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Fluorine in PDB 1wbs: Identification of Novel P38 Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation.

Enzymatic activity of Identification of Novel P38 Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation.

All present enzymatic activity of Identification of Novel P38 Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation.:
2.7.1.37;

Protein crystallography data

The structure of Identification of Novel P38 Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation., PDB code: 1wbs was solved by J.Tickle, A.Cleasby, L.A.Devine, H.Jhoti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 70.71 / 1.8
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.775, 85.305, 126.639, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 23.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Identification of Novel P38 Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation. (pdb code 1wbs). 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 Identification of Novel P38 Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation., PDB code: 1wbs:

Fluorine binding site 1 out of 1 in 1wbs

Go back to Fluorine Binding Sites List in 1wbs
Fluorine binding site 1 out of 1 in the Identification of Novel P38 Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Identification of Novel P38 Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1355

b:23.2
occ:1.00
 F1 A:LI21355 0.0 23.2 1.0
C2 A:LI21355 1.3 22.3 1.0
C7 A:LI21355 2.4 21.8 1.0
C3 A:LI21355 2.4 22.3 1.0
C6 A:LI21355 3.6 21.8 1.0
C4 A:LI21355 3.7 21.7 1.0
CG A:GLU71 3.7 22.0 1.0
CD2 A:LEU74 3.8 24.0 1.0
C5 A:LI21355 4.1 22.0 1.0
CB A:GLU71 4.1 21.8 1.0
O A:HOH2208 4.2 53.2 1.0
CD A:GLU71 4.2 22.1 1.0
CA A:GLU71 4.3 21.4 1.0
OE2 A:GLU71 4.4 22.1 1.0
O A:HOH2088 4.5 53.3 1.0
O A:HOH2029 4.8 46.8 1.0
OE1 A:GLU71 4.8 23.6 1.0
N29 A:LI21355 4.8 22.0 1.0
C8 A:LI21355 4.9 21.9 1.0
O A:HOH2188 4.9 28.9 1.0

Reference:

A.L.Gill, M.Frederickson, A.Cleasby, S.J.Woodhead, M.G.Carr, A.J.Woodhead, M.T.Walker, M.S.Congreve, L.A.Devine, D.Tisi, M.O'reilly, L.C.Seavers, D.J.Davis, J.Curry, R.Anthony, A.Padova, C.W.Murray, R.A.Carr, H.Jhoti. Identification of Novel P38ALPHA Map Kinase Inhibitors Using Fragment-Based Lead Generation. J.Med.Chem. V. 48 414 2005.
ISSN: ISSN 0022-2623
PubMed: 15658855
DOI: 10.1021/JM049575N
Page generated: Mon Jul 14 12:12:33 2025

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