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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 3qiy:

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

Chlorine Binding Sites:

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 3qiy

Go back to Chlorine Binding Sites List in 3qiy
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 3qiy

Go back to Chlorine Binding Sites List in 3qiy
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

Reference:

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
Page generated: Sun Jul 21 02:56:43 2024

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