Fluorine in PDB 4g8o: Crystal Structure of A Novel Small Molecule Inactivator Bound to Plasminogen Activator Inhibitor-1

The structure of Crystal Structure of A Novel Small Molecule Inactivator Bound to Plasminogen Activator Inhibitor-1, PDB code: 4g8o was solved by J.A.Stuckey, D.A.Lawrence, S.-H.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.71
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	65.335, 75.317, 105.002, 91.32, 93.49, 115.65
R / Rfree (%)	23.9 / 26.8

The binding sites of Fluorine atom in the Crystal Structure of A Novel Small Molecule Inactivator Bound to Plasminogen Activator Inhibitor-1 (pdb code 4g8o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of A Novel Small Molecule Inactivator Bound to Plasminogen Activator Inhibitor-1, PDB code: 4g8o:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of A Novel Small Molecule Inactivator Bound to Plasminogen Activator Inhibitor-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of A Novel Small Molecule Inactivator Bound to Plasminogen Activator Inhibitor-1 within 5.0Å range: probe atom residue distance (Å) B Occ D:F403 b:85.2 occ:0.00 F3 D:96P403 0.0 85.2 0.0 C24 D:96P403 1.3 85.2 0.0 F1 D:96P403 2.1 85.2 0.0 F2 D:96P403 2.1 85.2 0.0 C23 D:96P403 2.4 85.2 0.0 C25 D:96P403 2.8 85.2 0.0 C22 D:96P403 3.6 85.2 0.0 C19 D:96P403 4.2 85.2 0.0 C21 D:96P403 4.7 85.2 0.0 C20 D:96P403 5.0 85.2 0.0

Fluorine binding site 2 out of 3 in the Crystal Structure of A Novel Small Molecule Inactivator Bound to Plasminogen Activator Inhibitor-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of A Novel Small Molecule Inactivator Bound to Plasminogen Activator Inhibitor-1 within 5.0Å range: probe atom residue distance (Å) B Occ D:F403 b:85.2 occ:0.00 F1 D:96P403 0.0 85.2 0.0 C24 D:96P403 1.3 85.2 0.0 F3 D:96P403 2.1 85.2 0.0 F2 D:96P403 2.1 85.2 0.0 C23 D:96P403 2.4 85.2 0.0 C22 D:96P403 2.8 85.2 0.0 C25 D:96P403 3.6 85.2 0.0 C21 D:96P403 4.2 85.2 0.0 C19 D:96P403 4.7 85.2 0.0 C20 D:96P403 5.0 85.2 0.0

Fluorine binding site 3 out of 3 in the Crystal Structure of A Novel Small Molecule Inactivator Bound to Plasminogen Activator Inhibitor-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of A Novel Small Molecule Inactivator Bound to Plasminogen Activator Inhibitor-1 within 5.0Å range: probe atom residue distance (Å) B Occ D:F403 b:85.2 occ:0.00 F2 D:96P403 0.0 85.2 0.0 C24 D:96P403 1.3 85.2 0.0 F1 D:96P403 2.1 85.2 0.0 F3 D:96P403 2.1 85.2 0.0 C23 D:96P403 2.4 85.2 0.0 C25 D:96P403 3.2 85.2 0.0 C22 D:96P403 3.3 85.2 0.0 C19 D:96P403 4.4 85.2 0.0 C21 D:96P403 4.5 85.2 0.0 C20 D:96P403 5.0 85.2 0.0

S.H.Li, A.A.Reinke, K.L.Sanders, C.D.Emal, J.C.Whisstock, J.A.Stuckey, D.A.Lawrence. Mechanistic Characterization and Crystal Structure of A Small Molecule Inactivator Bound to Plasminogen Activator Inhibitor-1. Proc.Natl.Acad.Sci.Usa V. 110 E4941 2013.
ISSN: ISSN 0027-8424
PubMed: 24297881
DOI: 10.1073/PNAS.1216499110