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Fluorine in PDB 5mqy: Cathepsin L in Complex with 4-[1,3-Benzodioxol-5-Ylmethyl(2- Phenoxyethyl)Amino]-5-Fluoropyrimidine-2-Carbonitrile

Enzymatic activity of Cathepsin L in Complex with 4-[1,3-Benzodioxol-5-Ylmethyl(2- Phenoxyethyl)Amino]-5-Fluoropyrimidine-2-Carbonitrile

All present enzymatic activity of Cathepsin L in Complex with 4-[1,3-Benzodioxol-5-Ylmethyl(2- Phenoxyethyl)Amino]-5-Fluoropyrimidine-2-Carbonitrile:
3.4.22.15;

Protein crystallography data

The structure of Cathepsin L in Complex with 4-[1,3-Benzodioxol-5-Ylmethyl(2- Phenoxyethyl)Amino]-5-Fluoropyrimidine-2-Carbonitrile, PDB code: 5mqy was solved by A.Kuglstatter, M.Stihle, J.Benz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.26 / 1.13
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.907, 57.200, 75.735, 90.00, 90.00, 90.00
R / Rfree (%) 14.9 / 19.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Cathepsin L in Complex with 4-[1,3-Benzodioxol-5-Ylmethyl(2- Phenoxyethyl)Amino]-5-Fluoropyrimidine-2-Carbonitrile (pdb code 5mqy). 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 Cathepsin L in Complex with 4-[1,3-Benzodioxol-5-Ylmethyl(2- Phenoxyethyl)Amino]-5-Fluoropyrimidine-2-Carbonitrile, PDB code: 5mqy:

Fluorine binding site 1 out of 1 in 5mqy

Go back to Fluorine Binding Sites List in 5mqy
Fluorine binding site 1 out of 1 in the Cathepsin L in Complex with 4-[1,3-Benzodioxol-5-Ylmethyl(2- Phenoxyethyl)Amino]-5-Fluoropyrimidine-2-Carbonitrile


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cathepsin L in Complex with 4-[1,3-Benzodioxol-5-Ylmethyl(2- Phenoxyethyl)Amino]-5-Fluoropyrimidine-2-Carbonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:29.3
occ:1.00
 F29 A:GH4301 0.0 29.3 1.0
C28 A:GH4301 1.4 25.6 1.0
C27 A:GH4301 2.4 23.6 1.0
C21 A:GH4301 2.5 24.0 1.0
C1 A:GH4301 2.9 33.2 1.0
C10 A:GH4301 2.9 28.9 1.0
N20 A:GH4301 3.0 24.8 1.0
C9 A:GH4301 3.3 28.3 1.0
O A:ASN66 3.3 27.4 1.0
N22 A:GH4301 3.6 21.8 1.0
N26 A:GH4301 3.6 22.1 1.0
O A:HOH545 3.7 45.7 1.0
CA A:GLY67 3.9 18.5 1.0
C25 A:GH4301 4.1 21.5 1.0
C2 A:GH4301 4.1 33.7 1.0
C A:ASN66 4.2 21.5 1.0
C19 A:GH4301 4.5 22.2 1.0
N A:GLY67 4.6 17.6 1.0
C8 A:GH4301 4.6 28.2 1.0
O A:HOH567 5.0 43.1 1.0

Reference:

B.Kuhn, M.Tichy, L.Wang, S.Robinson, R.E.Martin, A.Kuglstatter, J.Benz, M.Giroud, T.Schirmeister, R.Abel, F.Diederich, J.Hert. Prospective Evaluation of Free Energy Calculations For the Prioritization of Cathepsin L Inhibitors. J. Med. Chem. V. 60 2485 2017.
ISSN: ISSN 1520-4804
PubMed: 28287264
DOI: 10.1021/ACS.JMEDCHEM.6B01881
Page generated: Thu Aug 1 11:45:10 2024

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