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 / R_free (%)*	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

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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: Fri Aug 2 01:48:07 2024

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