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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 / Rfree (%) 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: Sun Dec 13 11:38:28 2020

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