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Fluorine in PDB 3g9l: JNK3 Bound to (Z)-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl)Methyl)-3- (Hydroxyimino)-4-Styrylindolin-2-One

Enzymatic activity of JNK3 Bound to (Z)-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl)Methyl)-3- (Hydroxyimino)-4-Styrylindolin-2-One

All present enzymatic activity of JNK3 Bound to (Z)-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl)Methyl)-3- (Hydroxyimino)-4-Styrylindolin-2-One:
2.7.11.24;

Protein crystallography data

The structure of JNK3 Bound to (Z)-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl)Methyl)-3- (Hydroxyimino)-4-Styrylindolin-2-One, PDB code: 3g9l was solved by M.D.Jacobs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.83 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.366, 71.859, 107.071, 90.00, 90.00, 90.00
R / Rfree (%) 21.9 / 28.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the JNK3 Bound to (Z)-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl)Methyl)-3- (Hydroxyimino)-4-Styrylindolin-2-One (pdb code 3g9l). 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 JNK3 Bound to (Z)-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl)Methyl)-3- (Hydroxyimino)-4-Styrylindolin-2-One, PDB code: 3g9l:

Fluorine binding site 1 out of 1 in 3g9l

Go back to Fluorine Binding Sites List in 3g9l
Fluorine binding site 1 out of 1 in the JNK3 Bound to (Z)-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl)Methyl)-3- (Hydroxyimino)-4-Styrylindolin-2-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of JNK3 Bound to (Z)-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl)Methyl)-3- (Hydroxyimino)-4-Styrylindolin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
X:F1

b:38.0
occ:1.00
 F11 X:J671 0.0 38.0 1.0
C10 X:J671 1.4 38.5 1.0
C9 X:J671 2.4 36.4 1.0
C12 X:J671 2.4 39.2 1.0
O X:HOH442 2.8 41.1 1.0
O X:MET149 3.1 26.6 1.0
C8 X:J671 3.6 37.4 1.0
CD2 X:LEU148 3.6 22.4 1.0
C13 X:J671 3.7 39.3 1.0
O X:HOH437 3.7 42.6 1.0
CG X:LEU148 3.7 23.3 1.0
CD1 X:LEU148 3.8 21.2 1.0
C18 X:J671 4.1 38.2 1.0
CA X:ASP150 4.1 23.9 1.0
O X:ASP150 4.2 23.5 1.0
C X:MET149 4.2 25.8 1.0
C X:ASP150 4.4 23.1 1.0
N X:ASP150 4.7 25.1 1.0
OD1 X:ASP150 4.7 27.3 1.0
O5 X:J671 4.9 35.6 1.0
C7 X:J671 4.9 34.0 1.0
C14 X:J671 4.9 40.6 1.0
CG2 X:ILE70 5.0 26.9 1.0
CB X:ALA80 5.0 17.2 1.0

Reference:

J.Cao, H.Gao, G.Bemis, F.Salituro, M.Ledeboer, E.Harrington, S.Wilke, P.Taslimi, S.Pazhanisamy, X.Xie, M.Jacobs, J.Green. Structure-Based Design and Parallel Synthesis of N-Benzyl Isatin Oximes As JNK3 Map Kinase Inhibitors. Bioorg.Med.Chem.Lett. V. 19 2891 2009.
ISSN: ISSN 0960-894X
PubMed: 19361991
DOI: 10.1016/J.BMCL.2009.03.043
Page generated: Wed Jul 31 18:50:54 2024

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