Fluorine in PDB 6ffn: Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors

Enzymatic activity of Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors

All present enzymatic activity of Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors:
3.4.22.28; 3.4.22.29; 3.6.1.15;

Protein crystallography data

The structure of Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors, PDB code: 6ffn was solved by C.Wiesmann, C.Farady, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.75
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 77.459, 77.459, 87.863, 90.00, 90.00, 120.00
R / Rfree (%) 14.9 / 17

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors (pdb code 6ffn). 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 Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors, PDB code: 6ffn:

Fluorine binding site 1 out of 1 in 6ffn

Go back to Fluorine Binding Sites List in 6ffn
Fluorine binding site 1 out of 1 in the Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:35.8
occ:1.00
F25 A:D8K201 0.0 35.8 1.0
C19 A:D8K201 1.3 35.1 1.0
C20 A:D8K201 2.4 31.9 1.0
C18 A:D8K201 2.4 37.7 1.0
O A:HOH398 2.7 25.8 1.0
OD1 A:ASN130 3.3 41.2 1.0
CB A:ASN130 3.3 25.9 1.0
OE1 A:GLU71 3.5 41.7 1.0
O A:HOH380 3.5 35.6 1.0
C17 A:D8K201 3.6 32.1 1.0
C21 A:D8K201 3.6 26.8 1.0
CG A:ASN130 3.7 37.4 1.0
O A:LEU127 3.7 17.7 1.0
CD A:GLU71 3.9 25.9 1.0
C16 A:D8K201 4.1 23.9 1.0
OG1 A:THR132 4.3 20.3 1.0
OE2 A:GLU71 4.4 28.3 1.0
CG A:GLU71 4.5 26.0 1.0
CB A:LEU127 4.5 26.7 1.0
CA A:ASN130 4.7 21.5 1.0
C A:LEU127 4.7 19.8 1.0
O A:ASN130 4.7 17.5 1.0
ND2 A:ASN130 4.9 36.7 1.0
CB A:HIS40 4.9 21.8 1.0
C A:ASN130 5.0 18.2 1.0

Reference:

K.Namoto, F.Sirockin, H.Sellner, C.Wiesmann, F.Villard, R.J.Moreau, E.Valeur, S.C.Paulding, S.Schleeger, K.Schipp, J.Loup, L.Andrews, R.Swale, M.Robinson, C.J.Farady. Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors. Bioorg. Med. Chem. Lett. V. 28 906 2018.
ISSN: ESSN 1464-3405
PubMed: 29433930
DOI: 10.1016/J.BMCL.2018.01.064
Page generated: Sun Dec 13 12:50:12 2020

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