Atomistry » Fluorine » PDB 3g72-3gwv » 3g90
Atomistry »
  Fluorine »
    PDB 3g72-3gwv »
      3g90 »

Fluorine in PDB 3g90: Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One

Enzymatic activity of Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One

All present enzymatic activity of Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One:
2.7.11.24;

Protein crystallography data

The structure of Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One, PDB code: 3g90 was solved by X.Xie, M.D.Jacobs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.26 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.655, 72.289, 107.189, 90.00, 90.00, 90.00
R / Rfree (%) 21.5 / 26.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One (pdb code 3g90). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One, PDB code: 3g90:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3g90

Go back to Fluorine Binding Sites List in 3g90
Fluorine binding site 1 out of 2 in the Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
X:F1

b:38.7
occ:1.00
F11 X:J721 0.0 38.7 1.0
C10 X:J721 1.4 37.9 1.0
C9 X:J721 2.4 38.3 1.0
C12 X:J721 2.4 37.5 1.0
O X:MET149 3.2 37.5 1.0
C13 X:J721 3.6 38.4 1.0
C8 X:J721 3.6 39.2 1.0
CD1 X:LEU148 3.9 33.0 1.0
O X:ASP150 3.9 37.1 1.0
CG X:LEU148 4.0 36.1 1.0
CD2 X:LEU148 4.0 36.2 1.0
C18 X:J721 4.1 38.8 1.0
CA X:ASP150 4.2 36.8 1.0
C X:MET149 4.2 37.5 1.0
C X:ASP150 4.3 37.2 1.0
N X:ASP150 4.6 37.0 1.0
O5 X:J721 4.8 39.8 1.0
CD1 X:ILE70 4.8 43.6 1.0
CG2 X:ILE70 4.9 44.9 1.0
C14 X:J721 4.9 39.1 1.0
C7 X:J721 4.9 38.1 1.0
CB X:ALA80 5.0 36.9 1.0

Fluorine binding site 2 out of 2 in 3g90

Go back to Fluorine Binding Sites List in 3g90
Fluorine binding site 2 out of 2 in the Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
X:F1

b:39.0
occ:1.00
F23 X:J721 0.0 39.0 1.0
C22 X:J721 1.3 38.9 1.0
C21 X:J721 2.4 38.6 1.0
C24 X:J721 2.4 38.7 1.0
CG2 X:VAL78 3.1 38.5 1.0
CG1 X:VAL78 3.3 38.0 1.0
CB X:VAL78 3.6 39.2 1.0
OE1 X:GLN75 3.6 52.3 1.0
C20 X:J721 3.6 38.2 1.0
C25 X:J721 3.6 38.5 1.0
C19 X:J721 4.1 38.2 1.0
CD1 X:LEU206 4.2 38.9 1.0
CE X:MET146 4.3 44.0 1.0
CD X:GLN75 4.3 53.6 1.0
CB X:GLN75 4.7 53.4 1.0
O X:GLN75 4.7 52.4 1.0
CD2 X:LEU206 4.9 38.5 1.0
CG X:GLN75 4.9 54.3 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 18:50:53 2024

Last articles

Cl in 4H1P
Cl in 4H1T
Cl in 4H1N
Cl in 4GZE
Cl in 4H16
Cl in 4GYF
Cl in 4H12
Cl in 4GYZ
Cl in 4GZD
Cl in 4GYO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy