Fluorine in PDB 3iw5: Human P38 Map Kinase in Complex with An Indole Derivative

All present enzymatic activity of Human P38 Map Kinase in Complex with An Indole Derivative:
2.7.11.24;

The structure of Human P38 Map Kinase in Complex with An Indole Derivative, PDB code: 3iw5 was solved by C.Gruetter, J.R.Simard, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.54 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	69.070, 70.050, 74.050, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 29.1

The binding sites of Fluorine atom in the Human P38 Map Kinase in Complex with An Indole Derivative (pdb code 3iw5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human P38 Map Kinase in Complex with An Indole Derivative, PDB code: 3iw5:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human P38 Map Kinase in Complex with An Indole Derivative


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human P38 Map Kinase in Complex with An Indole Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:F362 b:20.9 occ:1.00 FAC A:DF3362 0.0 20.9 1.0 CBM A:DF3362 1.3 19.4 1.0 FAD A:DF3362 2.0 18.9 1.0 FAE A:DF3362 2.2 21.9 1.0 CBF A:DF3362 2.3 16.1 1.0 CAJ A:DF3362 3.0 15.3 1.0 CD1 A:LEU75 3.2 17.3 1.0 CD1 A:LEU104 3.3 8.1 1.0 CAP A:DF3362 3.4 15.5 1.0 CB A:LEU104 3.5 12.3 1.0 CG A:LEU104 4.0 11.4 1.0 CAF A:DF3362 4.3 15.2 1.0 CD2 A:LEU86 4.3 2.6 1.0 CG A:LEU75 4.6 14.5 1.0 CBE A:DF3362 4.6 17.1 1.0 CD A:LYS53 4.7 22.3 1.0 CD A:GLU71 4.7 17.7 1.0 OE1 A:GLU71 4.7 24.2 1.0 CA A:LEU104 4.8 12.3 1.0 CD2 A:LEU75 4.9 14.6 1.0 OE2 A:GLU71 4.9 19.4 1.0 CB A:LYS53 4.9 14.5 1.0 OD1 A:ASP168 5.0 33.0 1.0 CAI A:DF3362 5.0 15.9 1.0

Fluorine binding site 2 out of 3 in the Human P38 Map Kinase in Complex with An Indole Derivative


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human P38 Map Kinase in Complex with An Indole Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:F362 b:18.9 occ:1.00 FAD A:DF3362 0.0 18.9 1.0 CBM A:DF3362 1.3 19.4 1.0 FAC A:DF3362 2.0 20.9 1.0 FAE A:DF3362 2.1 21.9 1.0 CBF A:DF3362 2.3 16.1 1.0 CAP A:DF3362 2.8 15.5 1.0 CD1 A:ILE84 3.5 9.8 1.0 CD1 A:LEU75 3.6 17.3 1.0 CAJ A:DF3362 3.6 15.3 1.0 OD1 A:ASP168 3.8 33.0 1.0 CBE A:DF3362 4.2 17.1 1.0 CG1 A:ILE84 4.2 9.9 1.0 OD2 A:ASP168 4.2 34.2 1.0 CD2 A:LEU75 4.3 14.6 1.0 CG A:ASP168 4.4 33.9 1.0 CG2 A:ILE84 4.6 8.1 1.0 CG A:LEU75 4.6 14.5 1.0 OE1 A:GLU71 4.6 24.2 1.0 CAF A:DF3362 4.8 15.2 1.0 NAW A:DF3362 5.0 20.1 1.0

Fluorine binding site 3 out of 3 in the Human P38 Map Kinase in Complex with An Indole Derivative


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human P38 Map Kinase in Complex with An Indole Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:F362 b:21.9 occ:1.00 FAE A:DF3362 0.0 21.9 1.0 CBM A:DF3362 1.3 19.4 1.0 FAD A:DF3362 2.1 18.9 1.0 FAC A:DF3362 2.2 20.9 1.0 CBF A:DF3362 2.3 16.1 1.0 CAJ A:DF3362 2.9 15.3 1.0 CAP A:DF3362 3.4 15.5 1.0 CB A:THR106 3.7 12.9 1.0 CD1 A:ILE84 3.7 9.8 1.0 CD1 A:LEU75 3.7 17.3 1.0 CD2 A:LEU86 3.8 2.6 1.0 O A:GLY85 3.8 11.0 1.0 CG1 A:ILE84 3.9 9.9 1.0 CG2 A:THR106 4.0 10.3 1.0 CAF A:DF3362 4.2 15.2 1.0 OG1 A:THR106 4.3 8.8 1.0 CD2 A:LEU75 4.6 14.6 1.0 CBE A:DF3362 4.6 17.1 1.0 CB A:LEU104 4.7 12.3 1.0 C A:GLY85 4.7 10.4 1.0 CG A:LEU75 4.7 14.5 1.0 CG A:LEU86 4.8 7.3 1.0 CA A:THR106 4.8 12.9 1.0 N A:THR106 4.9 12.4 1.0 CAI A:DF3362 4.9 15.9 1.0 C A:VAL105 5.0 12.4 1.0 O A:VAL105 5.0 12.6 1.0

J.R.Simard, C.Gruetter, V.Pawar, B.Aust, A.Wolf, M.Rabiller, S.Wulfert, A.Robubi, S.Kluter, C.Ottmann, D.Rauh. High-Throughput Screening to Identify Inhibitors Which Stabilize Inactive Kinase Conformations in P38ALPHA J.Am.Chem.Soc. V. 131 18478 2009.
ISSN: ISSN 0002-7863
PubMed: 19950957
DOI: 10.1021/JA907795Q