Fluorine in PDB 7neu: Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (Tafia)

Enzymatic activity of Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (Tafia)

All present enzymatic activity of Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (Tafia):
3.4.17.20;

Protein crystallography data

The structure of Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (Tafia), PDB code: 7neu was solved by D.G.Brown, A.P.Schaffner, L.M.Vuillard, P.Gloanec, E.Raimbauld, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.02 / 2.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 99.42, 157.35, 64.08, 90, 90, 90
R / Rfree (%) 20.1 / 28.2

Other elements in 7neu:

The structure of Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (Tafia) also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Chlorine (Cl) 1 atom
Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (Tafia) (pdb code 7neu). 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 Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (Tafia), PDB code: 7neu:

Fluorine binding site 1 out of 1 in 7neu

Go back to Fluorine Binding Sites List in 7neu
Fluorine binding site 1 out of 1 in the Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (Tafia)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (Tafia) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:36.8
occ:1.00
F1 A:U9K501 0.0 36.8 1.0
C7 A:U9K501 1.4 36.3 1.0
C6 A:U9K501 2.4 36.5 1.0
C8 A:U9K501 2.4 35.7 1.0
H6 A:U9K501 2.5 37.0 1.0
H7 A:U9K501 2.5 35.8 1.0
HB3 A:SER299 2.6 28.7 1.0
HA A:SER299 2.7 30.4 1.0
HA3 A:GLY336 2.9 35.9 1.0
C A:GLY336 3.0 37.8 1.0
O A:GLY336 3.0 37.8 1.0
CB A:SER299 3.1 29.0 1.0
OG A:SER299 3.2 28.3 1.0
HB3 A:ALA343 3.3 35.9 1.0
CA A:SER299 3.3 30.2 1.0
HG A:SER299 3.4 30.0 0.0
O A:SER299 3.4 31.2 1.0
CA A:GLY336 3.4 36.3 1.0
N A:SER337 3.5 40.3 1.0
HA A:LEU342 3.5 41.9 1.0
HA A:SER337 3.5 42.0 1.0
O A:TYR341 3.6 47.7 1.0
C9 A:U9K501 3.6 35.2 1.0
C5 A:U9K501 3.6 36.3 1.0
H A:ALA343 3.7 38.6 1.0
HA2 A:GLY336 3.8 35.8 1.0
C A:SER299 3.9 31.1 1.0
N A:ALA343 3.9 38.3 1.0
HB3 A:SER337 3.9 42.2 1.0
H A:SER337 3.9 40.6 1.0
CA A:SER337 4.0 42.5 1.0
HB2 A:SER299 4.0 28.8 1.0
CB A:ALA343 4.1 35.9 1.0
HB2 A:ALA343 4.1 35.8 1.0
C10 A:U9K501 4.1 34.8 1.0
C A:LEU342 4.2 39.4 1.0
CA A:LEU342 4.2 41.8 1.0
H8 A:U9K501 4.4 34.8 1.0
H20 A:U9K501 4.4 31.9 1.0
CB A:SER337 4.5 42.8 1.0
C A:TYR341 4.5 48.5 1.0
CA A:ALA343 4.6 36.8 1.0
N A:SER299 4.6 30.5 1.0
N A:GLY336 4.7 36.3 1.0
H22 A:U9K501 4.7 32.7 1.0
N A:LEU342 4.8 44.7 1.0
H19 A:U9K501 4.8 30.9 1.0
HD21 A:LEU342 4.8 42.6 1.0
C4 A:U9K501 4.8 36.9 1.0
HB1 A:ALA343 4.8 35.4 1.0
HD23 A:LEU342 4.9 42.8 1.0
O A:LEU342 5.0 38.1 1.0
H A:GLY336 5.0 36.4 1.0
O A:TYR298 5.0 31.9 1.0
HB2 A:SER337 5.0 43.2 1.0
H23 A:U9K501 5.0 32.8 1.0

Reference:

A.P.Schaffner, P.Sansilvestri-Morel, N.Despaux, E.Ruano, T.Persigand, A.Rupin, P.Mennecier, M.O.Vallez, E.Raimbaud, P.Desos, P.Gloanec. Phosphinanes and Azaphosphinanes As Potent and Selective Inhibitors of Activated Thrombin-Activatable Fibrinolysis Inhibitor (Tafia). J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33764059
DOI: 10.1021/ACS.JMEDCHEM.0C02072
Page generated: Sat Apr 17 15:39:49 2021

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