Chlorine in PDB 3qiy: Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-1

All present enzymatic activity of Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-1:
3.4.24.69;

The structure of Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-1, PDB code: 3qiy 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)	34.62 / 2.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	59.075, 190.594, 42.721, 90.00, 90.00, 90.00
R / Rfree (%)	22.6 / 26.3

The structure of Crystal Structure of Bont/A Lc Complexed with Hydroxamate-Based Inhibitor Pt-1 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-1 (pdb code 3qiy). 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-1, PDB code: 3qiy:
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-1


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-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl432 b:82.4 occ:1.00 CL1 A:QI1432 0.0 82.4 1.0 C12 A:QI1432 1.7 0.0 1.0 C8 A:QI1432 2.7 68.1 1.0 C11 A:QI1432 2.7 71.6 1.0 CD A:ARG363 3.6 71.2 1.0 O A:GLY195 3.7 76.8 1.0 CB A:PHE194 3.7 63.7 1.0 OG1 A:THR215 3.8 67.2 1.0 CB A:PHE196 3.8 74.6 1.0 OD1 A:ASN368 3.8 77.8 1.0 CG A:ASN368 3.9 85.2 1.0 C7 A:QI1432 4.0 0.5 1.0 C10 A:QI1432 4.0 63.8 1.0 C A:GLY195 4.1 76.1 1.0 ND2 A:ASN368 4.3 73.8 1.0 CB A:ASN368 4.3 75.7 1.0 N A:PHE196 4.4 73.5 1.0 CA A:PHE196 4.4 74.0 1.0 CD2 A:PHE196 4.4 75.9 1.0 NE A:ARG363 4.4 71.3 1.0 C6 A:QI1432 4.5 63.5 1.0 CG A:PHE196 4.5 76.2 1.0 CG A:PHE194 4.5 64.2 1.0 C A:PHE194 4.5 67.9 1.0 N A:GLY195 4.6 66.9 1.0 CG A:ARG363 4.7 70.8 1.0 CB A:ARG363 4.7 71.1 1.0 O A:PHE194 4.7 66.1 1.0 CA A:PHE194 4.8 62.9 1.0 NH1 A:ARG363 4.8 64.5 1.0 CA A:GLY195 4.9 69.2 1.0 CZ A:ARG363 4.9 80.9 1.0

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


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-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl432 b:0.8 occ:1.00 CL2 A:QI1432 0.0 0.8 1.0 C18 A:QI1432 1.7 72.4 1.0 C15 A:QI1432 2.7 98.7 1.0 C17 A:QI1432 2.7 0.9 1.0 CB A:VAL68 3.3 0.4 1.0 CG2 A:VAL68 3.4 1.0 1.0 C A:VAL68 3.8 94.9 1.0 CE1 A:PHE369 3.9 98.4 1.0 N A:PRO69 3.9 87.6 1.0 C14 A:QI1432 4.0 68.5 1.0 C16 A:QI1432 4.0 49.2 1.0 O A:VAL68 4.1 95.7 1.0 CA A:VAL68 4.2 94.7 1.0 CD1 A:PHE369 4.2 96.3 1.0 CG1 A:VAL68 4.4 0.5 1.0 CD A:PRO69 4.4 87.5 1.0 CA A:PRO69 4.4 85.8 1.0 C13 A:QI1432 4.5 0.3 1.0 CB A:PRO69 4.7 85.5 1.0 CZ A:PHE369 5.0 99.3 1.0 CG A:LEU367 5.0 87.1 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