Fluorine in PDB 6e69: Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments

Enzymatic activity of Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments

All present enzymatic activity of Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments:
3.4.21.37;

Protein crystallography data

The structure of Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments, PDB code: 6e69 was solved by D.W.Wolan, J.L.Woehl, S.Kitamura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.81 / 2.33
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.470, 124.590, 126.704, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 24.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments (pdb code 6e69). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments, PDB code: 6e69:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6e69

Go back to Fluorine Binding Sites List in 6e69
Fluorine binding site 1 out of 4 in the Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:76.4
occ:1.00
 F1 A:HVP306 0.0 76.4 1.0
S1 A:HVP306 1.6 70.0 1.0
O1 A:HVP306 2.4 60.3 1.0
O2 A:HVP306 2.4 63.4 1.0
C1 A:HVP306 2.6 59.8 1.0
C6 A:HVP306 2.8 61.9 1.0
CD1 A:PHE192 3.8 54.2 1.0
C2 A:HVP306 3.9 56.8 1.0
C5 A:HVP306 4.1 56.9 1.0
CE1 A:PHE192 4.4 55.4 1.0
S2 A:HVP306 4.7 79.2 1.0
CG A:PHE192 4.8 51.4 1.0
C3 A:HVP306 4.9 51.4 1.0
CB A:PHE192 5.0 46.8 1.0
NE2 A:HIS57 5.0 39.8 1.0

Fluorine binding site 2 out of 4 in 6e69

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Fluorine binding site 2 out of 4 in the Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F306

b:61.8
occ:1.00
 F1 B:HVP306 0.0 61.8 1.0
S1 B:HVP306 1.6 66.4 1.0
O B:HOH468 2.1 45.8 1.0
O2 B:HVP306 2.4 56.0 1.0
O1 B:HVP306 2.4 65.3 1.0
C1 B:HVP306 2.6 54.3 1.0
OG B:SER195 3.1 43.1 1.0
C2 B:HVP306 3.3 52.1 1.0
S2 B:HVP306 3.5 63.8 1.0
C6 B:HVP306 3.6 56.1 1.0
CB B:SER195 3.7 40.3 1.0
CD1 B:PHE192 3.8 52.7 1.0
O4 B:HVP306 3.8 48.1 1.0
NE2 B:HIS57 4.1 35.0 1.0
CE1 B:PHE192 4.2 54.2 1.0
N B:GLY193 4.4 35.3 1.0
C3 B:HVP306 4.6 48.4 1.0
CD2 B:HIS57 4.7 36.0 1.0
CA B:PHE192 4.7 39.7 1.0
CG B:PHE192 4.7 50.3 1.0
C5 B:HVP306 4.8 51.8 1.0
O3 B:HVP306 4.8 47.1 1.0

Fluorine binding site 3 out of 4 in 6e69

Go back to Fluorine Binding Sites List in 6e69
Fluorine binding site 3 out of 4 in the Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F305

b:82.9
occ:1.00
 F1 C:HVP305 0.0 82.9 1.0
S1 C:HVP305 1.6 87.6 1.0
O1 C:HVP305 2.4 79.5 1.0
O2 C:HVP305 2.5 74.7 1.0
C1 C:HVP305 2.6 73.9 1.0
O C:HOH462 3.0 59.9 1.0
OG C:SER195 3.0 61.9 1.0
C2 C:HVP305 3.2 71.0 1.0
S2 C:HVP305 3.4 0.7 1.0
C6 C:HVP305 3.6 71.7 1.0
O4 C:HVP305 3.8 62.0 1.0
CB C:SER195 3.8 49.4 1.0
CD1 C:PHE192 3.8 62.1 1.0
CE1 C:PHE192 4.1 65.0 1.0
NE2 C:HIS57 4.3 52.1 1.0
N C:GLY193 4.3 41.7 1.0
C3 C:HVP305 4.5 67.2 1.0
CA C:PHE192 4.7 50.2 1.0
CG C:PHE192 4.7 58.0 1.0
O3 C:HVP305 4.7 69.0 1.0
C5 C:HVP305 4.7 67.9 1.0
CD2 C:HIS57 4.9 44.8 1.0
O C:PHE41 5.0 39.0 1.0
N C:SER195 5.0 43.1 1.0

Fluorine binding site 4 out of 4 in 6e69

Go back to Fluorine Binding Sites List in 6e69
Fluorine binding site 4 out of 4 in the Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F306

b:74.2
occ:1.00
 F1 D:HVP306 0.0 74.2 1.0
S1 D:HVP306 1.6 82.4 1.0
O2 D:HVP306 2.4 67.7 1.0
O1 D:HVP306 2.4 63.3 1.0
C1 D:HVP306 2.6 71.3 1.0
C6 D:HVP306 2.8 67.6 1.0
CD1 D:PHE192 3.1 63.0 1.0
CE1 D:PHE192 3.4 64.1 1.0
C2 D:HVP306 3.9 66.0 1.0
C5 D:HVP306 4.1 60.3 1.0
CG D:PHE192 4.3 61.6 1.0
O4 D:HVP306 4.6 66.9 1.0
S2 D:HVP306 4.7 82.9 1.0
CZ D:PHE192 4.8 68.2 1.0
CB D:PHE192 4.8 56.1 1.0
C3 D:HVP306 4.9 61.8 1.0
CA D:PHE192 5.0 52.4 1.0

Reference:

D.W.Wolan, J.L.Woehl, S.Kitamura. Ortho-Substituted Phenyl Sulfonyl Fluoride and Fluorosulfate As Potent Elastase Inhibitory Fragments To Be Published.
Page generated: Sun Dec 13 12:48:51 2020

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