEU928 4.7 36.7 1.0
CG A:LEU928 4.7 37.6 1.0
C25 A:3Z11101 4.9 50.2 1.0
CD2 A:LEU933 4.9 53.9 1.0

Fluorine binding site 2 out of 3 in 4x7j

Go back to Fluorine Binding Sites List in 4x7j
Fluorine binding site 2 out of 3 in the Co-Crystal Structure of Perk with 2-Amino-N-[4-Methoxy-3- (Trifluoromethyl)Phenyl]-4-Methyl-3-[2-(Methylamino)Quinazolin-6- Yl]Benzamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Co-Crystal Structure of Perk with 2-Amino-N-[4-Methoxy-3- (Trifluoromethyl)Phenyl]-4-Methyl-3-[2-(Methylamino)Quinazolin-6- Yl]Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:56.5
occ:1.00
 F35 A:3Z11101 0.0 56.5 1.0
C32 A:3Z11101 1.3 54.9 1.0
F34 A:3Z11101 2.2 56.0 1.0
F33 A:3Z11101 2.2 54.3 1.0
C28 A:3Z11101 2.4 53.2 1.0
C29 A:3Z11101 2.7 49.0 1.0
CA A:GLY954 3.4 39.1 1.0
C27 A:3Z11101 3.7 53.9 1.0
O A:VAL953 3.9 38.5 1.0
C24 A:3Z11101 4.1 47.8 1.0
CD1 A:ILE651 4.2 33.7 1.0
O30 A:3Z11101 4.2 56.1 1.0
C A:GLY954 4.2 39.7 1.0
O22 A:3Z11101 4.2 37.3 1.0
N A:GLY954 4.2 38.5 1.0
CG2 A:ILE651 4.3 32.4 1.0
C A:VAL953 4.4 37.8 1.0
N A:ASP955 4.4 40.8 1.0
CD2 A:LEU928 4.7 38.1 1.0
CD2 A:HIS935 4.7 54.6 1.0
CD1 A:LEU928 4.8 36.7 1.0
C26 A:3Z11101 4.8 52.6 1.0
CD1 A:LEU643 5.0 35.4 1.0
C25 A:3Z11101 5.0 50.2 1.0
N23 A:3Z11101 5.0 44.8 1.0
O A:GLY954 5.0 39.4 1.0
C21 A:3Z11101 5.0 39.5 1.0

Fluorine binding site 3 out of 3 in 4x7j

Go back to Fluorine Binding Sites List in 4x7j
Fluorine binding site 3 out of 3 in the Co-Crystal Structure of Perk with 2-Amino-N-[4-Methoxy-3- (Trifluoromethyl)Phenyl]-4-Methyl-3-[2-(Methylamino)Quinazolin-6- Yl]Benzamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Co-Crystal Structure of Perk with 2-Amino-N-[4-Methoxy-3- (Trifluoromethyl)Phenyl]-4-Methyl-3-[2-(Methylamino)Quinazolin-6- Yl]Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:54.3
occ:1.00
 F33 A:3Z11101 0.0 54.3 1.0
C32 A:3Z11101 1.3 54.9 1.0
F34 A:3Z11101 2.2 56.0 1.0
F35 A:3Z11101 2.2 56.5 1.0
C28 A:3Z11101 2.3 53.2 1.0
O30 A:3Z11101 2.8 56.1 1.0
C27 A:3Z11101 2.9 53.9 1.0
C29 A:3Z11101 3.5 49.0 1.0
CD2 A:LEU928 4.0 38.1 1.0
C31 A:3Z11101 4.0 54.3 1.0
CD1 A:LEU928 4.1 36.7 1.0
CD2 A:HIS935 4.2 54.6 1.0
C26 A:3Z11101 4.2 52.6 1.0
C24 A:3Z11101 4.6 47.8 1.0
CG A:LEU928 4.7 37.6 1.0
NE2 A:HIS935 4.8 55.8 1.0
CG A:HIS935 4.9 54.6 1.0
CA A:GLY954 4.9 39.1 1.0
C25 A:3Z11101 4.9 50.2 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: Sun Dec 13 12:14:52 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy