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Sodium 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:

Fluorine (F) 2 atoms

Sodium Binding Sites:

The binding sites of Sodium 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 Sodium atom.
In total only one binding site of Sodium was determined in the Nonpeptidic Inhibitors of Human Leukocyte Elastase. 6. Design of A Potent, Intratracheally Active, Pyridone-Based Trifluoromethyl Ketone, PDB code: 1eau:

Sodium binding site 1 out of 1 in 1eau

Go back to Sodium Binding Sites List in 1eau
Sodium binding site 1 out of 1 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 Sodium with other atoms in the Na 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:Na3

b:23.1
occ:1.00
 O A:ASN72 2.4 16.9 1.0
O A:GLN75 2.4 35.1 1.0
OE1 A:GLU70 2.4 24.3 1.0
OE2 A:GLU80 2.5 17.0 1.0
O A:HOH325 2.5 26.0 1.0
OD1 A:ASN77 2.8 17.9 1.0
CD A:GLU80 3.4 18.0 1.0
CD A:GLU70 3.5 24.7 1.0
CG A:ASN77 3.5 12.1 1.0
C A:GLN75 3.6 33.0 1.0
C A:ASN72 3.6 17.0 1.0
N A:ASN77 3.9 23.7 1.0
CG A:GLU80 3.9 15.7 1.0
OE2 A:GLU70 4.0 23.0 1.0
N A:ASN72 4.2 16.1 1.0
CB A:ASN77 4.2 11.1 1.0
N A:GLN75 4.2 31.4 1.0
CA A:ASN76 4.3 30.7 1.0
O A:LEU73 4.3 26.2 1.0
ND2 A:ASN77 4.3 12.9 1.0
CA A:ASN72 4.4 14.6 1.0
N A:ASN76 4.4 31.9 1.0
C A:ASN76 4.4 28.1 1.0
OE1 A:GLU80 4.5 19.3 1.0
CA A:GLN75 4.5 35.0 1.0
C A:LEU73 4.5 24.5 1.0
N A:LEU73 4.5 20.5 1.0
CB A:ASN72 4.6 13.2 1.0
CA A:LEU73 4.6 22.8 1.0
CA A:ASN77 4.6 19.8 1.0
CG A:GLU70 4.7 19.2 1.0
N A:HIS71 4.7 10.5 1.0
O A:HOH269 4.9 26.5 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 Oct 6 18:21:46 2024

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