Fluorine in PDB 1ela: Analogous Inhibitors of Elastase Do Not Always Bind Analogously

All present enzymatic activity of Analogous Inhibitors of Elastase Do Not Always Bind Analogously:
3.4.21.36;

The structure of Analogous Inhibitors of Elastase Do Not Always Bind Analogously, PDB code: 1ela was solved by C.Mattos, B.Rasmussen, X.Ding, 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 (°)	52.370, 57.710, 75.430, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / n/a

The structure of Analogous Inhibitors of Elastase Do Not Always Bind Analogously also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Fluorine atom in the Analogous Inhibitors of Elastase Do Not Always Bind Analogously (pdb code 1ela). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Analogous Inhibitors of Elastase Do Not Always Bind Analogously, PDB code: 1ela:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Analogous Inhibitors of Elastase Do Not Always Bind Analogously


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Analogous Inhibitors of Elastase Do Not Always Bind Analogously within 5.0Å range: probe atom residue distance (Å) B Occ A:F256 b:43.2 occ:1.00 F1 A:0Z1256 0.0 43.2 1.0 C2 A:0Z1256 1.3 43.9 1.0 F2 A:0Z1256 2.1 44.2 1.0 F3 A:0Z1256 2.1 44.1 1.0 C1 A:0Z1256 2.4 43.9 1.0 O A:0Z1256 2.9 42.6 1.0 CG1 A:VAL224 3.3 8.2 1.0 N A:0Z1256 3.5 44.7 1.0 O A:CYS199 3.5 8.4 1.0 C A:CYS199 3.5 7.3 1.0 CG2 A:VAL224 3.6 9.0 1.0 N A:CYS199 3.7 8.2 1.0 CA A:CYS199 3.8 8.4 1.0 CB A:VAL224 4.0 9.5 1.0 N A:GLN200 4.1 9.4 1.0 C A:GLY198 4.1 5.4 1.0 N A:VAL224 4.1 5.6 1.0 CG2 A:THR221 4.2 4.7 1.0 C A:PHE223 4.2 8.0 1.0 O A:GLY198 4.4 7.0 1.0 CA A:PHE223 4.4 7.3 1.0 OG A:SER203 4.5 12.9 1.0 O1 A:0Z1256 4.5 41.2 1.0 CA A:GLN200 4.6 9.8 1.0 CA A:VAL224 4.7 8.4 1.0 O A:PHE223 4.7 9.5 1.0 CA A:0Z1256 4.7 45.5 1.0 CA A:GLY198 4.8 7.2 1.0 NE2 A:GLN200 4.8 20.1 1.0 C A:0Z1256 4.8 45.2 1.0 N A:PHE223 4.8 7.0 1.0 CG2 A:THR236 5.0 7.1 1.0

Fluorine binding site 2 out of 3 in the Analogous Inhibitors of Elastase Do Not Always Bind Analogously


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Analogous Inhibitors of Elastase Do Not Always Bind Analogously within 5.0Å range: probe atom residue distance (Å) B Occ A:F256 b:44.2 occ:1.00 F2 A:0Z1256 0.0 44.2 1.0 C2 A:0Z1256 1.3 43.9 1.0 F1 A:0Z1256 2.1 43.2 1.0 F3 A:0Z1256 2.1 44.1 1.0 C1 A:0Z1256 2.5 43.9 1.0 N A:0Z1256 2.8 44.7 1.0 OG A:SER203 3.0 12.9 1.0 O A:SER222 3.3 10.3 1.0 CG2 A:THR221 3.3 4.7 1.0 C A:SER222 3.4 8.1 1.0 N A:PHE223 3.5 7.0 1.0 O A:0Z1256 3.6 42.6 1.0 CA A:PHE223 3.6 7.3 1.0 N A:SER222 4.0 5.6 1.0 CA A:SER203 4.0 8.8 1.0 CB A:SER203 4.0 9.8 1.0 C A:PHE223 4.1 8.0 1.0 CA A:SER222 4.1 7.2 1.0 N A:SER203 4.2 8.0 1.0 C A:THR221 4.2 2.7 1.0 CA A:0Z1256 4.2 45.5 1.0 CB A:THR221 4.4 6.0 1.0 N A:VAL224 4.5 5.6 1.0 O A:THR221 4.5 5.3 1.0 O A:PHE223 4.5 9.5 1.0 O1 A:0Z1256 4.6 41.2 1.0 CB A:0Z1256 4.7 46.0 1.0 O A:CYS199 4.8 8.4 1.0 CE1 A:HIS60 4.8 8.5 1.0 CG1 A:VAL224 4.8 8.2 1.0 C A:0Z1256 4.8 45.2 1.0 OXT A:ACY300 4.9 19.8 1.0 CA A:THR221 4.9 3.8 1.0 CB A:PHE223 5.0 7.5 1.0

Fluorine binding site 3 out of 3 in the Analogous Inhibitors of Elastase Do Not Always Bind Analogously


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Analogous Inhibitors of Elastase Do Not Always Bind Analogously within 5.0Å range: probe atom residue distance (Å) B Occ A:F256 b:44.1 occ:1.00 F3 A:0Z1256 0.0 44.1 1.0 C2 A:0Z1256 1.3 43.9 1.0 F1 A:0Z1256 2.1 43.2 1.0 F2 A:0Z1256 2.1 44.2 1.0 C1 A:0Z1256 2.4 43.9 1.0 OG A:SER203 2.9 12.9 1.0 O A:CYS199 2.9 8.4 1.0 O A:0Z1256 3.1 42.6 1.0 N A:SER203 3.1 8.0 1.0 N A:0Z1256 3.4 44.7 1.0 C A:CYS199 3.4 7.3 1.0 OXT A:ACY300 3.5 19.8 1.0 CA A:SER203 3.7 8.8 1.0 CB A:SER203 3.7 9.8 1.0 CA A:GLN200 3.7 9.8 1.0 N A:GLN200 3.8 9.4 1.0 N A:ASP202 3.9 7.9 1.0 C A:ASP202 4.0 7.5 1.0 N A:GLY201 4.0 7.5 1.0 CG2 A:THR221 4.1 4.7 1.0 CB A:ASP202 4.1 5.3 1.0 CA A:ASP202 4.2 6.9 1.0 C A:GLN200 4.3 9.8 1.0 N A:CYS199 4.3 8.2 1.0 CA A:CYS199 4.4 8.4 1.0 C A:ACY300 4.6 23.4 1.0 CA A:0Z1256 4.7 45.5 1.0 C A:GLY201 4.9 6.2 1.0 O A:ASP202 4.9 7.7 1.0 CB A:GLN200 5.0 13.4 1.0

C.Mattos, B.Rasmussen, X.Ding, G.A.Petsko, D.Ringe. Analogous Inhibitors of Elastase Do Not Always Bind Analogously. Nat.Struct.Biol. V. 1 55 1994.
ISSN: ISSN 1072-8368
PubMed: 7656008
DOI: 10.1038/NSB0194-55