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Fluorine in PDB 3ttj: Crystal Structure of JNK3 Complexed with Cc-359, A Jnk Inhibitor For the Prevention of Ischemia-Reperfusion Injury

Enzymatic activity of Crystal Structure of JNK3 Complexed with Cc-359, A Jnk Inhibitor For the Prevention of Ischemia-Reperfusion Injury

All present enzymatic activity of Crystal Structure of JNK3 Complexed with Cc-359, A Jnk Inhibitor For the Prevention of Ischemia-Reperfusion Injury:
2.7.11.24;

Protein crystallography data

The structure of Crystal Structure of JNK3 Complexed with Cc-359, A Jnk Inhibitor For the Prevention of Ischemia-Reperfusion Injury, PDB code: 3ttj was solved by V.Plantevin-Krenitsky, M.Delgado, L.Nadolny, K.Sahasrabudhe, S.Ayala, S.Clareen, R.Hilgraf, R.Albers, A.Kois, K.Hughes, J.Wright, J.Nowakowski, E.Sudbeck, S.Ghosh, S.Bahmanyar, P.Chamberlain, J.Muir, B.E.Cathers, D.Giegel, L.Xu, M.Celeridad, M.Moghaddam, O.Khatsenko, P.Omholt, J.Katz, S.Pai, R.Fan, Y.Tang, M.A.Shirley, B.Benish, K.Blease, H.Raymon, S.Bhagwat, B.Bennett, Y.Satoh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 16.10 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.173, 70.733, 106.396, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 27.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of JNK3 Complexed with Cc-359, A Jnk Inhibitor For the Prevention of Ischemia-Reperfusion Injury (pdb code 3ttj). 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 Crystal Structure of JNK3 Complexed with Cc-359, A Jnk Inhibitor For the Prevention of Ischemia-Reperfusion Injury, PDB code: 3ttj:

Fluorine binding site 1 out of 1 in 3ttj

Go back to Fluorine Binding Sites List in 3ttj
Fluorine binding site 1 out of 1 in the Crystal Structure of JNK3 Complexed with Cc-359, A Jnk Inhibitor For the Prevention of Ischemia-Reperfusion Injury


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of JNK3 Complexed with Cc-359, A Jnk Inhibitor For the Prevention of Ischemia-Reperfusion Injury within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F465

b:25.0
occ:1.00
F1 A:JBI465 0.0 25.0 1.0
C13 A:JBI465 1.3 21.9 1.0
C14 A:JBI465 2.4 21.3 1.0
C8 A:JBI465 2.4 20.4 1.0
N6 A:JBI465 2.8 19.8 1.0
N4 A:JBI465 2.9 26.0 1.0
C5 A:JBI465 3.0 20.3 1.0
CG1 A:VAL78 3.3 24.6 1.0
CB A:ALA91 3.5 17.9 1.0
C15 A:JBI465 3.6 24.5 1.0
C17 A:JBI465 3.6 18.6 1.0
CB A:LYS93 3.7 21.6 1.0
O A:ALA91 3.8 20.2 1.0
C A:ALA91 3.8 21.3 1.0
C2 A:JBI465 3.9 22.8 1.0
N A:LYS93 3.9 20.1 1.0
N3 A:JBI465 4.0 24.3 1.0
CG A:MET146 4.0 19.8 1.0
N A:ILE92 4.1 17.5 1.0
SD A:MET146 4.1 28.8 1.0
CG2 A:VAL78 4.1 22.0 1.0
C16 A:JBI465 4.1 23.8 1.0
C A:ILE92 4.2 19.6 1.0
CA A:ALA91 4.3 19.2 1.0
CA A:LYS93 4.3 20.7 1.0
CB A:VAL78 4.4 23.6 1.0
O A:LEU144 4.4 17.3 1.0
C1 A:JBI465 4.5 22.3 1.0
CA A:ILE92 4.5 17.6 1.0
O A:ILE92 4.7 17.2 1.0
CG A:LYS93 4.7 24.3 1.0
CD A:LYS93 4.8 21.3 1.0
C3 A:JBI465 4.8 23.7 1.0
C6 A:JBI465 4.9 22.8 1.0

Reference:

V.P.Krenitsky, M.Delgado, L.Nadolny, K.Sahasrabudhe, L.Ayala, S.S.Clareen, R.Hilgraf, R.Albers, A.Kois, K.Hughes, J.Wright, J.Nowakowski, E.Sudbeck, S.Ghosh, S.Bahmanyar, P.Chamberlain, J.Muir, B.E.Cathers, D.Giegel, L.Xu, M.Celeridad, M.Moghaddam, O.Khatsenko, P.Omholt, J.Katz, S.Pai, R.Fan, Y.Tang, M.A.Shirley, B.Benish, K.Blease, H.Raymon, S.Bhagwat, I.Henderson, A.G.Cole, B.Bennett, Y.Satoh. Aminopurine Based Jnk Inhibitors For the Prevention of Ischemia Reperfusion Injury. Bioorg.Med.Chem.Lett. V. 22 1427 2012.
ISSN: ISSN 0960-894X
PubMed: 22226655
DOI: 10.1016/J.BMCL.2011.12.028
Page generated: Wed Jul 31 22:45:35 2024

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