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Fluorine in PDB 1eau: Nonpeptidic Inhibitors of Human Leukocyte Elastase. 6. Design of A Potent, Intratracheally Active, Pyridone-Based Trifluoromethyl Ketone

Enzymatic activity of Nonpeptidic Inhibitors of Human Leukocyte Elastase. 6. Design of A Potent, Intratracheally Active, Pyridone-Based Trifluoromethyl Ketone

All present enzymatic activity of Nonpeptidic Inhibitors of Human Leukocyte Elastase. 6. Design of A Potent, Intratracheally Active, Pyridone-Based Trifluoromethyl Ketone:
3.4.21.36;

Protein crystallography data

The structure of Nonpeptidic Inhibitors of Human Leukocyte Elastase. 6. Design of A Potent, Intratracheally Active, Pyridone-Based Trifluoromethyl Ketone, PDB code: 1eau was solved by C.Ceccarelli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.850, 58.310, 75.660, 90.00, 90.00, 90.00
R / Rfree (%) 16.1 / n/a

Other elements in 1eau:

The structure of Nonpeptidic Inhibitors of Human Leukocyte Elastase. 6. Design of A Potent, Intratracheally Active, Pyridone-Based Trifluoromethyl Ketone also contains other interesting chemical elements:

Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Nonpeptidic Inhibitors of Human Leukocyte Elastase. 6. Design of A Potent, Intratracheally Active, Pyridone-Based Trifluoromethyl Ketone (pdb code 1eau). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Nonpeptidic Inhibitors of Human Leukocyte Elastase. 6. Design of A Potent, Intratracheally Active, Pyridone-Based Trifluoromethyl Ketone, PDB code: 1eau:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 1eau

Go back to Fluorine Binding Sites List in 1eau
Fluorine binding site 1 out of 2 in the Nonpeptidic Inhibitors of Human Leukocyte Elastase. 6. Design of A Potent, Intratracheally Active, Pyridone-Based Trifluoromethyl Ketone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Nonpeptidic Inhibitors of Human Leukocyte Elastase. 6. Design of A Potent, Intratracheally Active, Pyridone-Based Trifluoromethyl Ketone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:15.8
occ:1.00
F1 A:BDK1 0.0 15.8 1.0
C1 A:BDK1 1.3 16.6 1.0
F2 A:BDK1 2.1 15.8 1.0
C17 A:BDK1 2.4 16.8 1.0
C2 A:BDK1 2.4 13.5 1.0
N5 A:BDK1 2.6 19.6 1.0
OG A:SER195 2.6 11.0 1.0
CB A:SER195 2.7 6.7 1.0
NE2 A:HIS57 3.0 12.5 1.0
O1 A:BDK1 3.0 14.1 1.0
O A:HOH348 3.2 32.5 1.0
SG A:CYS42 3.3 13.8 1.0
CD2 A:HIS57 3.3 11.8 1.0
O4 A:BDK1 3.5 17.6 1.0
C3 A:BDK1 3.7 13.2 1.0
SG A:CYS58 3.9 11.1 1.0
C18 A:BDK1 4.0 22.8 1.0
N1 A:BDK1 4.0 14.9 1.0
O A:THR41 4.1 10.9 1.0
CE1 A:HIS57 4.2 12.1 1.0
CA A:SER195 4.2 9.2 1.0
C7 A:BDK1 4.6 17.3 1.0
N A:SER195 4.6 11.9 1.0
CG A:HIS57 4.7 16.6 1.0
O A:HOH368 4.7 52.2 1.0
C A:SER195 4.9 6.6 1.0
CB A:CYS42 5.0 7.1 1.0
O2 A:BDK1 5.0 19.1 1.0
CA A:CYS58 5.0 14.9 1.0

Fluorine binding site 2 out of 2 in 1eau

Go back to Fluorine Binding Sites List in 1eau
Fluorine binding site 2 out of 2 in the Nonpeptidic Inhibitors of Human Leukocyte Elastase. 6. Design of A Potent, Intratracheally Active, Pyridone-Based Trifluoromethyl Ketone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Nonpeptidic Inhibitors of Human Leukocyte Elastase. 6. Design of A Potent, Intratracheally Active, Pyridone-Based Trifluoromethyl Ketone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:15.8
occ:1.00
F2 A:BDK1 0.0 15.8 1.0
C1 A:BDK1 1.3 16.6 1.0
F1 A:BDK1 2.1 15.8 1.0
C17 A:BDK1 2.4 16.8 1.0
C2 A:BDK1 2.4 13.5 1.0
N1 A:BDK1 2.7 14.9 1.0
C7 A:BDK1 2.8 17.3 1.0
NE2 A:HIS57 2.8 12.5 1.0
C3 A:BDK1 2.8 13.2 1.0
O4 A:BDK1 2.9 17.6 1.0
O2 A:BDK1 3.0 19.1 1.0
OG A:SER195 3.1 11.0 1.0
CD2 A:HIS57 3.2 11.8 1.0
N5 A:BDK1 3.4 19.6 1.0
O1 A:BDK1 3.5 14.1 1.0
S1 A:BDK1 3.7 29.2 1.0
C8 A:BDK1 3.7 20.1 1.0
CE1 A:HIS57 3.9 12.1 1.0
CB A:SER195 3.9 6.7 1.0
O A:HOH368 4.2 52.2 1.0
C4 A:BDK1 4.4 10.9 1.0
CG A:HIS57 4.4 16.6 1.0
O A:HOH348 4.5 32.5 1.0
C18 A:BDK1 4.6 22.8 1.0
ND1 A:HIS57 4.7 14.2 1.0
C16 A:BDK1 4.8 18.4 1.0
N2 A:BDK1 4.8 21.7 1.0

Reference:

P.R.Bernstein, B.C.Gomes, B.J.Kosmider, E.P.Vacek, J.C.Williams. Nonpeptidic Inhibitors of Human Leukocyte Elastase. 6. Design of A Potent, Intratracheally Active, Pyridone-Based Trifluoromethyl Ketone. J.Med.Chem. V. 38 212 1995.
ISSN: ISSN 0022-2623
PubMed: 7837235
DOI: 10.1021/JM00001A028
Page generated: Sun Dec 13 11:29:13 2020

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