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Zinc in PDB 4dv8: Anthrax Lethal Factor Metalloproteinase in Complex with the Hydroxamic Acid Based Small Molecule PT8421

Enzymatic activity of Anthrax Lethal Factor Metalloproteinase in Complex with the Hydroxamic Acid Based Small Molecule PT8421

All present enzymatic activity of Anthrax Lethal Factor Metalloproteinase in Complex with the Hydroxamic Acid Based Small Molecule PT8421:
3.4.24.83;

Protein crystallography data

The structure of Anthrax Lethal Factor Metalloproteinase in Complex with the Hydroxamic Acid Based Small Molecule PT8421, PDB code: 4dv8 was solved by S.A.Margosiak, B.Sankaran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.18 / 1.63
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.090, 74.253, 139.530, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 20.4

Other elements in 4dv8:

The structure of Anthrax Lethal Factor Metalloproteinase in Complex with the Hydroxamic Acid Based Small Molecule PT8421 also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Anthrax Lethal Factor Metalloproteinase in Complex with the Hydroxamic Acid Based Small Molecule PT8421 (pdb code 4dv8). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Anthrax Lethal Factor Metalloproteinase in Complex with the Hydroxamic Acid Based Small Molecule PT8421, PDB code: 4dv8:

Zinc binding site 1 out of 1 in 4dv8

Go back to Zinc Binding Sites List in 4dv8
Zinc binding site 1 out of 1 in the Anthrax Lethal Factor Metalloproteinase in Complex with the Hydroxamic Acid Based Small Molecule PT8421


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Anthrax Lethal Factor Metalloproteinase in Complex with the Hydroxamic Acid Based Small Molecule PT8421 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:17.2
occ:1.00
 OE1 A:GLU735 2.1 15.7 1.0
NE2 A:HIS690 2.1 14.8 1.0
O04 A:0LX802 2.2 14.7 1.0
NE2 A:HIS686 2.2 18.3 1.0
O01 A:0LX802 2.2 20.5 1.0
C02 A:0LX802 2.9 20.1 1.0
N03 A:0LX802 2.9 17.7 1.0
CD A:GLU735 2.9 19.7 1.0
OE2 A:GLU735 3.1 17.6 1.0
CD2 A:HIS686 3.1 15.8 1.0
CE1 A:HIS690 3.1 15.1 1.0
CD2 A:HIS690 3.1 13.7 1.0
CE1 A:HIS686 3.3 15.4 1.0
O A:HOH1031 3.8 37.2 1.0
O A:HOH905 4.0 18.2 1.0
OH A:TYR728 4.1 17.3 1.0
ND1 A:HIS690 4.2 17.5 1.0
OE2 A:GLU687 4.2 14.1 1.0
CG A:HIS690 4.2 14.3 1.0
CG A:HIS686 4.2 16.3 1.0
CE2 A:TYR728 4.3 17.1 1.0
ND1 A:HIS686 4.3 13.7 1.0
C05 A:0LX802 4.3 16.8 1.0
CG A:GLU735 4.4 18.8 1.0
CB A:ALA738 4.6 14.2 1.0
CZ A:TYR728 4.7 20.5 1.0
C20 A:0LX802 4.7 18.7 1.0
OE1 A:GLU687 4.8 16.3 1.0
CA A:GLU735 4.8 18.6 1.0
C19 A:0LX802 4.8 19.5 1.0
CB A:GLU735 4.9 18.5 1.0
CD A:GLU687 4.9 14.3 1.0

Reference:

G.S.Jiao, S.Kim, M.Moayeri, D.Crown, A.Thai, L.Cregar-Hernandez, L.Mckasson, B.Sankaran, A.Lehrer, T.Wong, L.Johns, S.A.Margosiak, S.H.Leppla, A.T.Johnson. Antidotes to Anthrax Lethal Factor Intoxication. Part 3: Evaluation of Core Structures and Further Modifications to the C2-Side Chain. Bioorg.Med.Chem.Lett. V. 22 2242 2012.
ISSN: ISSN 0960-894X
PubMed: 22342144
DOI: 10.1016/J.BMCL.2012.01.095
Page generated: Wed Dec 16 05:14:30 2020

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