Fluorine in PDB 3k3i: P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955

All present enzymatic activity of P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955:
2.7.11.24;

The structure of P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955, PDB code: 3k3i was solved by S.L.Kazmirski, J.P.Dinitto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.80 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.031, 74.878, 77.617, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 24.2

The structure of P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955 also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Fluorine atom in the P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955 (pdb code 3k3i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955, PDB code: 3k3i:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955 within 5.0Å range: probe atom residue distance (Å) B Occ A:F353 b:22.3 occ:1.00 F18 A:I46353 0.0 22.3 1.0 C10 A:I46353 1.3 21.3 1.0 C3 A:I46353 2.4 20.9 1.0 C4 A:I46353 2.4 19.3 1.0 CD1 A:ILE259 3.0 32.3 1.0 CG1 A:ILE259 3.4 27.7 1.0 C1 A:I46353 3.6 19.7 1.0 C2 A:I46353 3.7 19.9 1.0 CD2 A:LEU195 4.0 18.9 1.0 CD1 A:LEU232 4.0 20.4 1.0 CG A:PRO242 4.0 20.5 1.0 CD2 A:LEU232 4.0 20.6 1.0 CD1 A:LEU195 4.0 19.8 1.0 C9 A:I46353 4.1 17.3 1.0 CD1 A:LEU236 4.3 22.8 1.0 CD A:PRO242 4.5 21.0 1.0 CG A:LEU232 4.5 20.0 1.0 CD2 A:LEU236 4.5 21.2 1.0 CG A:LEU195 4.6 20.0 1.0 CG2 A:ILE259 4.6 24.6 1.0 CB A:ILE259 4.6 26.1 1.0 CG A:LEU236 4.9 19.8 1.0

Fluorine binding site 2 out of 4 in the P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955 within 5.0Å range: probe atom residue distance (Å) B Occ A:F353 b:20.2 occ:1.00 F19 A:I46353 0.0 20.2 1.0 C12 A:I46353 1.3 17.8 1.0 N16 A:I46353 2.3 15.6 1.0 C7 A:I46353 2.4 15.4 1.0 O A:HOH643 2.7 44.3 1.0 O A:HOH506 3.3 35.2 1.0 C6 A:I46353 3.6 14.7 1.0 CB A:TRP197 3.6 20.1 1.0 C11 A:I46353 3.6 14.9 1.0 CD2 A:LEU195 3.6 18.9 1.0 CG A:TRP197 3.6 18.0 1.0 CD1 A:TRP197 3.7 16.7 1.0 O A:HOH376 3.9 20.6 1.0 CG2 A:ILE250 4.0 19.6 1.0 C5 A:I46353 4.1 14.4 1.0 CA A:TRP197 4.3 21.7 1.0 CD2 A:TRP197 4.4 17.1 1.0 NE1 A:TRP197 4.5 16.6 1.0 CG A:LEU195 4.5 20.0 1.0 CG1 A:ILE250 4.6 19.5 1.0 CB A:ILE250 4.6 19.5 1.0 O A:HOH490 4.7 44.1 1.0 CA A:ILE250 4.7 19.0 1.0 CB A:LEU195 4.8 19.4 1.0 N A:TRP197 4.8 21.8 1.0 CE2 A:TRP197 4.9 17.7 1.0 C14 A:I46353 4.9 14.9 1.0

Fluorine binding site 3 out of 4 in the P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2 b:32.2 occ:1.00 F18 A:I462 0.0 32.2 1.0 C10 A:I462 1.3 28.4 1.0 C4 A:I462 2.4 27.8 1.0 C3 A:I462 2.4 25.9 1.0 C2 A:I462 3.6 27.5 1.0 C1 A:I462 3.7 27.0 1.0 C9 A:I462 4.1 28.6 1.0 O A:THR44 4.8 26.5 1.0

Fluorine binding site 4 out of 4 in the P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2 b:39.4 occ:1.00 F19 A:I462 0.0 39.4 1.0 C12 A:I462 1.4 36.9 1.0 N16 A:I462 2.4 36.5 1.0 C7 A:I462 2.4 35.6 1.0 OG1 A:THR44 3.4 27.8 1.0 C6 A:I462 3.6 35.6 1.0 C11 A:I462 3.6 34.1 1.0 CA A:ARG23 3.9 29.9 1.0 N A:ARG23 4.1 29.8 1.0 O A:HOH581 4.1 42.6 1.0 C5 A:I462 4.1 36.4 1.0 O A:GLU22 4.2 30.5 1.0 C A:GLU22 4.3 30.3 1.0 C2 A:I462 4.5 27.5 1.0 CB A:THR44 4.5 26.4 1.0 CB A:ARG23 4.6 30.5 1.0 O A:HOH664 4.6 42.0 1.0 C4 A:I462 4.8 27.8 1.0 C14 A:I462 4.9 33.2 1.0 C A:ARG23 5.0 28.3 1.0

H.Tecle, F.Feru, H.Liu, C.Kuhn, G.Rennie, M.Morris, J.Shao, A.C.Cheng, D.Gikunju, J.Miret, R.Coli, S.H.Xi, S.L.Clugston, S.Low, S.Kazmirski, Y.H.Ding, Q.Cao, T.L.Johnson, G.D.Deshmukh, J.P.Dinitto, J.C.Wu, J.M.English. The Design, Synthesis and Potential Utility of Fluorescence Probes That Target Dfg-Out Conformation of P38ALPHA For High Throughput Screening Binding Assay. Chem.Biol.Drug Des. V. 74 547 2009.
ISSN: ISSN 1747-0277
PubMed: 19843080
DOI: 10.1111/J.1747-0285.2009.00884.X