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Fluorine in PDB 2est: Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase

Enzymatic activity of Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase

All present enzymatic activity of Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase:
3.4.21.36;

Protein crystallography data

The structure of Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase, PDB code: 2est was solved by L.C.Sieker, D.L.Hughes, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) N/A / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.530, 57.470, 75.260, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase (pdb code 2est). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase, PDB code: 2est:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2est

Go back to Fluorine Binding Sites List in 2est
Fluorine binding site 1 out of 6 in the Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F1

b:12.4
occ:1.00
 F1 E:2Z51 0.0 12.4 1.0
C2 E:2Z51 1.3 12.1 1.0
F3 E:2Z51 1.9 12.2 1.0
F2 E:2Z51 2.0 10.2 1.0
C1 E:2Z51 2.2 12.4 1.0
O E:2Z51 2.7 13.4 1.0
C E:PHE215 3.1 9.5 1.0
N E:2Z51 3.2 13.3 1.0
CA E:PHE215 3.2 8.8 1.0
CG1 E:VAL216 3.2 8.1 1.0
N E:VAL216 3.4 9.4 1.0
CG2 E:VAL216 3.5 8.0 1.0
O E:PHE215 3.6 9.8 1.0
N E:PHE215 3.7 9.5 1.0
CB E:VAL216 3.7 9.4 1.0
O1 E:2Z51 3.7 13.7 1.0
O E:SER214 3.9 11.1 1.0
C E:SER214 3.9 10.0 1.0
CA E:VAL216 4.2 10.2 1.0
CG2 E:THR213 4.2 7.2 1.0
C E:2Z51 4.2 14.4 1.0
CA E:2Z51 4.3 14.0 1.0
OG E:SER195 4.5 10.5 1.0
CB E:PHE215 4.6 7.3 1.0
O E:CYS191 4.7 11.3 1.0
C E:CYS191 4.8 11.5 1.0
CG2 E:THR226 4.9 7.0 1.0
N E:CYS191 4.9 13.3 1.0
N E:SER214 5.0 9.0 1.0

Fluorine binding site 2 out of 6 in 2est

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Fluorine binding site 2 out of 6 in the Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F1

b:10.2
occ:1.00
 F2 E:2Z51 0.0 10.2 1.0
C2 E:2Z51 1.3 12.1 1.0
F1 E:2Z51 2.0 12.4 1.0
F3 E:2Z51 2.2 12.2 1.0
C1 E:2Z51 2.4 12.4 1.0
O E:SER214 2.9 11.1 1.0
C E:SER214 3.0 10.0 1.0
N E:2Z51 3.0 13.3 1.0
OG E:SER195 3.3 10.5 1.0
CG2 E:THR213 3.4 7.2 1.0
N E:PHE215 3.4 9.5 1.0
O E:2Z51 3.5 13.4 1.0
CA E:SER195 3.5 9.4 1.0
CA E:PHE215 3.6 8.8 1.0
N E:SER214 3.6 9.0 1.0
C E:THR213 3.7 9.0 1.0
CA E:SER214 3.7 9.7 1.0
O E:THR213 3.8 9.4 1.0
CB E:SER195 3.8 10.9 1.0
N E:SER195 4.0 8.9 1.0
CB E:THR213 4.0 6.9 1.0
C E:PHE215 4.2 9.5 1.0
CA E:2Z51 4.4 14.0 1.0
CA E:THR213 4.4 7.5 1.0
CE1 E:HIS57 4.4 13.6 1.0
O E:PHE215 4.5 9.8 1.0
NE2 E:HIS57 4.6 13.7 1.0
O1 E:2Z51 4.7 13.7 1.0
C E:SER195 4.8 9.6 1.0
CB E:PHE215 4.9 7.3 1.0
N E:VAL216 4.9 9.4 1.0
C E:ASP194 4.9 9.2 1.0
CB E:2Z51 4.9 14.6 1.0

Fluorine binding site 3 out of 6 in 2est

Go back to Fluorine Binding Sites List in 2est
Fluorine binding site 3 out of 6 in the Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F1

b:12.2
occ:1.00
 F3 E:2Z51 0.0 12.2 1.0
C2 E:2Z51 1.3 12.1 1.0
F1 E:2Z51 1.9 12.4 1.0
F2 E:2Z51 2.2 10.2 1.0
C1 E:2Z51 2.2 12.4 1.0
O E:2Z51 2.5 13.4 1.0
O E:CYS191 3.1 11.3 1.0
OG E:SER195 3.3 10.5 1.0
N E:2Z51 3.4 13.3 1.0
C E:CYS191 3.5 11.5 1.0
N E:SER195 3.6 8.9 1.0
N E:GLN192 3.9 10.3 1.0
CA E:SER195 3.9 9.4 1.0
CA E:GLN192 4.0 9.8 1.0
CB E:SER195 4.1 10.9 1.0
CA E:CYS191 4.2 13.1 1.0
CG2 E:THR213 4.2 7.2 1.0
N E:CYS191 4.2 13.3 1.0
C E:ASP194 4.5 9.2 1.0
CB E:ASP194 4.5 5.5 1.0
CG1 E:VAL216 4.5 8.1 1.0
CG2 E:VAL216 4.6 8.0 1.0
N E:ASP194 4.6 8.2 1.0
CA E:2Z51 4.7 14.0 1.0
N E:GLY193 4.7 8.8 1.0
O E:SER214 4.8 11.1 1.0
C E:GLY190 4.8 13.5 1.0
CA E:ASP194 4.8 8.0 1.0
C E:GLN192 4.8 9.4 1.0
CA E:PHE215 4.9 8.8 1.0
O1 E:2Z51 4.9 13.7 1.0

Fluorine binding site 4 out of 6 in 2est

Go back to Fluorine Binding Sites List in 2est
Fluorine binding site 4 out of 6 in the Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F1

b:11.7
occ:1.00
 F11 E:2Z51 0.0 11.7 1.0
C7 E:2Z51 1.3 13.9 1.0
F21 E:2Z51 1.9 12.0 1.0
F31 E:2Z51 2.2 13.6 1.0
C4 E:2Z51 2.4 15.5 1.0
C31 E:2Z51 2.7 17.8 1.0
C5 E:2Z51 3.7 15.9 1.0
C21 E:2Z51 4.1 17.9 1.0
CB E:ALA99A 4.4 15.2 1.0
C6 E:2Z51 4.8 16.9 1.0
N E:ALA99A 4.9 15.1 1.0

Fluorine binding site 5 out of 6 in 2est

Go back to Fluorine Binding Sites List in 2est
Fluorine binding site 5 out of 6 in the Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F1

b:12.0
occ:1.00
 F21 E:2Z51 0.0 12.0 1.0
C7 E:2Z51 1.3 13.9 1.0
F11 E:2Z51 1.9 11.7 1.0
F31 E:2Z51 2.0 13.6 1.0
C4 E:2Z51 2.4 15.5 1.0
C5 E:2Z51 3.3 15.9 1.0
C31 E:2Z51 3.4 17.8 1.0
CG2 E:THR175 3.9 11.0 1.0
C6 E:2Z51 4.6 16.9 1.0
C21 E:2Z51 4.7 17.9 1.0
OG1 E:THR175 4.8 8.5 1.0
CB E:ALA99A 5.0 15.2 1.0
CB E:THR175 5.0 11.2 1.0

Fluorine binding site 6 out of 6 in 2est

Go back to Fluorine Binding Sites List in 2est
Fluorine binding site 6 out of 6 in the Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F1

b:13.6
occ:1.00
 F31 E:2Z51 0.0 13.6 1.0
C7 E:2Z51 1.3 13.9 1.0
F21 E:2Z51 2.0 12.0 1.0
F11 E:2Z51 2.2 11.7 1.0
C4 E:2Z51 2.2 15.5 1.0
C5 E:2Z51 2.9 15.9 1.0
CG2 E:THR175 3.1 11.0 1.0
C31 E:2Z51 3.4 17.8 1.0
CB E:ALA99A 3.5 15.2 1.0
CA E:ALA99A 4.1 13.7 1.0
C6 E:2Z51 4.2 16.9 1.0
N E:ALA99A 4.2 15.1 1.0
CB E:THR175 4.5 11.2 1.0
C21 E:2Z51 4.6 17.9 1.0
CE2 E:PHE215 4.7 5.1 1.0
CG2 E:VAL99 4.8 18.7 1.0
CZ E:PHE215 4.8 3.6 1.0
OG1 E:THR175 4.9 8.5 1.0
C11 E:2Z51 5.0 16.6 1.0

Reference:

D.L.Hughes, L.C.Sieker, J.Bieth, J.L.Dimicoli. Crystallographic Study of the Binding of A Trifluoroacetyl Dipeptide Anilide Inhibitor with Elastase. J.Mol.Biol. V. 162 645 1982.
ISSN: ISSN 0022-2836
PubMed: 6926029
DOI: 10.1016/0022-2836(82)90393-X
Page generated: Wed Jul 31 14:06:47 2024

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