Fluorine in PDB 1wbv: Identification of Novel P38 Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation.

Enzymatic activity of Identification of Novel P38 Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation.

All present enzymatic activity of Identification of Novel P38 Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation.:
2.7.1.37;

Protein crystallography data

The structure of Identification of Novel P38 Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation., PDB code: 1wbv was solved by J.Tickle, A.Cleasby, L.A.Devine, H.Jhoti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	70.71 / 2.0
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	45.504, 86.860, 125.205, 90.00, 90.00, 90.00
*R / R_free (%)*	17.7 / 23.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Identification of Novel P38 Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation. (pdb code 1wbv). 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 Identification of Novel P38 Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation., PDB code: 1wbv:

Fluorine binding site 1 out of 1 in 1wbv

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Fluorine Binding Sites List in 1wbv

Fluorine binding site 1 out of 1 in the Identification of Novel P38 Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation.

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Identification of Novel P38 Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1355 b:26.6 occ:1.00	F1	A:LI31355	0.0	26.6	1.0
	C2	A:LI31355	1.4	26.5	1.0
	C3	A:LI31355	2.4	25.4	1.0
	C7	A:LI31355	2.4	25.3	1.0
	O	A:HOH2133	3.3	76.4	1.0
	C4	A:LI31355	3.6	25.4	1.0
	C6	A:LI31355	3.7	25.0	1.0
	CG	A:GLU71	3.8	22.3	1.0
	CA	A:GLU71	3.8	21.7	1.0
	CB	A:GLU71	3.9	22.1	1.0
	O	A:HOH2311	3.9	59.0	1.0
	CD2	A:LEU74	4.0	23.6	1.0
	O	A:HOH2138	4.0	51.1	1.0
	C5	A:LI31355	4.1	25.7	1.0
	CD	A:GLU71	4.3	22.9	1.0
	OE2	A:GLU71	4.5	23.4	1.0
	N	A:GLU71	4.6	21.4	1.0
	CB	A:LEU74	4.7	22.6	1.0
	O	A:GLU71	4.7	20.6	1.0
	CG	A:LEU74	4.8	23.7	1.0
	N21	A:LI31355	4.8	25.3	1.0
	C	A:GLU71	4.8	21.5	1.0
	C8	A:LI31355	4.9	25.5	1.0

Reference:

A.L.Gill, M.Frederickson, A.Cleasby, S.J.Woodhead, M.G.Carr, A.J.Woodhead, M.T.Walker, M.S.Congreve, L.A.Devine, D.Tisi, M.O'reilly, L.C.Seavers, D.J.Davis, J.Curry, R.Anthony, A.Padova, C.W.Murray, R.A.Carr, H.Jhoti. Identification of Novel P38ALPHA Map Kinase Inhibitors Using Fragment-Based Lead Generation. J.Med.Chem. V. 48 414 2005.
ISSN: ISSN 0022-2623
PubMed: 15658855
DOI: 10.1021/JM049575N

Page generated: Wed Jul 31 13:14:18 2024

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