Chlorine in PDB 7aqf: Crystal Structure of Small Molecule Inhibitor TM5484 Bound to Stabilized Active Plasminogen Activator Inhibitor-1 (Pai-1-Stab)

The structure of Crystal Structure of Small Molecule Inhibitor TM5484 Bound to Stabilized Active Plasminogen Activator Inhibitor-1 (Pai-1-Stab), PDB code: 7aqf was solved by M.Sillen, S.V.Strelkov, P.J.Declerck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.44 / 1.77
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	135.296, 64.322, 106.644, 90, 116.96, 90
R / Rfree (%)	17.8 / 21.4

The binding sites of Chlorine atom in the Crystal Structure of Small Molecule Inhibitor TM5484 Bound to Stabilized Active Plasminogen Activator Inhibitor-1 (Pai-1-Stab) (pdb code 7aqf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Small Molecule Inhibitor TM5484 Bound to Stabilized Active Plasminogen Activator Inhibitor-1 (Pai-1-Stab), PDB code: 7aqf:

Chlorine binding site 1 out of 1 in the Crystal Structure of Small Molecule Inhibitor TM5484 Bound to Stabilized Active Plasminogen Activator Inhibitor-1 (Pai-1-Stab)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Small Molecule Inhibitor TM5484 Bound to Stabilized Active Plasminogen Activator Inhibitor-1 (Pai-1-Stab) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:35.2 occ:1.00 CL1 A:RV2401 0.0 35.2 1.0 C06 A:RV2401 1.8 33.2 1.0 C05 A:RV2401 2.7 29.2 1.0 H051 A:RV2401 2.8 35.1 1.0 C08 A:RV2401 2.8 28.5 1.0 H081 A:RV2401 2.9 34.2 1.0 O A:HOH684 3.3 32.4 1.0 CG2 A:ILE135 3.4 26.4 1.0 C04 A:RV2401 4.0 30.1 1.0 C09 A:RV2401 4.1 30.2 1.0 CE3 A:TRP139 4.3 31.4 1.0 CE1 A:PHE98 4.5 26.0 1.0 C10 A:RV2401 4.5 31.3 1.0 CD A:LYS122 4.7 32.5 1.0 CB A:ILE135 4.8 23.9 1.0 CB A:LYS122 4.8 20.9 1.0 O A:ILE135 4.8 22.4 1.0 H091 A:RV2401 4.8 36.2 1.0 CZ3 A:TRP139 4.9 28.0 1.0 CG A:LYS122 4.9 29.6 1.0

M.Sillen, T.Miyata, D.E.Vaughan, S.V.Strelkov, P.J.Declerck. Structural Insight Into the Two-Step Mechanism of Pai-1 Inhibition By Small Molecule TM5484. Int J Mol Sci V. 22 2021.
ISSN: ESSN 1422-0067
PubMed: 33540702
DOI: 10.3390/IJMS22031482