Fluorine in PDB 3new: P38-Alpha Complexed with Compound 10

All present enzymatic activity of P38-Alpha Complexed with Compound 10:
2.7.11.24;

The structure of P38-Alpha Complexed with Compound 10, PDB code: 3new was solved by E.R.Goedken, K.M.Comess, C.Sun, M.Argiriadi, Y.Jia, C.M.Quinn, D.L.Banach, D.Marcotte, D.Borhani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.88 / 2.51
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.907, 74.477, 77.885, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 30.6

The binding sites of Fluorine atom in the P38-Alpha Complexed with Compound 10 (pdb code 3new). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the P38-Alpha Complexed with Compound 10, PDB code: 3new:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the P38-Alpha Complexed with Compound 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of P38-Alpha Complexed with Compound 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:56.8 occ:1.00 F19 A:3NE361 0.0 56.8 1.0 C13 A:3NE361 1.3 52.2 1.0 F21 A:3NE361 2.1 54.4 1.0 F20 A:3NE361 2.2 58.0 1.0 C7 A:3NE361 2.3 48.1 1.0 C3 A:3NE361 2.8 39.7 1.0 CD1 A:LEU195 3.2 37.1 1.0 CB A:PRO191 3.3 30.7 1.0 C4 A:3NE361 3.4 43.8 1.0 CG A:PRO191 3.8 31.5 1.0 N A:GLU192 3.9 34.9 1.0 C A:PRO191 3.9 33.2 1.0 CD1 A:LEU291 4.0 32.7 1.0 C1 A:3NE361 4.0 43.9 1.0 CA A:PRO191 4.3 30.9 1.0 CA A:GLU192 4.3 36.9 1.0 O A:PRO191 4.4 34.5 1.0 F23 A:3NE361 4.5 52.9 1.0 C6 A:3NE361 4.5 46.6 1.0 CG A:LEU195 4.5 41.1 1.0 CG A:LEU291 4.5 36.0 1.0 F24 A:3NE361 4.6 58.2 1.0 CD1 A:ILE259 4.6 56.5 0.5 C2 A:3NE361 4.7 46.0 1.0 OE2 A:GLU192 4.8 37.3 1.0 CB A:GLU192 4.8 36.6 1.0

Fluorine binding site 2 out of 6 in the P38-Alpha Complexed with Compound 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of P38-Alpha Complexed with Compound 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:58.0 occ:1.00 F20 A:3NE361 0.0 58.0 1.0 C13 A:3NE361 1.4 52.2 1.0 F21 A:3NE361 2.1 54.4 1.0 F19 A:3NE361 2.2 56.8 1.0 C7 A:3NE361 2.3 48.1 1.0 C3 A:3NE361 2.8 39.7 1.0 CG A:LEU291 3.3 36.0 1.0 C4 A:3NE361 3.4 43.8 1.0 CD1 A:LEU291 3.5 32.7 1.0 CD2 A:LEU246 3.6 39.2 1.0 CD2 A:LEU291 4.0 34.9 1.0 C1 A:3NE361 4.0 43.9 1.0 CG A:PRO242 4.1 40.9 1.0 CB A:LEU291 4.5 34.2 1.0 C6 A:3NE361 4.5 46.6 1.0 CG A:LEU246 4.6 38.2 1.0 O A:LEU291 4.6 35.2 1.0 C2 A:3NE361 4.7 46.0 1.0 CD1 A:ILE259 4.7 56.5 0.5 C A:LEU291 4.8 34.0 1.0 CB A:PRO242 4.8 42.5 1.0 CD1 A:LEU195 4.9 37.1 1.0 CD1 A:ILE259 4.9 59.6 0.5 CB A:PRO191 5.0 30.7 1.0

Fluorine binding site 3 out of 6 in the P38-Alpha Complexed with Compound 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of P38-Alpha Complexed with Compound 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:54.4 occ:1.00 F21 A:3NE361 0.0 54.4 1.0 C13 A:3NE361 1.4 52.2 1.0 F20 A:3NE361 2.1 58.0 1.0 F19 A:3NE361 2.1 56.8 1.0 C7 A:3NE361 2.5 48.1 1.0 C4 A:3NE361 3.0 43.8 1.0 CD1 A:LEU195 3.2 37.1 1.0 CD1 A:ILE259 3.3 59.6 0.5 CD1 A:ILE259 3.4 56.5 0.5 CG1 A:ILE259 3.5 57.4 0.5 F24 A:3NE361 3.7 58.2 1.0 C3 A:3NE361 3.7 39.7 1.0 CG1 A:ILE259 4.1 59.5 0.5 CD1 A:ILE250 4.3 26.9 1.0 C6 A:3NE361 4.3 46.6 1.0 CG A:PRO242 4.4 40.9 1.0 F23 A:3NE361 4.5 52.9 1.0 CG A:LEU195 4.6 41.1 1.0 CG2 A:ILE259 4.7 59.9 0.5 C14 A:3NE361 4.8 50.9 1.0 CB A:ILE259 4.8 58.4 0.5 C1 A:3NE361 4.9 43.9 1.0 CB A:ILE259 4.9 59.7 0.5

Fluorine binding site 4 out of 6 in the P38-Alpha Complexed with Compound 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of P38-Alpha Complexed with Compound 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:50.5 occ:1.00 F22 A:3NE361 0.0 50.5 1.0 C14 A:3NE361 1.3 50.9 1.0 F24 A:3NE361 2.1 58.2 1.0 F23 A:3NE361 2.2 52.9 1.0 C8 A:3NE361 2.4 50.7 1.0 C5 A:3NE361 2.8 50.6 1.0 CB A:LEU195 3.2 44.6 1.0 CB A:TRP197 3.4 42.4 1.0 O A:LEU195 3.6 44.4 1.0 N A:TRP197 3.6 43.7 1.0 C10 A:3NE361 3.7 50.7 1.0 CA A:TRP197 3.7 44.3 1.0 C A:LEU195 3.9 45.8 1.0 O A:GLU192 4.0 40.6 1.0 CG A:TRP197 4.1 38.4 1.0 CB A:ALA255 4.1 47.2 1.0 CD1 A:LEU195 4.2 37.1 1.0 CA A:LEU195 4.2 45.1 1.0 C9 A:3NE361 4.2 50.5 1.0 CG A:LEU195 4.3 41.1 1.0 C A:ASN196 4.5 44.1 1.0 CD1 A:TRP197 4.6 40.6 1.0 C4 A:3NE361 4.6 43.8 1.0 C11 A:3NE361 4.6 49.0 1.0 N A:ASN196 4.6 46.3 1.0 CA A:GLU192 4.7 36.9 1.0 C12 A:3NE361 4.8 51.4 1.0 C A:GLU192 4.8 38.5 1.0 C6 A:3NE361 4.9 46.6 1.0 CD2 A:LEU195 4.9 43.9 1.0 CD2 A:TRP197 5.0 37.0 1.0 O18 A:3NE361 5.0 52.0 1.0

Fluorine binding site 5 out of 6 in the P38-Alpha Complexed with Compound 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of P38-Alpha Complexed with Compound 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:52.9 occ:1.00 F23 A:3NE361 0.0 52.9 1.0 C14 A:3NE361 1.4 50.9 1.0 F24 A:3NE361 2.1 58.2 1.0 F22 A:3NE361 2.2 50.5 1.0 C8 A:3NE361 2.4 50.7 1.0 C4 A:3NE361 2.9 43.8 1.0 C10 A:3NE361 3.0 50.7 1.0 C6 A:3NE361 3.0 46.6 1.0 C11 A:3NE361 3.2 49.0 1.0 CB A:GLU192 3.2 36.6 1.0 CA A:GLU192 3.4 36.9 1.0 CB A:TRP197 3.4 42.4 1.0 C7 A:3NE361 3.6 48.1 1.0 O A:GLU192 3.6 40.6 1.0 C5 A:3NE361 3.6 50.6 1.0 C2 A:3NE361 3.8 46.0 1.0 CG A:TRP197 3.9 38.4 1.0 CB A:LEU195 4.0 44.6 1.0 CD1 A:LEU195 4.0 37.1 1.0 C A:GLU192 4.0 38.5 1.0 CD2 A:TRP197 4.2 37.0 1.0 CE3 A:TRP197 4.2 37.3 1.0 C3 A:3NE361 4.3 39.7 1.0 C12 A:3NE361 4.3 51.4 1.0 C13 A:3NE361 4.3 52.2 1.0 C1 A:3NE361 4.4 43.9 1.0 N A:GLU192 4.4 34.9 1.0 CA A:TRP197 4.5 44.3 1.0 F19 A:3NE361 4.5 56.8 1.0 N17 A:3NE361 4.5 50.3 1.0 F21 A:3NE361 4.5 54.4 1.0 N A:TRP197 4.5 43.7 1.0 CG A:LEU195 4.6 41.1 1.0 CG A:GLU192 4.6 34.1 1.0 C9 A:3NE361 4.8 50.5 1.0 CD1 A:TRP197 4.8 40.6 1.0 N15 A:3NE361 5.0 51.5 1.0

Fluorine binding site 6 out of 6 in the P38-Alpha Complexed with Compound 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of P38-Alpha Complexed with Compound 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:58.2 occ:1.00 F24 A:3NE361 0.0 58.2 1.0 C14 A:3NE361 1.3 50.9 1.0 F22 A:3NE361 2.1 50.5 1.0 F23 A:3NE361 2.1 52.9 1.0 C8 A:3NE361 2.3 50.7 1.0 C4 A:3NE361 3.0 43.8 1.0 C10 A:3NE361 3.1 50.7 1.0 C5 A:3NE361 3.2 50.6 1.0 CD1 A:LEU195 3.5 37.1 1.0 F21 A:3NE361 3.7 54.4 1.0 C11 A:3NE361 3.7 49.0 1.0 C6 A:3NE361 3.7 46.6 1.0 CB A:LEU195 3.8 44.6 1.0 C7 A:3NE361 3.9 48.1 1.0 CG2 A:ILE250 4.1 29.7 1.0 C13 A:3NE361 4.1 52.2 1.0 CB A:ALA255 4.2 47.2 1.0 CG A:LEU195 4.2 41.1 1.0 C12 A:3NE361 4.4 51.4 1.0 C9 A:3NE361 4.5 50.5 1.0 CD1 A:ILE250 4.5 26.9 1.0 F19 A:3NE361 4.6 56.8 1.0 CD1 A:ILE259 4.6 59.6 0.5 CG1 A:ILE250 4.6 34.4 1.0 CD2 A:LEU195 4.8 43.9 1.0 CB A:TRP197 4.8 42.4 1.0 C2 A:3NE361 4.9 46.0 1.0 N17 A:3NE361 4.9 50.3 1.0 CB A:ILE250 5.0 36.2 1.0

K.M.Comess, C.Sun, C.Abad-Zapatero, E.R.Goedken, R.J.Gum, D.W.Borhani, M.Argiriadi, D.R.Groebe, Y.Jia, J.E.Clampit, D.L.Haasch, H.T.Smith, S.Wang, D.Song, M.L.Coen, T.E.Cloutier, H.Tang, X.Cheng, C.Quinn, B.Liu, Z.Xin, G.Liu, E.H.Fry, V.Stoll, T.I.Ng, D.Banach, D.Marcotte, D.J.Burns, D.J.Calderwood, P.J.Hajduk. Discovery and Characterization of Non-Atp Site Inhibitors of the Mitogen Activated Protein (Map) Kinases. Acs Chem.Biol. V. 6 234 2011.
ISSN: ISSN 1554-8929
PubMed: 21090814
DOI: 10.1021/CB1002619