Fluorine in PDB 3u8w: Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Triazolopyridazinone Inhibitor

Enzymatic activity of Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Triazolopyridazinone Inhibitor

All present enzymatic activity of Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Triazolopyridazinone Inhibitor:
2.7.11.24;

Protein crystallography data

The structure of Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Triazolopyridazinone Inhibitor, PDB code: 3u8w was solved by C.Mohr, S.Jordan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	29.32 / 2.15
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	45.143, 85.789, 120.569, 90.00, 90.00, 90.00
*R / R_free (%)*	23.4 / 25.5

Other elements in 3u8w:

The structure of Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Triazolopyridazinone Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Triazolopyridazinone Inhibitor (pdb code 3u8w). 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 Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Triazolopyridazinone Inhibitor, PDB code: 3u8w:

Fluorine binding site 1 out of 1 in 3u8w

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Fluorine Binding Sites List in 3u8w

Fluorine binding site 1 out of 1 in the Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Triazolopyridazinone Inhibitor

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 P38A Mitogen-Activated Protein Kinase in Complex with A Triazolopyridazinone Inhibitor within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F500 b:39.6 occ:1.00	F1	A:09J500	0.0	39.6	1.0
	C19	A:09J500	1.3	37.6	1.0
	C18	A:09J500	2.4	38.9	1.0
	C6	A:09J500	2.4	35.0	1.0
	C2	A:09J500	2.8	33.6	1.0
	CD1	A:LEU108	2.9	29.5	1.0
	N2	A:09J500	3.4	32.7	1.0
	N3	A:09J500	3.5	33.0	1.0
	C8	A:09J500	3.6	35.3	1.0
	C15	A:09J500	3.6	37.5	1.0
	C17	A:09J500	3.6	37.8	1.0
	C7	A:09J500	4.0	33.4	1.0
	O	A:MET109	4.0	33.8	1.0
	N4	A:09J500	4.1	34.3	1.0
	C16	A:09J500	4.1	38.5	1.0
	CG2	A:VAL30	4.2	41.6	1.0
	N1	A:09J500	4.2	32.8	1.0
	CG	A:LEU108	4.3	29.5	1.0
	C1	A:09J500	4.3	33.1	1.0
	CB	A:VAL30	4.5	41.4	1.0
	O	A:GLY110	4.8	32.6	1.0
	O	A:VAL30	5.0	42.7	1.0

Reference:

B.Herberich, C.Jackson, R.P.Wurz, L.H.Pettus, L.Sherman, Q.Liu, B.Henkle, C.J.Saris, L.M.Wong, S.Chmait, M.R.Lee, C.Mohr, F.Hsieh, A.S.Tasker. Identification of Triazolopyridazinones As Potent P38ALPHA Inhibitors. Bioorg.Med.Chem.Lett. V. 22 1226 2012.
ISSN: ISSN 0960-894X
PubMed: 22196117
DOI: 10.1016/J.BMCL.2011.11.067

Page generated: Wed Jul 31 23:00:28 2024

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