Fluorine in PDB 3hl7: Crystal Structure of Human P38ALPHA Complexed with Sd-0006

All present enzymatic activity of Crystal Structure of Human P38ALPHA Complexed with Sd-0006:
2.7.11.24;

The structure of Crystal Structure of Human P38ALPHA Complexed with Sd-0006, PDB code: 3hl7 was solved by H.-S.Shieh, R.G.Kurumbail, R.A.Stegeman, J.M.Williams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.84 / 1.88
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.088, 74.525, 77.587, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 22.8

The structure of Crystal Structure of Human P38ALPHA Complexed with Sd-0006 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human P38ALPHA Complexed with Sd-0006 (pdb code 3hl7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human P38ALPHA Complexed with Sd-0006, PDB code: 3hl7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human P38ALPHA Complexed with Sd-0006


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 Sd-0006 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:36.4 occ:1.00 F18 A:I46402 0.0 36.4 1.0 C10 A:I46402 1.3 35.0 1.0 C3 A:I46402 2.3 34.8 1.0 C4 A:I46402 2.3 34.4 1.0 CD1 A:ILE258 3.4 39.9 1.0 CG1 A:ILE258 3.5 39.7 1.0 CD1 A:LEU194 3.5 44.7 1.0 C2 A:I46402 3.6 32.8 1.0 C1 A:I46402 3.6 33.2 1.0 CG A:PRO241 3.7 33.0 1.0 CD1 A:LEU231 3.9 38.1 1.0 C9 A:I46402 4.1 34.1 1.0 CG2 A:ILE258 4.1 39.6 1.0 CD2 A:LEU235 4.2 30.2 1.0 CD A:PRO241 4.2 33.3 1.0 CD1 A:LEU235 4.3 31.2 1.0 CG A:LEU194 4.3 42.7 1.0 CB A:ILE258 4.5 39.8 1.0 CG A:LEU231 4.7 35.8 1.0 CD2 A:LEU194 4.7 41.6 1.0 CG A:LEU235 4.7 30.4 1.0 CD2 A:LEU290 4.7 34.4 1.0 CD1 A:LEU290 4.9 36.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human P38ALPHA Complexed with Sd-0006


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 Sd-0006 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:36.6 occ:1.00 F19 A:I46402 0.0 36.6 1.0 C12 A:I46402 1.3 35.1 1.0 N16 A:I46402 2.3 32.4 1.0 C7 A:I46402 2.3 32.6 1.0 O A:HOH718 3.3 35.7 1.0 C6 A:I46402 3.4 33.0 1.0 C11 A:I46402 3.6 33.1 1.0 CB A:TRP196 3.6 42.3 1.0 CG A:TRP196 3.8 41.8 1.0 CD1 A:TRP196 4.0 41.7 1.0 C5 A:I46402 4.0 32.7 1.0 CG2 A:ILE249 4.1 30.4 1.0 O A:HOH651 4.1 29.2 1.0 CD1 A:LEU194 4.2 44.7 1.0 CB A:LEU194 4.3 42.5 1.0 CA A:TRP196 4.4 42.8 1.0 CD2 A:TRP196 4.4 40.5 1.0 CG1 A:ILE249 4.4 30.6 1.0 CB A:ILE249 4.7 30.3 1.0 NE1 A:TRP196 4.7 41.5 1.0 N A:TRP196 4.7 42.6 1.0 C14 A:I46402 4.8 33.2 1.0 CA A:ILE249 4.9 30.7 1.0 CG A:LEU194 4.9 42.7 1.0 O A:LEU194 4.9 43.2 1.0 CE2 A:TRP196 4.9 42.2 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