Fluorine in PDB 6sov: Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha

Enzymatic activity of Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha

All present enzymatic activity of Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha:
2.7.11.24;

Protein crystallography data

The structure of Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha, PDB code: 6sov was solved by C.E.Nichols, G.F.De Nicola, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 63.54 / 1.31
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 80.893, 102.685, 103.687, 90.00, 90.00, 90.00
R / Rfree (%) 22.1 / 23.7

Other elements in 6sov:

The structure of Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha also contains other interesting chemical elements:

Calcium (Ca) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha (pdb code 6sov). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha, PDB code: 6sov:

Fluorine binding site 1 out of 1 in 6sov

Go back to Fluorine Binding Sites List in 6sov
Fluorine binding site 1 out of 1 in the Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Fragments KCL_615 and KCL_802 in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:15.5
occ:1.00
 FB7 A:SB4401 0.0 15.5 1.0
CB3 A:SB4401 1.4 13.6 1.0
CB2 A:SB4401 2.3 12.1 1.0
CB4 A:SB4401 2.3 13.5 1.0
CB A:LEU104 3.2 13.1 1.0
C A:LEU104 3.2 12.3 1.0
O A:LEU104 3.3 12.9 1.0
N A:VAL105 3.4 10.6 1.0
C A:VAL105 3.6 12.0 1.0
CB1 A:SB4401 3.6 13.1 1.0
CB5 A:SB4401 3.6 14.2 1.0
CD2 A:LEU86 3.7 15.6 1.0
N A:THR106 3.8 10.2 1.0
CA A:LEU104 3.8 9.5 1.0
CB A:THR106 3.8 8.9 1.0
CA A:VAL105 3.9 10.2 1.0
O A:VAL105 3.9 12.0 1.0
CG2 A:THR106 4.0 12.3 1.0
CB6 A:SB4401 4.1 12.4 1.0
CA A:THR106 4.4 11.8 1.0
CG A:LEU104 4.5 12.3 1.0
CD1 A:LEU104 4.5 18.9 1.0
O A:ALA51 4.6 11.6 1.0
CD1 A:LEU75 4.6 19.6 1.0
CB A:LYS53 4.7 12.5 1.0
O A:GLY85 4.8 16.2 1.0
N A:LEU104 5.0 10.5 1.0
OG1 A:THR106 5.0 12.3 1.0

Reference:

G.F.De Nicola, C.E.Nichols. Targeting the P38 / TAB1 Interface By Single Fragment in-Crystal Screening and Structure-Based Drug Design. To Be Published.
Page generated: Sun Dec 13 13:12:23 2020

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