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Sodium in PDB 1eas: Nonpeptidic Inhibitors of Human Leukocyte Elastase. 3. Design, Synthesis, X-Ray Crystallographic Analysis, and Structure-Activity Relationships For A Series of Orally Active 3-Amino-6-Phenylpyridin- 2-One Trifluoromethyl Ketones

Enzymatic activity of Nonpeptidic Inhibitors of Human Leukocyte Elastase. 3. Design, Synthesis, X-Ray Crystallographic Analysis, and Structure-Activity Relationships For A Series of Orally Active 3-Amino-6-Phenylpyridin- 2-One Trifluoromethyl Ketones

All present enzymatic activity of Nonpeptidic Inhibitors of Human Leukocyte Elastase. 3. Design, Synthesis, X-Ray Crystallographic Analysis, and Structure-Activity Relationships For A Series of Orally Active 3-Amino-6-Phenylpyridin- 2-One Trifluoromethyl Ketones:
3.4.21.36;

Protein crystallography data

The structure of Nonpeptidic Inhibitors of Human Leukocyte Elastase. 3. Design, Synthesis, X-Ray Crystallographic Analysis, and Structure-Activity Relationships For A Series of Orally Active 3-Amino-6-Phenylpyridin- 2-One Trifluoromethyl Ketones, PDB code: 1eas 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 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.950, 57.730, 75.560, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / n/a

Other elements in 1eas:

The structure of Nonpeptidic Inhibitors of Human Leukocyte Elastase. 3. Design, Synthesis, X-Ray Crystallographic Analysis, and Structure-Activity Relationships For A Series of Orally Active 3-Amino-6-Phenylpyridin- 2-One Trifluoromethyl Ketones also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Sodium Binding Sites:

The binding sites of Sodium atom in the Nonpeptidic Inhibitors of Human Leukocyte Elastase. 3. Design, Synthesis, X-Ray Crystallographic Analysis, and Structure-Activity Relationships For A Series of Orally Active 3-Amino-6-Phenylpyridin- 2-One Trifluoromethyl Ketones (pdb code 1eas). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Nonpeptidic Inhibitors of Human Leukocyte Elastase. 3. Design, Synthesis, X-Ray Crystallographic Analysis, and Structure-Activity Relationships For A Series of Orally Active 3-Amino-6-Phenylpyridin- 2-One Trifluoromethyl Ketones, PDB code: 1eas:

Sodium binding site 1 out of 1 in 1eas

Go back to Sodium Binding Sites List in 1eas
Sodium binding site 1 out of 1 in the Nonpeptidic Inhibitors of Human Leukocyte Elastase. 3. Design, Synthesis, X-Ray Crystallographic Analysis, and Structure-Activity Relationships For A Series of Orally Active 3-Amino-6-Phenylpyridin- 2-One Trifluoromethyl Ketones


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Nonpeptidic Inhibitors of Human Leukocyte Elastase. 3. Design, Synthesis, X-Ray Crystallographic Analysis, and Structure-Activity Relationships For A Series of Orally Active 3-Amino-6-Phenylpyridin- 2-One Trifluoromethyl Ketones within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na5

b:27.6
occ:1.00
 O A:ASN72 2.4 23.8 1.0
O A:GLN75 2.4 44.1 1.0
O A:HOH318 2.4 41.4 1.0
OE1 A:GLU70 2.5 30.1 1.0
OD1 A:ASN77 2.5 38.4 1.0
OE2 A:GLU80 2.6 22.5 1.0
CD A:GLU70 3.4 27.0 1.0
CG A:ASN77 3.5 37.5 1.0
C A:ASN72 3.5 23.2 1.0
C A:GLN75 3.6 45.6 1.0
N A:ASN77 3.6 39.9 1.0
CD A:GLU80 3.6 23.6 1.0
OE2 A:GLU70 3.8 28.8 1.0
CA A:ASN76 3.9 44.9 1.0
CG A:GLU80 4.0 22.4 1.0
N A:ASN72 4.0 18.4 1.0
CB A:ASN77 4.2 37.6 1.0
CA A:ASN72 4.2 21.3 1.0
N A:ASN76 4.2 45.2 1.0
C A:ASN76 4.3 43.1 1.0
ND2 A:ASN77 4.4 36.4 1.0
O A:HOH269 4.4 55.3 1.0
O A:LEU73 4.4 32.6 1.0
N A:LEU73 4.4 25.1 1.0
CB A:ASN72 4.5 23.7 1.0
C A:LEU73 4.5 32.4 1.0
CG A:GLU70 4.5 23.5 1.0
CA A:ASN77 4.5 37.4 1.0
N A:HIS71 4.6 18.7 1.0
CA A:LEU73 4.6 28.5 1.0
CA A:GLN75 4.7 46.4 1.0
N A:GLN75 4.7 44.7 1.0
OE1 A:GLU80 4.7 23.4 1.0
C A:ASN74 4.9 43.2 1.0

Reference:

P.R.Bernstein, D.Andisik, P.K.Bradley, C.B.Bryant, C.Ceccarelli, J.R.Damewood Jr., R.Earley, P.D.Edwards, S.Feeney, B.C.Gomes, B.J.Kosmider, G.B.Steelman, R.M.Thomas, E.P.Vacek, C.A.Veale, J.C.Williams, D.J.Wolanin, J.A.Woolson. Nonpeptidic Inhibitors of Human Leukocyte Elastase. 3. Design, Synthesis, X-Ray Crystallographic Analysis, and Structure-Activity Relationships For A Series of Orally Active 3-Amino-6-Phenylpyridin-2-One Trifluoromethyl Ketones. J.Med.Chem. V. 37 3313 1994.
ISSN: ISSN 0022-2623
PubMed: 7932559
DOI: 10.1021/JM00046A016
Page generated: Sun Oct 6 18:21:41 2024

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