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Fluorine in PDB 1ele: 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: 1ele 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 (°) 52.400, 57.600, 75.300, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / n/a

Other elements in 1ele:

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 1ele). 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: 1ele:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 1ele

Go back to Fluorine Binding Sites List in 1ele
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:46.9
occ:1.00
F1 E:0QN256 0.0 46.9 1.0
C2 E:0QN256 1.4 47.2 1.0
F2 E:0QN256 2.1 49.0 1.0
F3 E:0QN256 2.2 47.5 1.0
C1 E:0QN256 2.5 48.0 1.0
OG E:SER203 2.8 16.2 1.0
N E:0QN256 2.8 48.0 1.0
O E:SER222 3.1 8.6 1.0
C E:SER222 3.2 7.9 1.0
CG2 E:THR221 3.3 2.0 1.0
N E:PHE223 3.5 6.1 1.0
O E:0QN256 3.6 47.5 1.0
CA E:PHE223 3.7 7.5 1.0
CA E:SER203 3.7 6.0 1.0
N E:SER222 3.7 5.1 1.0
CB E:SER203 3.7 9.6 1.0
CA E:SER222 3.8 7.9 1.0
C E:THR221 4.0 4.8 1.0
N E:SER203 4.0 11.5 1.0
CA E:0QN256 4.2 46.4 1.0
O E:THR221 4.2 2.0 1.0
CB E:THR221 4.2 2.0 1.0
C E:PHE223 4.3 8.7 1.0
CE1 E:HIS60 4.4 17.7 1.0
O E:HOH300 4.7 25.4 1.0
CA E:THR221 4.7 3.6 1.0
N E:VAL224 4.7 9.5 1.0
CB E:0QN256 4.7 45.1 1.0
NE2 E:HIS60 4.8 16.7 1.0
O1 E:0QN256 4.8 42.9 1.0
O E:PHE223 4.8 6.8 1.0
C E:ASP202 4.9 8.2 1.0
CB E:PHE223 5.0 8.5 1.0
C E:0QN256 5.0 45.9 1.0

Fluorine binding site 2 out of 6 in 1ele

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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:49.0
occ:1.00
F2 E:0QN256 0.0 49.0 1.0
C2 E:0QN256 1.3 47.2 1.0
F1 E:0QN256 2.1 46.9 1.0
F3 E:0QN256 2.1 47.5 1.0
C1 E:0QN256 2.4 48.0 1.0
OG E:SER203 2.9 16.2 1.0
O E:CYS199 2.9 2.0 1.0
O E:0QN256 3.0 47.5 1.0
N E:SER203 3.2 11.5 1.0
C E:CYS199 3.4 4.1 1.0
N E:0QN256 3.5 48.0 1.0
CA E:SER203 3.7 6.0 1.0
N E:GLN200 3.8 6.4 1.0
O E:HOH300 3.8 25.4 1.0
CA E:GLN200 3.9 8.2 1.0
CB E:SER203 3.9 9.6 1.0
CG2 E:THR221 3.9 2.0 1.0
C E:ASP202 4.0 8.2 1.0
N E:ASP202 4.1 4.5 1.0
CB E:ASP202 4.2 2.2 1.0
N E:CYS199 4.2 3.8 1.0
CA E:CYS199 4.2 4.2 1.0
CA E:ASP202 4.3 6.4 1.0
N E:GLY201 4.3 4.2 1.0
C E:GLN200 4.4 6.3 1.0
CA E:0QN256 4.7 46.4 1.0
C E:GLY198 4.9 3.0 1.0
CB E:THR221 4.9 2.0 1.0
O E:ASP202 4.9 9.7 1.0

Fluorine binding site 3 out of 6 in 1ele

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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:47.5
occ:1.00
F3 E:0QN256 0.0 47.5 1.0
C2 E:0QN256 1.3 47.2 1.0
F2 E:0QN256 2.1 49.0 1.0
F1 E:0QN256 2.2 46.9 1.0
C1 E:0QN256 2.4 48.0 1.0
O E:0QN256 2.9 47.5 1.0
CG1 E:VAL224 3.3 8.8 1.0
N E:0QN256 3.4 48.0 1.0
CG2 E:VAL224 3.6 12.5 1.0
N E:VAL224 3.7 9.5 1.0
C E:PHE223 3.7 8.7 1.0
CA E:PHE223 3.9 7.5 1.0
CG2 E:THR221 3.9 2.0 1.0
CB E:VAL224 3.9 10.7 1.0
C E:CYS199 4.1 4.1 1.0
O E:CYS199 4.2 2.0 1.0
N E:PHE223 4.2 6.1 1.0
O E:PHE223 4.2 6.8 1.0
N E:CYS199 4.2 3.8 1.0
CA E:CYS199 4.2 4.2 1.0
CA E:VAL224 4.4 11.2 1.0
OG E:SER203 4.4 16.2 1.0
C E:GLY198 4.4 3.0 1.0
O1 E:0QN256 4.5 42.9 1.0
C E:SER222 4.5 7.9 1.0
O E:GLY198 4.6 6.1 1.0
CG2 E:THR236 4.6 2.1 1.0
N E:GLN200 4.6 6.4 1.0
CA E:0QN256 4.7 46.4 1.0
O E:SER222 4.7 8.6 1.0
C E:0QN256 4.9 45.9 1.0

Fluorine binding site 4 out of 6 in 1ele

Go back to Fluorine Binding Sites List in 1ele
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:47.6
occ:1.00
F11 E:0QN256 0.0 47.6 1.0
C7 E:0QN256 1.4 48.7 1.0
F21 E:0QN256 2.2 50.4 1.0
F31 E:0QN256 2.2 49.1 1.0
C4 E:0QN256 2.6 47.7 1.0
C5 E:0QN256 3.0 46.8 1.0
NH2 E:ARG226 3.4 29.9 0.6
C31 E:0QN256 3.8 46.5 1.0
CZ E:ARG226 4.3 29.4 0.6
C6 E:0QN256 4.3 47.3 1.0
CB E:ALA104 4.6 8.3 1.0
CG2 E:VAL103 4.7 18.8 1.0
NE E:ARG226 4.7 30.8 0.6
C21 E:0QN256 4.9 48.0 1.0
N E:ALA104 5.0 7.9 1.0

Fluorine binding site 5 out of 6 in 1ele

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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:50.4
occ:1.00
F21 E:0QN256 0.0 50.4 1.0
C7 E:0QN256 1.3 48.7 1.0
F31 E:0QN256 2.1 49.1 1.0
F11 E:0QN256 2.2 47.6 1.0
C4 E:0QN256 2.4 47.7 1.0
C31 E:0QN256 2.9 46.5 1.0
CB E:ALA104 3.3 8.3 1.0
C5 E:0QN256 3.5 46.8 1.0
N E:ALA104 3.9 7.9 1.0
CG2 E:THR182 3.9 17.1 1.0
CG2 E:VAL103 4.0 18.8 1.0
CA E:ALA104 4.0 9.0 1.0
C21 E:0QN256 4.2 48.0 1.0
C6 E:0QN256 4.6 47.3 1.0
CE2 E:PHE223 4.7 9.0 1.0
C E:VAL103 4.9 14.3 1.0
CZ E:PHE223 4.9 5.4 1.0
C11 E:0QN256 4.9 48.5 1.0
CB E:VAL103 4.9 19.4 1.0

Fluorine binding site 6 out of 6 in 1ele

Go back to Fluorine Binding Sites List in 1ele
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:49.1
occ:1.00
F31 E:0QN256 0.0 49.1 1.0
C7 E:0QN256 1.3 48.7 1.0
F21 E:0QN256 2.1 50.4 1.0
F11 E:0QN256 2.2 47.6 1.0
C4 E:0QN256 2.4 47.7 1.0
C31 E:0QN256 3.0 46.5 1.0
C5 E:0QN256 3.5 46.8 1.0
NH2 E:ARG226 3.5 29.9 0.6
CZ E:ARG226 3.8 29.4 0.6
CG2 E:THR182 4.0 17.1 1.0
NH1 E:ARG226 4.2 27.7 0.6
C21 E:0QN256 4.3 48.0 1.0
NE E:ARG226 4.3 30.8 0.6
OG1 E:THR182 4.6 12.6 1.0
C6 E:0QN256 4.7 47.3 1.0
CB E:ALA104 4.7 8.3 1.0
CB E:THR182 5.0 17.3 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: Sun Dec 13 11:29:19 2020

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