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Fluorine in PDB 1bma: Benzyl Methyl Aminimide Inhibitor Complexed to Porcine Pancreatic Elastase

Enzymatic activity of Benzyl Methyl Aminimide Inhibitor Complexed to Porcine Pancreatic Elastase

All present enzymatic activity of Benzyl Methyl Aminimide Inhibitor Complexed to Porcine Pancreatic Elastase:
3.4.21.36;

Protein crystallography data

The structure of Benzyl Methyl Aminimide Inhibitor Complexed to Porcine Pancreatic Elastase, PDB code: 1bma was solved by E.Peisach, D.Casebier, S.L.Gallion, P.Furth, G.A.Petsko, J.C.Hogan Jr., D.Ringe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.160, 57.680, 75.520, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / n/a

Other elements in 1bma:

The structure of Benzyl Methyl Aminimide Inhibitor Complexed to Porcine Pancreatic Elastase also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Benzyl Methyl Aminimide Inhibitor Complexed to Porcine Pancreatic Elastase (pdb code 1bma). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Benzyl Methyl Aminimide Inhibitor Complexed to Porcine Pancreatic Elastase, PDB code: 1bma:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 1bma

Go back to Fluorine Binding Sites List in 1bma
Fluorine binding site 1 out of 3 in the Benzyl Methyl Aminimide Inhibitor Complexed to Porcine Pancreatic Elastase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Benzyl Methyl Aminimide Inhibitor Complexed to Porcine Pancreatic Elastase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F256

b:30.4
occ:1.00
F1 A:0QH256 0.0 30.4 1.0
C2 A:0QH256 1.3 29.8 1.0
F2 A:0QH256 2.1 27.9 1.0
F3 A:0QH256 2.1 30.7 1.0
C1 A:0QH256 2.5 31.6 1.0
N A:0QH256 2.8 32.7 1.0
OG A:SER203 3.1 16.7 1.0
O A:SER222 3.1 11.9 1.0
C A:SER222 3.2 9.4 1.0
CG2 A:THR221 3.4 5.8 1.0
O A:0QH256 3.6 31.5 1.0
N A:PHE223 3.6 8.3 1.0
CA A:SER203 3.7 11.3 1.0
N A:SER222 3.8 8.7 1.0
CA A:PHE223 3.8 9.1 1.0
CA A:SER222 3.9 9.6 1.0
C A:THR221 3.9 8.0 1.0
CB A:SER203 3.9 13.9 1.0
N A:SER203 4.0 12.0 1.0
O A:THR221 4.1 8.4 1.0
CA A:0QH256 4.2 35.1 1.0
CB A:THR221 4.3 9.1 1.0
CE1 A:HIS60 4.4 12.8 1.0
C A:PHE223 4.4 10.3 1.0
O1 A:0QH256 4.7 36.1 1.0
CB A:0QH256 4.7 34.4 1.0
NE2 A:HIS60 4.7 13.9 1.0
CA A:THR221 4.7 7.3 1.0
C A:0QH256 4.8 37.5 1.0
N A:VAL224 4.8 7.7 1.0
C A:ASP202 4.9 9.5 1.0
O A:PHE223 4.9 9.6 1.0
O A:CYS199 4.9 10.6 1.0

Fluorine binding site 2 out of 3 in 1bma

Go back to Fluorine Binding Sites List in 1bma
Fluorine binding site 2 out of 3 in the Benzyl Methyl Aminimide Inhibitor Complexed to Porcine Pancreatic Elastase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Benzyl Methyl Aminimide Inhibitor Complexed to Porcine Pancreatic Elastase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F256

b:27.9
occ:1.00
F2 A:0QH256 0.0 27.9 1.0
C2 A:0QH256 1.3 29.8 1.0
F1 A:0QH256 2.1 30.4 1.0
F3 A:0QH256 2.1 30.7 1.0
C1 A:0QH256 2.4 31.6 1.0
O A:CYS199 2.9 10.6 1.0
O A:0QH256 3.0 31.5 1.0
OG A:SER203 3.1 16.7 1.0
N A:SER203 3.1 12.0 1.0
N A:0QH256 3.5 32.7 1.0
C A:CYS199 3.5 8.8 1.0
CA A:SER203 3.6 11.3 1.0
CB A:SER203 3.9 13.9 1.0
C A:ASP202 3.9 9.5 1.0
N A:GLN200 4.0 10.4 1.0
CA A:GLN200 4.0 9.1 1.0
N A:ASP202 4.0 7.5 1.0
CG2 A:THR221 4.0 5.8 1.0
CB A:ASP202 4.1 6.1 1.0
O A:HOH395 4.2 22.0 1.0
CA A:ASP202 4.2 6.6 1.0
N A:CYS199 4.2 8.2 1.0
N A:GLY201 4.3 5.8 1.0
CA A:CYS199 4.4 8.7 1.0
C A:GLN200 4.4 9.3 1.0
O A:ASP202 4.8 6.9 1.0
CA A:0QH256 4.8 35.1 1.0
CB A:THR221 4.9 9.1 1.0

Fluorine binding site 3 out of 3 in 1bma

Go back to Fluorine Binding Sites List in 1bma
Fluorine binding site 3 out of 3 in the Benzyl Methyl Aminimide Inhibitor Complexed to Porcine Pancreatic Elastase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Benzyl Methyl Aminimide Inhibitor Complexed to Porcine Pancreatic Elastase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F256

b:30.7
occ:1.00
F3 A:0QH256 0.0 30.7 1.0
C2 A:0QH256 1.3 29.8 1.0
F2 A:0QH256 2.1 27.9 1.0
F1 A:0QH256 2.1 30.4 1.0
C1 A:0QH256 2.4 31.6 1.0
O A:0QH256 2.9 31.5 1.0
N A:0QH256 3.4 32.7 1.0
CG1 A:VAL224 3.4 8.8 1.0
CG2 A:VAL224 3.6 10.8 1.0
N A:VAL224 3.9 7.7 1.0
C A:PHE223 3.9 10.3 1.0
O A:CYS199 4.0 10.6 1.0
CA A:PHE223 4.0 9.1 1.0
C A:CYS199 4.0 8.8 1.0
CB A:VAL224 4.0 8.3 1.0
O1 A:0QH256 4.1 36.1 1.0
CG2 A:THR221 4.1 5.8 1.0
N A:CYS199 4.2 8.2 1.0
CA A:CYS199 4.3 8.7 1.0
N A:PHE223 4.3 8.3 1.0
O A:PHE223 4.4 9.6 1.0
C A:GLY198 4.5 7.8 1.0
CA A:0QH256 4.5 35.1 1.0
C A:0QH256 4.5 37.5 1.0
N A:GLN200 4.5 10.4 1.0
OG A:SER203 4.6 16.7 1.0
CA A:VAL224 4.6 8.1 1.0
O A:SER222 4.6 11.9 1.0
C A:SER222 4.6 9.4 1.0
O A:GLY198 4.8 11.0 1.0
CA A:GLN200 5.0 9.1 1.0
CG2 A:THR236 5.0 2.9 1.0

Reference:

E.Peisach, D.Casebier, S.L.Gallion, P.Furth, G.A.Petsko, J.C.Hogan Jr., D.Ringe. Interaction of A Peptidomimetic Aminimide Inhibitor with Elastase. Science V. 269 66 1995.
ISSN: ISSN 0036-8075
PubMed: 7604279
Page generated: Sun Dec 13 11:28:20 2020

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