Fluorine in PDB 7ua7: Crystal Structure of Indoline 9 with Kpc-2

All present enzymatic activity of Crystal Structure of Indoline 9 with Kpc-2:
3.5.2.6;

The structure of Crystal Structure of Indoline 9 with Kpc-2, PDB code: 7ua7 was solved by A.Akhtar, Y.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.55 / 2.25
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.844, 58.747, 76.29, 90, 90, 90
R / Rfree (%)	17.7 / 23

The binding sites of Fluorine atom in the Crystal Structure of Indoline 9 with Kpc-2 (pdb code 7ua7). 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 Indoline 9 with Kpc-2, PDB code: 7ua7:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Indoline 9 with Kpc-2


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 Indoline 9 with Kpc-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:68.1 occ:0.76 F32 A:M53304 0.0 68.1 0.8 C31 A:M53304 1.3 72.9 0.8 F34 A:M53304 2.1 73.9 0.8 F33 A:M53304 2.1 78.7 0.8 C30 A:M53304 2.2 60.6 0.8 C29 A:M53304 2.8 54.8 0.8 C35 A:M53304 3.3 60.9 0.8 O A:GLY239 3.5 33.8 1.0 O A:HOH468 3.7 33.5 1.0 C28 A:M53304 4.1 57.4 0.8 CA A:GLY239 4.1 40.5 1.0 C A:GLY239 4.1 38.0 1.0 NZ A:LYS273 4.2 69.0 1.0 C26 A:M53304 4.5 58.2 0.8 ND1 A:HIS274 4.5 37.8 1.0 CE1 A:HIS274 4.5 31.9 1.0 CG A:LYS273 4.7 45.4 1.0 C27 A:M53304 4.8 55.4 0.8 CE A:LYS273 4.8 63.6 1.0 O A:HOH443 4.9 29.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Indoline 9 with Kpc-2


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 Indoline 9 with Kpc-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:78.7 occ:0.76 F33 A:M53304 0.0 78.7 0.8 C31 A:M53304 1.3 72.9 0.8 F34 A:M53304 2.1 73.9 0.8 F32 A:M53304 2.1 68.1 0.8 C30 A:M53304 2.4 60.6 0.8 C29 A:M53304 3.0 54.8 0.8 C35 A:M53304 3.6 60.9 0.8 NZ A:LYS273 4.1 69.0 1.0 C28 A:M53304 4.3 57.4 0.8 C26 A:M53304 4.8 58.2 0.8 CE A:LYS273 4.9 63.6 1.0 O A:GLY239 4.9 33.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Indoline 9 with Kpc-2


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 Indoline 9 with Kpc-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:73.9 occ:0.76 F34 A:M53304 0.0 73.9 0.8 C31 A:M53304 1.3 72.9 0.8 F32 A:M53304 2.1 68.1 0.8 F33 A:M53304 2.1 78.7 0.8 C30 A:M53304 2.3 60.6 0.8 C35 A:M53304 2.7 60.9 0.8 O A:GLY239 3.1 33.8 1.0 C29 A:M53304 3.5 54.8 0.8 C A:GLY239 3.9 38.0 1.0 CA A:GLY239 3.9 40.5 1.0 C26 A:M53304 4.1 58.2 0.8 C28 A:M53304 4.7 57.4 0.8 O36 A:M53304 4.7 55.6 0.8 C27 A:M53304 4.9 55.4 0.8 C25 A:M53304 5.0 52.7 0.8

K.Defrees, E.M.Cambeis, Y.Chen, A.R.Renslo. Probing the Binding Hot Spots of Kpc-2 Carbapenemase Using Reversible Tetrazole-Based Inhibitors To Be Published.