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Fluorine in PDB 4pp7: Highly Potent and Selective 3-N-Methylquinazoline-4(3H)-One Based Inhibitors of B-RAFV600E Kinase

Enzymatic activity of Highly Potent and Selective 3-N-Methylquinazoline-4(3H)-One Based Inhibitors of B-RAFV600E Kinase

All present enzymatic activity of Highly Potent and Selective 3-N-Methylquinazoline-4(3H)-One Based Inhibitors of B-RAFV600E Kinase:
2.7.11.1;

Protein crystallography data

The structure of Highly Potent and Selective 3-N-Methylquinazoline-4(3H)-One Based Inhibitors of B-RAFV600E Kinase, PDB code: 4pp7 was solved by S.Wenglowsky, L.Ren, J.Grina, J.D.Hansen, E.R.Laird, D.Moreno, V.Dinkel, S.L.Gloor, G.Hastings, S.Rana, K.Rasor, H.L.Sturgis, W.C.Voegtli, G.P.A.Vigers, B.Willis, S.Mathieu, J.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.75 / 3.40
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 107.971, 107.971, 151.669, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 25.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Highly Potent and Selective 3-N-Methylquinazoline-4(3H)-One Based Inhibitors of B-RAFV600E Kinase (pdb code 4pp7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Highly Potent and Selective 3-N-Methylquinazoline-4(3H)-One Based Inhibitors of B-RAFV600E Kinase, PDB code: 4pp7:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4pp7

Go back to Fluorine Binding Sites List in 4pp7
Fluorine binding site 1 out of 4 in the Highly Potent and Selective 3-N-Methylquinazoline-4(3H)-One Based Inhibitors of B-RAFV600E Kinase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Highly Potent and Selective 3-N-Methylquinazoline-4(3H)-One Based Inhibitors of B-RAFV600E Kinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:54.0
occ:1.00
 F8 A:2VX801 0.0 54.0 1.0
C7 A:2VX801 1.4 54.4 1.0
C6 A:2VX801 2.4 52.6 1.0
C2 A:2VX801 2.4 56.0 1.0
N1 A:2VX801 2.8 56.6 1.0
C15 A:2VX801 3.1 58.8 1.0
C16 A:2VX801 3.2 60.2 1.0
CB A:ALA481 3.5 65.1 1.0
CG1 A:VAL471 3.5 99.2 1.0
C3 A:2VX801 3.7 55.6 1.0
C5 A:2VX801 3.7 51.4 1.0
C29 A:2VX801 3.7 55.9 1.0
CB A:LYS483 3.8 87.8 1.0
OG1 A:THR529 4.0 59.8 1.0
C20 A:2VX801 4.0 60.2 1.0
N A:LYS483 4.1 81.3 1.0
C A:ALA481 4.1 70.4 1.0
CG2 A:VAL471 4.2 98.1 1.0
C4 A:2VX801 4.2 52.7 1.0
C17 A:2VX801 4.2 61.6 1.0
C A:VAL482 4.3 76.8 1.0
N A:VAL482 4.3 74.1 1.0
O A:ALA481 4.3 68.6 1.0
CA A:LYS483 4.4 85.9 1.0
CA A:ALA481 4.4 66.6 1.0
CB A:VAL471 4.5 97.5 1.0
O A:VAL482 4.6 74.2 1.0
CG A:LYS483 4.7 88.7 1.0
CA A:VAL482 4.7 75.0 1.0
CD A:LYS483 4.7 89.5 1.0
F9 A:2VX801 4.8 59.5 1.0
O A:ILE527 4.9 75.5 1.0
C19 A:2VX801 4.9 62.3 1.0
C18 A:2VX801 4.9 62.4 1.0

Fluorine binding site 2 out of 4 in 4pp7

Go back to Fluorine Binding Sites List in 4pp7
Fluorine binding site 2 out of 4 in the Highly Potent and Selective 3-N-Methylquinazoline-4(3H)-One Based Inhibitors of B-RAFV600E Kinase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Highly Potent and Selective 3-N-Methylquinazoline-4(3H)-One Based Inhibitors of B-RAFV600E Kinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:59.5
occ:1.00
 F9 A:2VX801 0.0 59.5 1.0
C3 A:2VX801 1.4 55.6 1.0
C4 A:2VX801 2.4 52.7 1.0
C2 A:2VX801 2.4 56.0 1.0
N10 A:2VX801 2.7 53.1 1.0
N1 A:2VX801 2.8 56.6 1.0
C29 A:2VX801 3.1 55.9 1.0
N A:ASP594 3.1 66.5 1.0
CG A:ASP594 3.5 73.9 1.0
OD1 A:ASP594 3.6 76.9 1.0
OD2 A:ASP594 3.6 76.4 1.0
C7 A:2VX801 3.7 54.4 1.0
C5 A:2VX801 3.7 51.4 1.0
C A:GLY593 3.8 67.0 1.0
C15 A:2VX801 3.8 58.8 1.0
CD2 A:LEU514 3.8 55.5 1.0
CA A:ASP594 3.8 67.0 1.0
CA A:GLY593 3.9 65.3 1.0
CE2 A:PHE583 3.9 64.4 1.0
CZ A:PHE583 4.1 65.2 1.0
CB A:ASP594 4.1 68.9 1.0
C6 A:2VX801 4.2 52.6 1.0
C16 A:2VX801 4.3 60.2 1.0
S11 A:2VX801 4.4 57.0 1.0
NZ A:LYS483 4.6 93.2 1.0
O A:GLY593 4.7 68.4 1.0
O28 A:2VX801 4.8 60.6 1.0
F8 A:2VX801 4.8 54.0 1.0
C20 A:2VX801 4.8 60.2 1.0

Fluorine binding site 3 out of 4 in 4pp7

Go back to Fluorine Binding Sites List in 4pp7
Fluorine binding site 3 out of 4 in the Highly Potent and Selective 3-N-Methylquinazoline-4(3H)-One Based Inhibitors of B-RAFV600E Kinase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Highly Potent and Selective 3-N-Methylquinazoline-4(3H)-One Based Inhibitors of B-RAFV600E Kinase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:56.4
occ:1.00
 F8 B:2VX801 0.0 56.4 1.0
C7 B:2VX801 1.4 55.1 1.0
C6 B:2VX801 2.4 53.7 1.0
C2 B:2VX801 2.4 56.3 1.0
N1 B:2VX801 2.8 58.7 1.0
C15 B:2VX801 3.1 61.5 1.0
C16 B:2VX801 3.3 63.2 1.0
CB B:ALA481 3.4 58.4 1.0
CG1 B:VAL471 3.6 63.5 1.0
C5 B:2VX801 3.7 52.6 1.0
C3 B:2VX801 3.7 54.8 1.0
C29 B:2VX801 3.8 59.6 1.0
CG2 B:VAL471 3.8 64.0 1.0
C B:ALA481 4.0 58.9 1.0
C20 B:2VX801 4.0 63.2 1.0
OG1 B:THR529 4.1 62.7 1.0
CB B:LYS483 4.1 60.4 1.0
N B:LYS483 4.1 61.2 1.0
C4 B:2VX801 4.2 52.9 1.0
N B:VAL482 4.2 59.5 1.0
CA B:ALA481 4.3 58.5 1.0
CB B:VAL471 4.3 64.8 1.0
O B:ALA481 4.3 58.0 1.0
C B:VAL482 4.3 61.4 1.0
C17 B:2VX801 4.4 65.4 1.0
CA B:LYS483 4.5 63.1 1.0
O B:VAL482 4.7 62.3 1.0
CA B:VAL482 4.7 60.5 1.0
F9 B:2VX801 4.8 57.5 1.0
O B:ILE527 4.8 58.5 1.0
C19 B:2VX801 4.9 65.7 1.0

Fluorine binding site 4 out of 4 in 4pp7

Go back to Fluorine Binding Sites List in 4pp7
Fluorine binding site 4 out of 4 in the Highly Potent and Selective 3-N-Methylquinazoline-4(3H)-One Based Inhibitors of B-RAFV600E Kinase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Highly Potent and Selective 3-N-Methylquinazoline-4(3H)-One Based Inhibitors of B-RAFV600E Kinase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:57.5
occ:1.00
 F9 B:2VX801 0.0 57.5 1.0
C3 B:2VX801 1.4 54.8 1.0
C2 B:2VX801 2.4 56.3 1.0
C4 B:2VX801 2.4 52.9 1.0
N10 B:2VX801 2.7 50.9 1.0
N1 B:2VX801 2.8 58.7 1.0
C29 B:2VX801 3.0 59.6 1.0
N B:ASP594 3.2 58.2 1.0
OD2 B:ASP594 3.2 69.8 1.0
CB B:ASP594 3.3 63.8 1.0
CA B:ASP594 3.6 60.9 1.0
C7 B:2VX801 3.7 55.1 1.0
C5 B:2VX801 3.7 52.6 1.0
CD2 B:LEU514 3.7 47.1 1.0
C15 B:2VX801 3.7 61.5 1.0
CG B:ASP594 3.7 69.4 1.0
C B:GLY593 3.9 57.3 1.0
CE2 B:PHE583 4.0 57.7 1.0
C16 B:2VX801 4.1 63.2 1.0
CZ B:PHE583 4.1 58.0 1.0
CA B:GLY593 4.2 55.2 1.0
C6 B:2VX801 4.2 53.7 1.0
NZ B:LYS483 4.3 61.8 1.0
S11 B:2VX801 4.4 50.3 1.0
O B:GLY593 4.7 58.0 1.0
C20 B:2VX801 4.8 63.2 1.0
F8 B:2VX801 4.8 56.4 1.0
O28 B:2VX801 4.9 50.6 1.0
OD1 B:ASP594 4.9 72.1 1.0

Reference:

S.Wenglowsky, L.Ren, J.Grina, J.D.Hansen, E.R.Laird, D.Moreno, V.Dinkel, S.L.Gloor, G.Hastings, S.Rana, K.Rasor, H.L.Sturgis, W.C.Voegtli, G.Vigers, B.Willis, S.Mathieu, J.Rudolph. Highly Potent and Selective 3-N-Methylquinazoline-4(3H)-One Based Inhibitors of B-Raf(V600E) Kinase. Bioorg.Med.Chem.Lett. V. 24 1923 2014.
ISSN: ISSN 0960-894X
PubMed: 24675381
DOI: 10.1016/J.BMCL.2014.03.007
Page generated: Sun Dec 13 12:10:55 2020

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