Fluorine in PDB 2ohn: X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine

Enzymatic activity of X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine

All present enzymatic activity of X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine:
3.4.23.46;

Protein crystallography data

The structure of X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine, PDB code: 2ohn was solved by S.Patel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	47.79 / 2.15
*Space group*	P 6₁ 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	102.388, 102.388, 170.232, 90.00, 90.00, 120.00
*R / R_free (%)*	22.8 / 28.5

Other elements in 2ohn:

The structure of X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine also contains other interesting chemical elements:

Iodine

(I)

3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine (pdb code 2ohn). 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 X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine, PDB code: 2ohn:

Fluorine binding site 1 out of 1 in 2ohn

Go back to

Fluorine Binding Sites List in 2ohn

Fluorine binding site 1 out of 1 in the X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystal Structure of Beta Secretase Complexed with 4-(4- Fluorobenzyl)Piperidine within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F405 b:61.2 occ:1.00	F1	A:4FP405	0.0	61.2	1.0
	C2	A:4FP405	1.3	59.6	1.0
	C3	A:4FP405	2.4	57.2	1.0
	C14	A:4FP405	2.4	57.7	1.0
	H3	A:4FP405	2.6	57.6	1.0
	H14	A:4FP405	2.6	58.2	1.0
	O	A:PHE108	3.0	23.8	1.0
	C4	A:4FP405	3.6	56.0	1.0
	C13	A:4FP405	3.6	57.5	1.0
	C	A:PHE108	4.1	27.8	1.0
	CH2	A:TRP115	4.1	26.2	1.0
	CZ2	A:TRP115	4.1	30.6	1.0
	C5	A:4FP405	4.1	53.8	1.0
	CG1	A:ILE110	4.2	28.4	1.0
	CD1	A:ILE110	4.4	28.8	1.0
	CA	A:PHE108	4.5	25.6	1.0
	H4	A:4FP405	4.5	55.8	1.0
	H13	A:4FP405	4.5	56.5	1.0
	O	A:LYS107	4.7	22.4	1.0
	CD1	A:PHE108	4.7	26.5	1.0

Reference:

C.W.Murray, O.Callaghan, G.Chessari, A.Cleasby, M.Congreve, M.Frederickson, M.J.Hartshorn, R.Mcmenamin, S.Patel, N.Wallis. Application of Fragment Screening By X-Ray Crystallography to Beta-Secretase. J.Med.Chem. V. 50 1116 2007.
ISSN: ISSN 0022-2623
PubMed: 17315856
DOI: 10.1021/JM0611962

Page generated: Wed Jul 31 15:23:54 2024

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