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Fluorine in PDB 2o2u: Crystal Structure of Human JNK3 Complexed with N-(3-Cyano-4,5,6,7- Tetrahydro-1-Benzothien-2-Yl)-2-Fluorobenzamide

Enzymatic activity of Crystal Structure of Human JNK3 Complexed with N-(3-Cyano-4,5,6,7- Tetrahydro-1-Benzothien-2-Yl)-2-Fluorobenzamide

All present enzymatic activity of Crystal Structure of Human JNK3 Complexed with N-(3-Cyano-4,5,6,7- Tetrahydro-1-Benzothien-2-Yl)-2-Fluorobenzamide:
2.7.11.24;

Protein crystallography data

The structure of Crystal Structure of Human JNK3 Complexed with N-(3-Cyano-4,5,6,7- Tetrahydro-1-Benzothien-2-Yl)-2-Fluorobenzamide, PDB code: 2o2u was solved by D.Somers, P.Rowland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.321, 71.376, 107.570, 90.00, 90.00, 90.00
R / Rfree (%) 23.2 / 28.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human JNK3 Complexed with N-(3-Cyano-4,5,6,7- Tetrahydro-1-Benzothien-2-Yl)-2-Fluorobenzamide (pdb code 2o2u). 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 Human JNK3 Complexed with N-(3-Cyano-4,5,6,7- Tetrahydro-1-Benzothien-2-Yl)-2-Fluorobenzamide, PDB code: 2o2u:

Fluorine binding site 1 out of 1 in 2o2u

Go back to Fluorine Binding Sites List in 2o2u
Fluorine binding site 1 out of 1 in the Crystal Structure of Human JNK3 Complexed with N-(3-Cyano-4,5,6,7- Tetrahydro-1-Benzothien-2-Yl)-2-Fluorobenzamide


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 Human JNK3 Complexed with N-(3-Cyano-4,5,6,7- Tetrahydro-1-Benzothien-2-Yl)-2-Fluorobenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:42.9
occ:1.00
 F19 A:738403 0.0 42.9 1.0
C16 A:738403 1.3 39.8 1.0
C18 A:738403 2.3 38.0 1.0
C14 A:738403 2.4 39.5 1.0
C13 A:738403 2.9 38.6 1.0
N10 A:738403 2.9 38.1 1.0
CG A:MET146 3.3 30.3 1.0
CB A:ALA91 3.3 23.8 1.0
SD A:MET146 3.3 33.1 1.0
C21 A:738403 3.6 39.5 1.0
C17 A:738403 3.7 40.2 1.0
C A:ALA91 3.8 22.6 1.0
O A:ALA91 3.8 23.1 1.0
CG1 A:VAL78 3.9 31.4 1.0
O15 A:738403 3.9 34.7 1.0
N A:ILE92 4.1 20.7 1.0
CB A:LYS93 4.1 21.1 1.0
C5 A:738403 4.1 36.6 1.0
N A:LYS93 4.1 22.1 1.0
C20 A:738403 4.1 41.0 1.0
CA A:ALA91 4.2 22.9 1.0
C A:ILE92 4.3 21.0 1.0
CB A:MET146 4.4 30.9 1.0
CA A:ILE92 4.5 20.4 1.0
O A:LEU144 4.6 22.7 1.0
C6 A:738403 4.7 35.4 1.0
CA A:LYS93 4.7 22.2 1.0
N A:MET146 4.8 26.9 1.0
C2 A:738403 4.8 33.8 1.0
O A:ILE92 4.8 23.5 1.0
CG2 A:VAL78 4.9 28.9 1.0
N11 A:738403 4.9 35.6 1.0
CE A:MET146 5.0 31.3 1.0
CB A:VAL78 5.0 32.9 1.0

Reference:

R.M.Angell, F.L.Atkinson, M.J.Brown, T.T.Chuang, J.A.Christopher, M.Cichy-Knight, A.K.Dunn, K.E.Hightower, S.Malkakorpi, J.R.Musgrave, M.Neu, P.Rowland, R.L.Shea, J.L.Smith, D.O.Somers, S.A.Thomas, G.Thompson, R.Wang. N-(3-Cyano-4,5,6,7-Tetrahydro-1-Benzothien-2-Yl)Amides As Potent, Selective, Inhibitors of JNK2 and JNK3. Bioorg.Med.Chem.Lett. V. 17 1296 2007.
ISSN: ISSN 0960-894X
PubMed: 17194588
DOI: 10.1016/J.BMCL.2006.12.003
Page generated: Wed Jul 31 15:14:47 2024

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