Fluorine in PDB 1mmj: Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor, FR136706

All present enzymatic activity of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor, FR136706:
3.4.21.36;

The structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor, FR136706, PDB code: 1mmj was solved by T.Kinoshita, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.290, 58.310, 75.520, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 24.1

The structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor, FR136706 also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Fluorine atom in the Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor, FR136706 (pdb code 1mmj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor, FR136706, PDB code: 1mmj:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor, FR136706


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor, FR136706 within 5.0Å range: probe atom residue distance (Å) B Occ N:F241 b:14.9 occ:1.00 F34 N:FR1241 0.0 14.9 1.0 C33 N:FR1241 1.2 16.5 1.0 F35 N:FR1241 2.0 14.8 1.0 F36 N:FR1241 2.0 16.3 1.0 C31 N:FR1241 2.3 17.2 1.0 O32 N:FR1241 2.6 17.1 1.0 C27 N:FR1241 2.8 18.3 1.0 O25 N:FR1241 2.8 26.6 1.0 CB N:GLN185 3.3 16.8 1.0 O N:HOH1494 3.4 13.3 1.0 OG N:SER188 3.6 15.0 1.0 CA N:GLN185 3.6 14.3 1.0 N N:GLY186 3.6 13.8 1.0 N26 N:FR1241 3.6 21.2 1.0 C24 N:FR1241 3.6 23.2 1.0 C N:GLN185 4.1 13.9 1.0 C28 N:FR1241 4.1 17.4 1.0 O N:HOH1327 4.2 17.4 1.0 CB N:SER188 4.4 12.4 1.0 NE2 N:HIS45 4.5 13.1 1.0 OE1 N:GLN185 4.6 23.7 1.0 CG N:GLN185 4.6 21.4 1.0 C29 N:FR1241 4.8 16.5 1.0 CA N:GLY186 4.8 12.0 1.0 N N:GLN185 4.9 12.6 1.0 CD N:GLN185 4.9 21.3 1.0

Fluorine binding site 2 out of 3 in the Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor, FR136706


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor, FR136706 within 5.0Å range: probe atom residue distance (Å) B Occ N:F241 b:14.8 occ:1.00 F35 N:FR1241 0.0 14.8 1.0 C33 N:FR1241 1.3 16.5 1.0 F36 N:FR1241 2.0 16.3 1.0 F34 N:FR1241 2.0 14.9 1.0 C31 N:FR1241 2.5 17.2 1.0 O32 N:FR1241 2.8 17.1 1.0 O N:HOH1494 3.0 13.3 1.0 OG N:SER188 3.2 15.0 1.0 CB N:SER188 3.4 12.4 1.0 SG N:CYS30 3.7 12.9 1.0 NE2 N:HIS45 3.7 13.1 1.0 C27 N:FR1241 3.8 18.3 1.0 O N:THR29 3.9 14.8 1.0 N N:GLY186 4.0 13.8 1.0 O25 N:FR1241 4.1 26.6 1.0 CD2 N:HIS45 4.2 10.4 1.0 N26 N:FR1241 4.4 21.2 1.0 C24 N:FR1241 4.5 23.2 1.0 SG N:CYS46 4.6 14.1 1.0 CA N:SER188 4.6 11.0 1.0 CA N:GLY186 4.7 12.0 1.0 N N:SER188 4.7 9.4 1.0 CE1 N:HIS45 4.9 11.8 1.0 NH1 N:ARG49 5.0 21.3 1.0 CB N:GLN185 5.0 16.8 1.0

Fluorine binding site 3 out of 3 in the Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor, FR136706


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor, FR136706 within 5.0Å range: probe atom residue distance (Å) B Occ N:F241 b:16.3 occ:1.00 F36 N:FR1241 0.0 16.3 1.0 C33 N:FR1241 1.3 16.5 1.0 F35 N:FR1241 2.0 14.8 1.0 F34 N:FR1241 2.0 14.9 1.0 O25 N:FR1241 2.3 26.6 1.0 C31 N:FR1241 2.4 17.2 1.0 NE2 N:HIS45 2.7 13.1 1.0 C24 N:FR1241 2.8 23.2 1.0 N26 N:FR1241 3.0 21.2 1.0 C27 N:FR1241 3.0 18.3 1.0 OG N:SER188 3.1 15.0 1.0 CD2 N:HIS45 3.3 10.4 1.0 O32 N:FR1241 3.5 17.1 1.0 C21 N:FR1241 3.6 24.3 1.0 CE1 N:HIS45 3.8 11.8 1.0 CB N:SER188 3.8 12.4 1.0 C20 N:FR1241 3.9 22.6 1.0 O N:HOH1327 4.3 17.4 1.0 O N:HOH1494 4.5 13.3 1.0 CG N:HIS45 4.6 12.1 1.0 C28 N:FR1241 4.6 17.4 1.0 ND1 N:HIS45 4.8 13.3 1.0

T.Kinoshita, I.Nakanishi, A.Sato, T.Tada. True Interaction Mode of Porcine Pancreatic Elastase with FR136706, A Potent Peptidyl Inhibitor Bioorg.Med.Chem.Lett. V. 13 21 2003.
ISSN: ISSN 0960-894X
PubMed: 12467609
DOI: 10.1016/S0960-894X(02)00852-1