Fluorine in PDB 5jfr: Potent, Reversible METAP2 Inhibitors Via Fragment Based Drug Discovery

Enzymatic activity of Potent, Reversible METAP2 Inhibitors Via Fragment Based Drug Discovery

All present enzymatic activity of Potent, Reversible METAP2 Inhibitors Via Fragment Based Drug Discovery:
3.4.11.18;

Protein crystallography data

The structure of Potent, Reversible METAP2 Inhibitors Via Fragment Based Drug Discovery, PDB code: 5jfr was solved by D.R.Dougan, J.D.Lawson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	30.00 / 1.60
*Space group*	C 2 2 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	89.644, 100.816, 99.445, 90.00, 90.00, 90.00
*R / R_free (%)*	13.6 / 17.1

Other elements in 5jfr:

The structure of Potent, Reversible METAP2 Inhibitors Via Fragment Based Drug Discovery also contains other interesting chemical elements:

Manganese

(Mn)

2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Potent, Reversible METAP2 Inhibitors Via Fragment Based Drug Discovery (pdb code 5jfr). 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 Potent, Reversible METAP2 Inhibitors Via Fragment Based Drug Discovery, PDB code: 5jfr:

Fluorine binding site 1 out of 1 in 5jfr

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Fluorine Binding Sites List in 5jfr

Fluorine binding site 1 out of 1 in the Potent, Reversible METAP2 Inhibitors Via Fragment Based Drug Discovery

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Potent, Reversible METAP2 Inhibitors Via Fragment Based Drug Discovery within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F505 b:29.6 occ:1.00	F22	A:6KP505	0.0	29.6	1.0
	C21	A:6KP505	1.3	31.0	1.0
	C20	A:6KP505	2.3	30.2	1.0
	C23	A:6KP505	2.3	33.5	1.0
	CB	A:ALA414	3.0	20.0	1.0
	CD2	A:HIS382	3.1	19.1	1.0
	CD	A:PRO220	3.4	18.7	1.0
	C19	A:6KP505	3.6	25.7	1.0
	C24	A:6KP505	3.6	30.7	1.0
	CG	A:HIS382	3.8	17.9	1.0
	CB	A:PHE219	3.9	18.8	1.0
	CB	A:HIS382	3.9	19.7	1.0
	C25	A:6KP505	4.1	25.7	1.0
	NE2	A:HIS382	4.2	20.8	1.0
	CG	A:PRO220	4.3	20.4	1.0
	CA	A:ALA414	4.5	19.3	1.0
	N	A:PRO220	4.5	17.7	1.0
	O	A:HOH868	4.6	29.9	1.0
	CG	A:PHE219	4.8	19.3	1.0
	CA	A:PHE219	4.8	19.4	1.0
	O	A:HOH689	4.9	23.4	1.0
	C18	A:6KP505	4.9	30.4	1.0
	O	A:TYR383	4.9	20.2	1.0
	C	A:ALA414	4.9	19.5	1.0
	CA	A:HIS382	4.9	18.6	1.0

Reference:

C.Mcbride, Z.Cheruvallath, M.Komandla, M.Tang, P.Farrell, J.D.Lawson, D.Vanderpool, Y.Wu, D.R.Dougan, A.Plonowski, C.Holub, C.Larson. Discovery of Potent, Reversible METAP2 Inhibitors Via Fragment Based Drug Discovery and Structure Based Drug Design-Part 2. Bioorg.Med.Chem.Lett. V. 26 2779 2016.
ISSN: ESSN 1464-3405
PubMed: 27136719
DOI: 10.1016/J.BMCL.2016.04.072

Page generated: Thu Aug 1 10:31:29 2024

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