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Fluorine in PDB 1eld: Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors

Enzymatic activity of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors

All present enzymatic activity of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors:
3.4.21.36;

Protein crystallography data

The structure of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors, PDB code: 1eld was solved by C.Mattos, G.A.Petsko, D.Ringe, 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 (°) 52.030, 57.760, 75.319, 90.00, 90.00, 90.00
R / Rfree (%) 19.6 / n/a

Other elements in 1eld:

The structure of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors (pdb code 1eld). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors, PDB code: 1eld:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 1eld

Go back to Fluorine Binding Sites List in 1eld
Fluorine binding site 1 out of 6 in the Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F256

b:55.9
occ:1.00
F1 E:0Z0256 0.0 55.9 1.0
C2 E:0Z0256 1.4 55.1 1.0
F3 E:0Z0256 2.1 55.0 1.0
F2 E:0Z0256 2.1 55.3 1.0
C1 E:0Z0256 2.4 55.2 1.0
O E:0Z0256 2.9 55.5 1.0
N E:0Z0256 3.1 55.0 1.0
O E:CYS199 3.2 9.9 1.0
CG1 E:VAL224 3.3 8.4 1.0
C E:CYS199 3.4 9.9 1.0
N E:CYS199 3.5 7.5 1.0
CA E:CYS199 3.6 9.0 1.0
C E:GLY198 3.8 5.9 1.0
CG2 E:THR221 4.0 5.3 1.0
CG2 E:VAL224 4.0 9.7 1.0
N E:GLN200 4.1 9.1 1.0
O E:GLY198 4.2 5.0 1.0
CB E:VAL224 4.2 10.0 1.0
OG E:SER203 4.4 11.6 1.0
N E:VAL224 4.4 8.2 1.0
CA E:0Z0256 4.4 55.5 1.0
C E:PHE223 4.5 9.6 1.0
CA E:GLY198 4.5 8.6 1.0
CA E:GLN200 4.6 10.8 1.0
CA E:PHE223 4.7 8.4 1.0
O1 E:0Z0256 4.7 55.4 1.0
C E:0Z0256 4.8 56.0 1.0
O E:PHE223 4.8 10.4 1.0
CB E:ASP202 4.9 5.4 1.0
CG2 E:THR236 4.9 5.2 1.0
CA E:VAL224 4.9 10.6 1.0
N E:PHE223 5.0 7.3 1.0
N E:SER203 5.0 8.9 1.0

Fluorine binding site 2 out of 6 in 1eld

Go back to Fluorine Binding Sites List in 1eld
Fluorine binding site 2 out of 6 in the Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F256

b:55.3
occ:1.00
F2 E:0Z0256 0.0 55.3 1.0
C2 E:0Z0256 1.3 55.1 1.0
F1 E:0Z0256 2.1 55.9 1.0
F3 E:0Z0256 2.2 55.0 1.0
C1 E:0Z0256 2.5 55.2 1.0
O E:CYS199 2.6 9.9 1.0
OG E:SER203 2.7 11.6 1.0
N E:0Z0256 2.9 55.0 1.0
N E:SER203 3.1 8.9 1.0
O E:0Z0256 3.2 55.5 1.0
C E:CYS199 3.3 9.9 1.0
OXT E:ACY300 3.5 26.2 1.0
CA E:SER203 3.7 8.5 1.0
CB E:SER203 3.7 9.2 1.0
CA E:GLN200 3.7 10.8 1.0
N E:ASP202 3.7 7.5 1.0
N E:GLN200 3.8 9.1 1.0
C E:ASP202 3.9 6.8 1.0
CB E:ASP202 4.0 5.4 1.0
N E:GLY201 4.0 7.7 1.0
CG2 E:THR221 4.0 5.3 1.0
CA E:ASP202 4.1 6.5 1.0
C E:GLN200 4.1 10.9 1.0
N E:CYS199 4.3 7.5 1.0
CA E:0Z0256 4.3 55.5 1.0
CA E:CYS199 4.3 9.0 1.0
CB E:0Z0256 4.7 55.1 1.0
C E:ACY300 4.7 29.7 1.0
C E:GLY201 4.8 6.2 1.0
O E:ASP202 4.9 6.7 1.0
CG E:ASP202 5.0 5.2 1.0
CB E:GLN200 5.0 15.4 1.0
CA E:GLY201 5.0 8.1 1.0

Fluorine binding site 3 out of 6 in 1eld

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Fluorine binding site 3 out of 6 in the Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F256

b:55.0
occ:1.00
F3 E:0Z0256 0.0 55.0 1.0
C2 E:0Z0256 1.3 55.1 1.0
F1 E:0Z0256 2.1 55.9 1.0
F2 E:0Z0256 2.2 55.3 1.0
N E:0Z0256 2.3 55.0 1.0
C1 E:0Z0256 2.4 55.2 1.0
OG E:SER203 2.8 11.6 1.0
O E:SER222 3.3 10.6 1.0
C E:SER222 3.4 9.0 1.0
CA E:0Z0256 3.5 55.5 1.0
O E:0Z0256 3.5 55.5 1.0
CB E:0Z0256 3.5 55.1 1.0
CG2 E:THR221 3.6 5.3 1.0
N E:PHE223 3.6 7.3 1.0
CA E:PHE223 3.6 8.4 1.0
CB E:SER203 4.0 9.2 1.0
C E:PHE223 4.1 9.6 1.0
O1 E:0Z0256 4.2 55.4 1.0
CA E:SER203 4.2 8.5 1.0
N E:SER222 4.2 7.9 1.0
C E:0Z0256 4.3 56.0 1.0
CA E:SER222 4.3 8.3 1.0
N E:SER203 4.3 8.9 1.0
N E:VAL224 4.5 8.2 1.0
C E:THR221 4.5 6.2 1.0
O E:CYS199 4.6 9.9 1.0
OXT E:ACY300 4.7 26.2 1.0
CB E:THR221 4.7 7.1 1.0
O E:PHE223 4.7 10.4 1.0
CG1 E:VAL224 4.7 8.4 1.0
O E:THR221 4.8 9.1 1.0
CG E:0Z0256 4.8 55.9 1.0
CE1 E:HIS60 4.9 11.9 1.0
CB E:PHE223 5.0 9.9 1.0
C E:CYS199 5.0 9.9 1.0

Fluorine binding site 4 out of 6 in 1eld

Go back to Fluorine Binding Sites List in 1eld
Fluorine binding site 4 out of 6 in the Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F256

b:55.1
occ:1.00
F11 E:0Z0256 0.0 55.1 1.0
C7 E:0Z0256 1.4 55.2 1.0
F21 E:0Z0256 2.2 55.6 1.0
F31 E:0Z0256 2.2 55.4 1.0
C4 E:0Z0256 2.6 55.0 1.0
C5 E:0Z0256 3.0 55.7 1.0
O E:HOH651 3.2 47.3 1.0
O E:HOH650 3.6 23.3 1.0
C31 E:0Z0256 3.8 55.6 1.0
C6 E:0Z0256 4.4 55.3 1.0
CB E:ALA104 4.8 12.3 1.0
CG2 E:VAL103 4.8 19.1 1.0
C21 E:0Z0256 5.0 55.0 1.0

Fluorine binding site 5 out of 6 in 1eld

Go back to Fluorine Binding Sites List in 1eld
Fluorine binding site 5 out of 6 in the Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F256

b:55.6
occ:1.00
F21 E:0Z0256 0.0 55.6 1.0
C7 E:0Z0256 1.4 55.2 1.0
F31 E:0Z0256 2.2 55.4 1.0
F11 E:0Z0256 2.2 55.1 1.0
C4 E:0Z0256 2.5 55.0 1.0
C31 E:0Z0256 3.0 55.6 1.0
CG2 E:THR182 3.3 18.0 1.0
C5 E:0Z0256 3.7 55.7 1.0
O E:HOH651 4.0 47.3 1.0
CB E:ALA104 4.1 12.3 1.0
C21 E:0Z0256 4.3 55.0 1.0
OG1 E:THR182 4.4 21.5 1.0
O E:HOH650 4.4 23.3 1.0
CB E:THR182 4.4 17.7 1.0
C6 E:0Z0256 4.9 55.3 1.0

Fluorine binding site 6 out of 6 in 1eld

Go back to Fluorine Binding Sites List in 1eld
Fluorine binding site 6 out of 6 in the Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F256

b:55.4
occ:1.00
F31 E:0Z0256 0.0 55.4 1.0
C7 E:0Z0256 1.3 55.2 1.0
F21 E:0Z0256 2.2 55.6 1.0
F11 E:0Z0256 2.2 55.1 1.0
C4 E:0Z0256 2.3 55.0 1.0
CG2 E:VAL103 3.1 19.1 1.0
C31 E:0Z0256 3.1 55.6 1.0
C5 E:0Z0256 3.2 55.7 1.0
CB E:ALA104 3.5 12.3 1.0
N E:ALA104 3.6 12.4 1.0
CA E:ALA104 4.0 12.9 1.0
C21 E:0Z0256 4.3 55.0 1.0
C6 E:0Z0256 4.4 55.3 1.0
O E:HOH651 4.4 47.3 1.0
CG2 E:THR182 4.4 18.0 1.0
CB E:VAL103 4.4 18.0 1.0
C E:VAL103 4.4 14.6 1.0
N E:VAL103 4.5 17.9 1.0
CA E:VAL103 4.7 17.6 1.0
C11 E:0Z0256 4.8 55.1 1.0

Reference:

C.Mattos, D.A.Giammona, G.A.Petsko, D.Ringe. Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors. Biochemistry V. 34 3193 1995.
ISSN: ISSN 0006-2960
PubMed: 7880814
DOI: 10.1021/BI00010A008
Page generated: Wed Jul 31 11:12:36 2024

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