Fluorine in PDB 7yy4: Crystal Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 8

All present enzymatic activity of Crystal Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 8:
2.7.7.3;

The structure of Crystal Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 8, PDB code: 7yy4 was solved by S.E.Thomas, A.G.Coyne, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.89 / 1.67
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	75.945, 124.9, 118.953, 90, 90, 90
R / Rfree (%)	22.1 / 25.3

The binding sites of Fluorine atom in the Crystal Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 8 (pdb code 7yy4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 8, PDB code: 7yy4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 8


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 Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 8 within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:34.3 occ:1.00 F10 B:I7W201 0.0 34.3 1.0 C09 B:I7W201 1.3 25.4 1.0 C11 B:I7W201 2.4 20.9 1.0 C08 B:I7W201 2.4 20.7 1.0 N B:GLN70 2.9 22.4 1.0 C B:GLY69 3.1 19.8 1.0 CA B:GLY69 3.2 24.2 1.0 CD2 B:PHE76 3.3 17.7 1.0 O B:GLN70 3.3 27.3 1.0 CB B:PHE76 3.5 18.7 1.0 O B:HOH302 3.5 31.1 1.0 C12 B:I7W201 3.6 19.2 1.0 C07 B:I7W201 3.6 16.9 1.0 CG B:PHE76 3.7 20.7 1.0 C B:GLN70 3.7 17.2 1.0 O B:GLY69 3.8 22.0 1.0 O B:HOH351 3.8 32.6 1.0 CA B:GLN70 3.8 28.5 1.0 C13 B:I7W201 4.1 26.5 1.0 N B:GLY69 4.2 20.2 1.0 CE2 B:PHE76 4.2 22.3 1.0 O B:HOH395 4.3 40.3 1.0 N B:GLY71 4.7 22.4 1.0 O B:LEU72 4.7 21.7 1.0 CA B:PHE76 4.8 21.2 1.0 C06 B:I7W201 4.8 23.5 1.0 CD1 B:PHE76 4.9 18.5 1.0 O B:GLY71 4.9 26.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 8


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 Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 8 within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:38.5 occ:1.00 F10 C:I7W201 0.0 38.5 1.0 C09 C:I7W201 1.3 30.9 1.0 C08 C:I7W201 2.3 26.6 1.0 C11 C:I7W201 2.4 28.9 1.0 N C:GLN70 3.1 24.4 1.0 C C:GLY69 3.1 25.3 1.0 CA C:GLY69 3.3 30.0 1.0 O C:GLN70 3.3 28.1 1.0 CD2 C:PHE76 3.3 23.5 1.0 O C:HOH372 3.4 40.0 1.0 CB C:PHE76 3.6 20.0 1.0 C12 C:I7W201 3.6 25.6 1.0 O C:HOH319 3.6 29.8 1.0 C07 C:I7W201 3.6 31.0 1.0 CA C:GLN70 3.7 28.6 1.0 C C:GLN70 3.7 25.3 1.0 O C:GLY69 3.7 25.6 1.0 CG C:PHE76 3.8 22.4 1.0 C13 C:I7W201 4.1 31.7 1.0 N C:GLY69 4.2 26.3 1.0 CE2 C:PHE76 4.3 27.1 1.0 O C:LEU72 4.6 23.3 1.0 N C:GLY71 4.7 26.9 1.0 CA C:PHE76 4.8 19.1 1.0 C06 C:I7W201 4.8 36.0 1.0 O C:GLY71 4.8 26.4 1.0 CA C:LEU73 5.0 17.8 1.0 CD1 C:PHE76 5.0 17.9 1.0

S.E.Thomas, W.J.Mccarthy, J.El Bakali, K.P.Brown, S.Y.Kim, M.Blaszczyk, V.Mendes, C.Abell, R.A.Floto, A.G.Coyne, T.L.Blundell. Structural Characterization of Mycobacterium Abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications For Fragment-Based Drug Design. Front Mol Biosci V. 9 80432 2022.
ISSN: ESSN 2296-889X
PubMed: 35712348
DOI: 10.3389/FMOLB.2022.880432