Fluorine in PDB 3qiz: Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-2

All present enzymatic activity of Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-2:
3.4.24.69;

The structure of Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-2, PDB code: 3qiz was solved by A.A.Thompson, G.W.Han, R.C.Stevens, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.13 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	59.230, 190.654, 42.430, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 22.3

The structure of Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-2 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-2 (pdb code 3qiz). 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 Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-2, PDB code: 3qiz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-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 Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F432 b:44.5 occ:1.00 FAP A:QI2432 0.0 44.5 1.0 CAO A:QI2432 1.3 38.6 1.0 CAN A:QI2432 2.3 36.8 1.0 CAJ A:QI2432 2.4 38.5 1.0 ND2 A:ASN368 2.9 46.4 1.0 CB A:ASN368 3.2 46.5 1.0 O A:HOH532 3.3 46.4 1.0 CE2 A:PHE194 3.4 33.9 1.0 CD2 A:PHE194 3.4 37.3 1.0 CG A:ASN368 3.5 46.5 1.0 CAM A:QI2432 3.6 38.8 1.0 CAI A:QI2432 3.6 37.5 1.0 CB A:PRO69 3.8 47.3 1.0 CAH A:QI2432 4.1 33.6 1.0 CZ A:PHE194 4.1 30.5 1.0 O A:ASN368 4.2 44.8 1.0 CG A:PHE194 4.3 35.3 1.0 O A:HOH533 4.5 38.7 1.0 CA A:ASN368 4.5 47.0 1.0 NE A:ARG363 4.5 29.5 1.0 CD A:ARG363 4.7 36.7 1.0 OD1 A:ASN368 4.7 48.4 1.0 CZ A:ARG363 4.7 31.2 1.0 C A:ASN368 4.7 46.2 1.0 CG A:PRO69 4.7 47.5 1.0 CE1 A:PHE194 4.8 35.5 1.0 CD1 A:PHE194 4.9 32.5 1.0 N A:ASN368 4.9 46.4 1.0 CA A:PRO69 5.0 47.3 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-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 Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F432 b:66.6 occ:1.00 FBE A:QI2432 0.0 66.6 1.0 CBD A:QI2432 1.3 66.7 1.0 CBC A:QI2432 2.4 62.6 1.0 CAZ A:QI2432 2.4 65.8 1.0 CBA A:QI2432 2.9 68.8 1.0 CA A:LEU367 3.2 47.9 1.0 CD2 A:LEU367 3.3 50.0 1.0 N A:ASN368 3.3 46.4 1.0 CG2 A:VAL68 3.4 56.9 1.0 CBB A:QI2432 3.7 61.1 1.0 CAY A:QI2432 3.7 62.8 1.0 CB A:LEU367 3.7 53.0 1.0 C A:LEU367 3.8 47.0 1.0 CG A:LEU367 4.2 56.9 1.0 CAX A:QI2432 4.2 61.7 1.0 N A:LEU367 4.3 41.6 1.0 CG1 A:VAL68 4.3 59.3 1.0 O A:ASN368 4.4 44.8 1.0 O A:TYR366 4.5 38.1 1.0 CB A:VAL68 4.5 58.0 1.0 CA A:ASN368 4.5 47.0 1.0 C A:ASN368 4.6 46.2 1.0 CZ A:PHE369 4.6 72.4 1.0 CE1 A:PHE369 4.7 71.0 1.0 C A:TYR366 4.8 39.4 1.0 CE2 A:PHE369 5.0 71.0 1.0

A.A.Thompson, G.S.Jiao, S.Kim, A.Thai, L.Cregar-Hernandez, S.A.Margosiak, A.T.Johnson, G.W.Han, S.O'malley, R.C.Stevens. Structural Characterization of Three Novel Hydroxamate-Based Zinc Chelating Inhibitors of the Clostridium Botulinum Serotype A Neurotoxin Light Chain Metalloprotease Reveals A Compact Binding Site Resulting From 60/70 Loop Flexibility. Biochemistry V. 50 4019 2011.
ISSN: ISSN 0006-2960
PubMed: 21434688
DOI: 10.1021/BI2001483