Chlorine in PDB 3qj0: Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-3

All present enzymatic activity of Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-3:
3.4.24.69;

The structure of Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-3, PDB code: 3qj0 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)	31.85 / 2.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	59.170, 188.918, 42.562, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 22.9

The structure of Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-3 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-3 (pdb code 3qj0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-3, PDB code: 3qj0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-3


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 Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl432 b:0.6 occ:1.00 CL1 A:QI3432 0.0 0.6 1.0 C10 A:QI3432 1.7 78.0 1.0 C9 A:QI3432 2.7 76.4 1.0 C7 A:QI3432 2.8 73.6 1.0 C8 A:QI3432 4.1 74.9 1.0 CG2 A:VAL68 4.1 84.9 1.0 C6 A:QI3432 4.1 71.8 1.0 CE2 A:TYR366 4.5 54.8 1.0 C5 A:QI3432 4.6 73.0 1.0 CE1 A:PHE369 4.7 0.2 1.0 CG A:LEU367 4.9 77.3 1.0 CD A:PRO69 5.0 81.5 1.0 CZ A:PHE369 5.0 0.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl432 b:0.0 occ:1.00 CL2 A:QI3432 0.0 0.0 1.0 C16 A:QI3432 1.7 77.6 1.0 C13 A:QI3432 2.7 74.3 1.0 C15 A:QI3432 2.7 75.8 1.0 CG1 A:VAL70 3.6 61.6 1.0 CG A:PHE369 3.6 1.0 1.0 CD2 A:PHE194 3.7 53.1 1.0 CD2 A:PHE369 3.7 0.4 1.0 CB A:PRO69 3.7 81.2 1.0 CB A:PHE369 3.8 0.6 1.0 CG A:PHE194 3.8 50.3 1.0 CB A:PHE194 4.0 47.8 1.0 C12 A:QI3432 4.0 72.1 1.0 C14 A:QI3432 4.0 73.7 1.0 CD1 A:PHE369 4.2 0.1 1.0 O A:ASP370 4.2 98.5 1.0 CE2 A:PHE194 4.3 55.4 1.0 CE2 A:PHE369 4.3 0.8 1.0 N A:VAL70 4.4 72.4 1.0 CD1 A:PHE194 4.5 48.8 1.0 C11 A:QI3432 4.5 73.8 1.0 CG A:PRO69 4.5 78.2 1.0 CE1 A:PHE369 4.7 0.2 1.0 CZ A:PHE369 4.8 0.8 1.0 CB A:VAL70 4.8 68.4 1.0 CA A:PRO69 4.9 81.6 1.0 CZ A:PHE194 5.0 52.0 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