Fluorine in PDB 1bma: 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;

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

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

Calcium

(Ca)

1 atom

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 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 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 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

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