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Sodium in PDB 1eat: Nonpeptidic Inhibitors of Human Leukocyte Elastase. 5. Design, Synthesis, and X-Ray Crystallography of A Series of Orally Active 5- Amino-Pyrimidin-6-One-Containing Trifluoromethylketones

Enzymatic activity of Nonpeptidic Inhibitors of Human Leukocyte Elastase. 5. Design, Synthesis, and X-Ray Crystallography of A Series of Orally Active 5- Amino-Pyrimidin-6-One-Containing Trifluoromethylketones

All present enzymatic activity of Nonpeptidic Inhibitors of Human Leukocyte Elastase. 5. Design, Synthesis, and X-Ray Crystallography of A Series of Orally Active 5- Amino-Pyrimidin-6-One-Containing Trifluoromethylketones:
3.4.21.36;

Protein crystallography data

The structure of Nonpeptidic Inhibitors of Human Leukocyte Elastase. 5. Design, Synthesis, and X-Ray Crystallography of A Series of Orally Active 5- Amino-Pyrimidin-6-One-Containing Trifluoromethylketones, PDB code: 1eat 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 (°) 51.990, 57.790, 75.720, 90.00, 90.00, 90.00
R / Rfree (%) 16.7 / n/a

Other elements in 1eat:

The structure of Nonpeptidic Inhibitors of Human Leukocyte Elastase. 5. Design, Synthesis, and X-Ray Crystallography of A Series of Orally Active 5- Amino-Pyrimidin-6-One-Containing Trifluoromethylketones 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. 5. Design, Synthesis, and X-Ray Crystallography of A Series of Orally Active 5- Amino-Pyrimidin-6-One-Containing Trifluoromethylketones (pdb code 1eat). 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. 5. Design, Synthesis, and X-Ray Crystallography of A Series of Orally Active 5- Amino-Pyrimidin-6-One-Containing Trifluoromethylketones, PDB code: 1eat:

Sodium binding site 1 out of 1 in 1eat

Go back to Sodium Binding Sites List in 1eat
Sodium binding site 1 out of 1 in the Nonpeptidic Inhibitors of Human Leukocyte Elastase. 5. Design, Synthesis, and X-Ray Crystallography of A Series of Orally Active 5- Amino-Pyrimidin-6-One-Containing Trifluoromethylketones


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. 5. Design, Synthesis, and X-Ray Crystallography of A Series of Orally Active 5- Amino-Pyrimidin-6-One-Containing Trifluoromethylketones within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na4

b:36.2
occ:1.00
O A:GLN75 2.3 42.7 1.0
O A:ASN72 2.3 17.0 1.0
OE1 A:GLU70 2.5 27.1 1.0
OE2 A:GLU80 2.5 20.1 1.0
OD1 A:ASN77 2.7 28.3 1.0
O A:HOH318 2.7 39.1 1.0
CD A:GLU70 3.4 22.3 1.0
C A:ASN72 3.4 19.4 1.0
C A:GLN75 3.5 42.5 1.0
CG A:ASN77 3.5 28.4 1.0
CD A:GLU80 3.6 21.8 1.0
N A:ASN77 3.7 34.0 1.0
CA A:ASN76 3.9 42.1 1.0
CG A:GLU80 3.9 18.8 1.0
OE2 A:GLU70 4.0 25.1 1.0
N A:ASN72 4.0 16.9 1.0
CA A:ASN72 4.2 17.6 1.0
N A:ASN76 4.2 41.4 1.0
ND2 A:ASN77 4.2 31.1 1.0
C A:ASN76 4.3 39.0 1.0
CB A:ASN72 4.4 22.1 1.0
CB A:ASN77 4.4 31.2 1.0
N A:LEU73 4.4 21.6 1.0
CG A:GLU70 4.5 17.8 1.0
N A:GLN75 4.6 44.6 1.0
C A:LEU73 4.6 28.1 1.0
CA A:GLN75 4.6 45.6 1.0
O A:LEU73 4.6 24.6 1.0
CA A:LEU73 4.6 25.5 1.0
OE1 A:GLU80 4.6 19.8 1.0
N A:HIS71 4.7 17.4 1.0
CA A:ASN77 4.7 31.0 1.0
O A:HOH269 4.9 43.1 1.0
OH A:TYR82 5.0 32.9 1.0

Reference:

C.A.Veale, P.R.Bernstein, C.Bryant, C.Ceccarelli, J.R.Damewood Jr., R.Earley, S.W.Feeney, B.Gomes, B.J.Kosmider, G.B.Steelman, R.M.Thomas, E.P.Vacek, J.C.Williams, D.J.Wolanin, S.Woolson. Nonpeptidic Inhibitors of Human Leukocyte Elastase. 5. Design, Synthesis, and X-Ray Crystallography of A Series of Orally Active 5-Aminopyrimidin-6-One-Containing Trifluoromethyl Ketones. J.Med.Chem. V. 38 98 1995.
ISSN: ISSN 0022-2623
PubMed: 7837246
DOI: 10.1021/JM00001A015
Page generated: Sun Oct 6 18:21:43 2024

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