Fluorine in PDB 3hll: Crystal Structure of Human P38ALPHA Complexed with pH-797804

All present enzymatic activity of Crystal Structure of Human P38ALPHA Complexed with pH-797804:
2.7.11.24;

The structure of Crystal Structure of Human P38ALPHA Complexed with pH-797804, PDB code: 3hll was solved by H.-S.Shieh, J.M.Williams, R.A.Stegeman, R.G.Kurumbail, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.24 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.114, 74.645, 77.066, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 25.4

The structure of Crystal Structure of Human P38ALPHA Complexed with pH-797804 also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human P38ALPHA Complexed with pH-797804 (pdb code 3hll). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human P38ALPHA Complexed with pH-797804, PDB code: 3hll:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Human P38ALPHA Complexed with pH-797804


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 P38ALPHA Complexed with pH-797804 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:30.8 occ:1.00 F21 A:I45401 0.0 30.8 1.0 C2 A:I45401 1.3 28.9 1.0 C3 A:I45401 2.3 28.0 1.0 C1 A:I45401 2.4 29.1 1.0 C7 A:I45401 2.8 29.9 1.0 CB A:ALA51 3.2 33.9 1.0 O8 A:I45401 3.2 30.3 1.0 O A:ALA51 3.3 34.2 1.0 C A:ALA51 3.3 34.2 1.0 N A:LYS53 3.5 35.6 1.0 CB A:LYS53 3.5 36.2 1.0 C4 A:I45401 3.6 30.5 1.0 C6 A:I45401 3.6 32.2 1.0 N A:VAL52 3.7 34.0 1.0 C A:VAL52 3.7 34.8 1.0 CG1 A:VAL38 3.8 40.7 1.0 CA A:ALA51 3.9 34.2 1.0 CG2 A:THR106 4.0 35.8 1.0 CA A:LYS53 4.0 35.9 1.0 CA A:VAL52 4.0 34.4 1.0 C5 A:I45401 4.1 30.0 1.0 C9 A:I45401 4.1 31.6 1.0 O A:LEU104 4.2 33.8 1.0 O A:VAL52 4.3 34.8 1.0 CG2 A:VAL38 4.4 41.6 1.0 C14 A:I45401 4.6 31.1 1.0 CG A:LYS53 4.6 37.5 1.0 F22 A:I45401 4.6 29.3 1.0 CB A:VAL38 4.7 42.1 1.0 N A:THR106 4.8 35.2 1.0 C10 A:I45401 4.9 31.4 1.0 CD A:LYS53 4.9 41.9 1.0 N A:ALA51 5.0 34.3 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Human P38ALPHA Complexed with pH-797804


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human P38ALPHA Complexed with pH-797804 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:29.3 occ:1.00 F22 A:I45401 0.0 29.3 1.0 C4 A:I45401 1.3 30.5 1.0 C3 A:I45401 2.3 28.0 1.0 C5 A:I45401 2.4 30.0 1.0 CB A:LEU104 3.3 35.0 1.0 CD2 A:LEU86 3.4 38.4 1.0 N A:VAL105 3.6 34.4 1.0 C2 A:I45401 3.6 28.9 1.0 C6 A:I45401 3.6 32.2 1.0 C A:LEU104 3.6 34.3 1.0 CD1 A:LEU75 3.8 34.1 1.0 C A:VAL105 3.8 34.8 1.0 O A:VAL105 3.9 35.7 1.0 CB A:THR106 4.0 35.2 1.0 CA A:LEU104 4.0 34.1 1.0 O A:LEU104 4.0 33.8 1.0 N A:THR106 4.1 35.2 1.0 CA A:VAL105 4.1 34.8 1.0 C1 A:I45401 4.1 29.1 1.0 CD2 A:LEU75 4.3 37.2 1.0 CG2 A:THR106 4.4 35.8 1.0 CG A:LEU104 4.4 35.3 1.0 O A:GLY85 4.4 40.4 1.0 CD1 A:LEU104 4.5 36.4 1.0 CG A:LEU86 4.6 40.1 1.0 CA A:THR106 4.6 34.9 1.0 CG A:LEU75 4.6 35.6 1.0 F21 A:I45401 4.6 30.8 1.0 OG1 A:THR106 4.9 34.8 1.0 CG2 A:ILE84 4.9 40.2 1.0 CD2 A:LEU104 4.9 35.7 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Human P38ALPHA Complexed with pH-797804


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human P38ALPHA Complexed with pH-797804 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:37.3 occ:1.00 F18 A:I46402 0.0 37.3 1.0 C10 A:I46402 1.3 36.4 1.0 C4 A:I46402 2.3 35.1 1.0 C3 A:I46402 2.4 35.7 1.0 CD1 A:ILE259 3.1 44.9 1.0 CG1 A:ILE259 3.2 44.0 1.0 C2 A:I46402 3.6 33.7 1.0 CD1 A:LEU195 3.6 46.8 1.0 C1 A:I46402 3.6 32.8 1.0 CG A:PRO242 3.9 36.0 1.0 CG A:LEU195 4.1 45.6 1.0 C9 A:I46402 4.1 33.7 1.0 CG2 A:ILE259 4.1 43.8 1.0 CD2 A:LEU232 4.2 40.7 1.0 CB A:ILE259 4.3 43.1 1.0 CD A:PRO242 4.3 36.1 1.0 CD2 A:LEU236 4.3 33.5 1.0 CD1 A:LEU236 4.3 34.2 1.0 CD1 A:LEU232 4.5 40.8 1.0 CD2 A:LEU195 4.5 45.5 1.0 CG A:LEU236 4.9 34.6 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Human P38ALPHA Complexed with pH-797804


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human P38ALPHA Complexed with pH-797804 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:35.0 occ:1.00 F19 A:I46402 0.0 35.0 1.0 C12 A:I46402 1.3 34.8 1.0 N16 A:I46402 2.3 33.2 1.0 C7 A:I46402 2.4 32.4 1.0 C6 A:I46402 3.5 32.9 1.0 C11 A:I46402 3.6 32.4 1.0 CG2 A:ILE250 3.7 33.1 1.0 CG A:TRP197 3.8 41.4 1.0 CD1 A:TRP197 3.8 40.9 1.0 CB A:TRP197 3.9 42.7 1.0 C5 A:I46402 4.0 31.9 1.0 O A:HOH5083 4.0 29.4 1.0 CD1 A:LEU195 4.1 46.8 1.0 CG1 A:ILE250 4.4 33.1 1.0 CB A:ILE250 4.4 33.6 1.0 CA A:ILE250 4.5 33.6 1.0 CD2 A:TRP197 4.5 39.9 1.0 NE1 A:TRP197 4.5 40.6 1.0 CA A:TRP197 4.6 43.8 1.0 CB A:LEU195 4.7 45.5 1.0 CE2 A:TRP197 4.9 40.0 1.0 C14 A:I46402 4.9 31.9 1.0 N A:TRP197 5.0 44.4 1.0

L.Xing, H.S.Shieh, S.R.Selness, R.V.Devraj, J.K.Walker, B.Devadas, H.R.Hope, R.P.Compton, J.F.Schindler, J.L.Hirsch, A.G.Benson, R.G.Kurumbail, R.A.Stegeman, J.M.Williams, R.M.Broadus, Z.Walden, J.B.Monahan. Structural Bioinformatics-Based Prediction of Exceptional Selectivity of P38 Map Kinase Inhibitor pH-797804. Biochemistry V. 48 6402 2009.
ISSN: ISSN 0006-2960
PubMed: 19496616
DOI: 10.1021/BI900655F