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Fluorine in PDB 2fog: Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol

Enzymatic activity of Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol

All present enzymatic activity of Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol:
3.4.21.36;

Protein crystallography data

The structure of Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol, PDB code: 2fog was solved by C.Mattos, C.R.Bellamacina, E.Peisach, A.Pereira, D.Vitkup, G.A.Petsko, D.Ringe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 500.00 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.600, 58.070, 75.460, 90.00, 90.00, 90.00
R / Rfree (%) 17.2 / 22

Other elements in 2fog:

The structure of Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol (pdb code 2fog). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol, PDB code: 2fog:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 2fog

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Fluorine binding site 1 out of 12 in the Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:38.1
occ:1.00
 F1 A:ETF1001 0.0 38.1 1.0
C1 A:ETF1001 1.3 38.6 1.0
F3 A:ETF1001 2.1 37.9 1.0
F2 A:ETF1001 2.1 39.5 1.0
C2 A:ETF1001 2.3 39.0 1.0
O A:ETF1001 2.7 41.4 1.0
C A:CYS199 3.1 9.4 1.0
CA A:CYS199 3.3 10.1 1.0
O A:CYS199 3.4 9.1 1.0
N A:CYS199 3.4 8.3 1.0
N A:GLN200 3.5 10.4 1.0
CG1 A:VAL224 3.5 10.7 1.0
CG2 A:VAL224 3.9 10.2 1.0
C A:GLY198 4.0 10.4 1.0
CA A:GLN200 4.1 11.1 1.0
O A:GLY198 4.3 8.6 1.0
CB A:VAL224 4.3 9.6 1.0
OG A:SER203 4.4 19.3 1.0
NE2 A:GLN200 4.5 20.9 1.0
CG2 A:THR221 4.6 10.8 1.0
N A:VAL224 4.6 10.2 1.0
C A:PHE223 4.8 10.6 1.0
CB A:CYS199 4.8 9.8 1.0
CD A:GLN200 4.8 19.5 1.0
CA A:GLY198 4.8 9.0 1.0
CA A:PHE223 4.9 10.7 1.0

Fluorine binding site 2 out of 12 in 2fog

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Fluorine binding site 2 out of 12 in the Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:39.5
occ:1.00
 F2 A:ETF1001 0.0 39.5 1.0
C1 A:ETF1001 1.3 38.6 1.0
F1 A:ETF1001 2.1 38.1 1.0
F3 A:ETF1001 2.2 37.9 1.0
C2 A:ETF1001 2.3 39.0 1.0
CG2 A:THR221 3.2 10.8 1.0
CA A:PHE223 3.4 10.7 1.0
N A:PHE223 3.5 11.2 1.0
O A:ETF1001 3.5 41.4 1.0
C A:SER222 3.6 10.5 1.0
C A:PHE223 3.7 10.6 1.0
O A:SER222 3.7 11.5 1.0
OG A:SER203 3.9 19.3 1.0
CG1 A:VAL224 3.9 10.7 1.0
O A:PHE223 4.0 9.9 1.0
N A:VAL224 4.1 10.2 1.0
N A:SER222 4.2 8.9 1.0
CA A:SER222 4.4 10.2 1.0
C A:THR221 4.5 9.8 1.0
CB A:THR221 4.5 8.3 1.0
CG2 A:THR236 4.6 11.2 1.0
CA A:SER203 4.8 9.4 1.0
CB A:VAL224 4.8 9.6 1.0
CG2 A:VAL224 4.8 10.2 1.0
N A:SER203 4.9 9.1 1.0
CB A:PHE223 4.9 11.6 1.0
O A:THR221 4.9 9.7 1.0
CB A:SER203 4.9 12.7 1.0
O A:CYS199 4.9 9.1 1.0
CA A:THR221 5.0 8.1 1.0
O A:HOH363 5.0 27.5 1.0
N A:CYS199 5.0 8.3 1.0
CA A:VAL224 5.0 11.2 1.0

Fluorine binding site 3 out of 12 in 2fog

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Fluorine binding site 3 out of 12 in the Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:37.9
occ:1.00
 F3 A:ETF1001 0.0 37.9 1.0
C1 A:ETF1001 1.3 38.6 1.0
F1 A:ETF1001 2.1 38.1 1.0
F2 A:ETF1001 2.2 39.5 1.0
C2 A:ETF1001 2.4 39.0 1.0
OG A:SER203 2.6 19.3 1.0
O A:ETF1001 2.8 41.4 1.0
N A:SER203 3.1 9.1 1.0
O A:CYS199 3.3 9.1 1.0
CA A:SER203 3.4 9.4 1.0
CB A:SER203 3.6 12.7 1.0
CG2 A:THR221 3.6 10.8 1.0
C A:CYS199 3.7 9.4 1.0
C A:ASP202 3.9 8.6 1.0
O A:ETF1003 4.0 58.2 1.0
N A:ASP202 4.1 9.2 1.0
N A:GLN200 4.2 10.4 1.0
C2 A:ETF1003 4.2 58.9 1.0
CB A:ASP202 4.2 7.7 1.0
CA A:GLN200 4.2 11.1 1.0
CA A:ASP202 4.3 8.9 1.0
N A:CYS199 4.4 8.3 1.0
N A:GLY201 4.5 10.0 1.0
CA A:CYS199 4.5 10.1 1.0
CB A:THR221 4.6 8.3 1.0
C A:GLN200 4.7 10.0 1.0
O A:ASP202 4.8 9.6 1.0
O A:SER222 4.8 11.5 1.0
C A:SER203 4.9 8.3 1.0

Fluorine binding site 4 out of 12 in 2fog

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Fluorine binding site 4 out of 12 in the Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1002

b:64.8
occ:1.00
 F1 A:ETF1002 0.0 64.8 1.0
C1 A:ETF1002 1.3 65.4 1.0
F3 A:ETF1002 2.2 65.4 1.0
F2 A:ETF1002 2.2 65.7 1.0
C2 A:ETF1002 2.3 65.2 1.0
O A:ETF1002 2.8 65.2 1.0
CD A:ARG226 3.9 23.8 1.0
CG A:ARG226 4.1 21.8 1.0
CZ3 A:TRP179 4.5 16.6 1.0

Fluorine binding site 5 out of 12 in 2fog

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Fluorine binding site 5 out of 12 in the Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1002

b:65.7
occ:1.00
 F2 A:ETF1002 0.0 65.7 1.0
C1 A:ETF1002 1.3 65.4 1.0
F3 A:ETF1002 2.2 65.4 1.0
F1 A:ETF1002 2.2 64.8 1.0
C2 A:ETF1002 2.4 65.2 1.0
O A:ETF1002 3.6 65.2 1.0
CG1 A:VAL103 4.7 22.3 1.0
CD A:ARG226 4.9 23.8 1.0

Fluorine binding site 6 out of 12 in 2fog

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Fluorine binding site 6 out of 12 in the Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1002

b:65.4
occ:1.00
 F3 A:ETF1002 0.0 65.4 1.0
C1 A:ETF1002 1.3 65.4 1.0
F2 A:ETF1002 2.2 65.7 1.0
F1 A:ETF1002 2.2 64.8 1.0
C2 A:ETF1002 2.4 65.2 1.0
O A:ETF1002 2.8 65.2 1.0
CG2 A:THR182 3.6 21.9 1.0
CE1 A:PHE223 4.2 12.2 1.0
CG1 A:VAL103 4.4 22.3 1.0
CB A:ALA104 4.4 17.2 1.0
CD1 A:PHE223 4.5 11.4 1.0
CZ3 A:TRP179 4.5 16.6 1.0
CZ A:PHE223 4.6 11.0 1.0
CB A:THR182 4.9 23.1 1.0

Fluorine binding site 7 out of 12 in 2fog

Go back to Fluorine Binding Sites List in 2fog
Fluorine binding site 7 out of 12 in the Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1003

b:60.7
occ:1.00
 F1 A:ETF1003 0.0 60.7 1.0
C1 A:ETF1003 1.4 60.4 1.0
F2 A:ETF1003 2.2 61.0 1.0
F3 A:ETF1003 2.2 61.4 1.0
C2 A:ETF1003 2.4 58.9 1.0
O A:ETF1003 2.9 58.2 1.0
CD2 A:HIS60 3.5 10.8 1.0
NE2 A:HIS60 3.6 14.2 1.0
SG A:CYS45 3.9 10.4 1.0
OG A:SER203 3.9 19.3 1.0
CB A:SER203 4.0 12.7 1.0
O A:THR44 4.3 10.9 1.0
SG A:CYS61 4.7 9.7 1.0
O A:ETF1008 4.7 69.5 1.0
O A:HOH406 4.8 26.9 1.0
OG1 A:THR44 4.8 12.4 1.0
CG A:HIS60 4.9 12.7 1.0
CE1 A:HIS60 4.9 14.4 1.0
O A:HIS60 4.9 11.6 1.0
CA A:CYS61 5.0 9.8 1.0

Fluorine binding site 8 out of 12 in 2fog

Go back to Fluorine Binding Sites List in 2fog
Fluorine binding site 8 out of 12 in the Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1003

b:61.0
occ:1.00
 F2 A:ETF1003 0.0 61.0 1.0
C1 A:ETF1003 1.3 60.4 1.0
F1 A:ETF1003 2.2 60.7 1.0
F3 A:ETF1003 2.2 61.4 1.0
C2 A:ETF1003 2.3 58.9 1.0
O A:ETF1003 3.6 58.2 1.0
O A:ETF1001 4.2 41.4 1.0
CG A:GLN200 4.4 16.4 1.0
OG A:SER203 4.6 19.3 1.0
NE2 A:HIS60 4.6 14.2 1.0
CD2 A:HIS60 4.6 10.8 1.0
CB A:GLN200 4.8 13.0 1.0
O A:ETF1008 5.0 69.5 1.0

Fluorine binding site 9 out of 12 in 2fog

Go back to Fluorine Binding Sites List in 2fog
Fluorine binding site 9 out of 12 in the Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1003

b:61.4
occ:1.00
 F3 A:ETF1003 0.0 61.4 1.0
C1 A:ETF1003 1.4 60.4 1.0
F1 A:ETF1003 2.2 60.7 1.0
F2 A:ETF1003 2.2 61.0 1.0
C2 A:ETF1003 2.4 58.9 1.0
O A:ETF1003 2.8 58.2 1.0
O A:ETF1008 2.9 69.5 1.0
C2 A:ETF1008 3.6 69.0 1.0
O A:THR44 3.7 10.9 1.0
F1 A:ETF1008 3.8 69.7 1.0
O A:HOH640 4.1 31.1 1.0
N A:GLY201 4.1 10.0 1.0
C1 A:ETF1008 4.3 69.2 1.0
OG1 A:THR44 4.3 12.4 1.0
CA A:GLY201 4.7 9.4 1.0
CB A:GLN200 4.7 13.0 1.0
C A:THR44 4.8 10.6 1.0
SG A:CYS45 4.8 10.4 1.0
C A:GLN200 4.9 10.0 1.0
CA A:GLN200 4.9 11.1 1.0
OG A:SER203 5.0 19.3 1.0

Fluorine binding site 10 out of 12 in 2fog

Go back to Fluorine Binding Sites List in 2fog
Fluorine binding site 10 out of 12 in the Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structure of Porcine Pancreatic Elastase in 40% Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1008

b:69.7
occ:1.00
 F1 A:ETF1008 0.0 69.7 1.0
C1 A:ETF1008 1.3 69.2 1.0
F2 A:ETF1008 2.2 69.5 1.0
F3 A:ETF1008 2.2 69.5 1.0
C2 A:ETF1008 2.4 69.0 1.0
O A:HOH640 2.9 31.1 1.0
O A:ETF1008 2.9 69.5 1.0
F3 A:ETF1003 3.8 61.4 1.0
O A:HOH847 4.6 50.8 1.0

Reference:

C.Mattos, C.R.Bellamacina, E.Peisach, A.Pereira, D.Vitkup, G.A.Petsko, D.Ringe. Multiple Solvent Crystal Structures: Probing Binding Sites, Plasticity and Hydration J.Mol.Biol. V. 357 1471 2006.
ISSN: ISSN 0022-2836
PubMed: 16488429
DOI: 10.1016/J.JMB.2006.01.039
Page generated: Wed Jul 31 14:14:25 2024

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