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Zinc in PDB 1zxv: X-Ray Crystal Structure of the Anthrax Lethal Factor Bound to A Small Molecule Inhibitor, Bi-MFM3, 3-{5-[5-(4-Chloro- Phenyl)-Furan-2-Ylmethylene]-4-Oxo-2-Thioxo-Thiazolidin-3- Yl}-Propionic Acid.

Enzymatic activity of X-Ray Crystal Structure of the Anthrax Lethal Factor Bound to A Small Molecule Inhibitor, Bi-MFM3, 3-{5-[5-(4-Chloro- Phenyl)-Furan-2-Ylmethylene]-4-Oxo-2-Thioxo-Thiazolidin-3- Yl}-Propionic Acid.

All present enzymatic activity of X-Ray Crystal Structure of the Anthrax Lethal Factor Bound to A Small Molecule Inhibitor, Bi-MFM3, 3-{5-[5-(4-Chloro- Phenyl)-Furan-2-Ylmethylene]-4-Oxo-2-Thioxo-Thiazolidin-3- Yl}-Propionic Acid.:
3.4.24.83;

Protein crystallography data

The structure of X-Ray Crystal Structure of the Anthrax Lethal Factor Bound to A Small Molecule Inhibitor, Bi-MFM3, 3-{5-[5-(4-Chloro- Phenyl)-Furan-2-Ylmethylene]-4-Oxo-2-Thioxo-Thiazolidin-3- Yl}-Propionic Acid., PDB code: 1zxv was solved by T.Y.Wong, R.C.Liddington, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.00 / 2.67
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 95.960, 136.650, 97.900, 90.00, 98.23, 90.00
R / Rfree (%) 23.1 / 27.2

Other elements in 1zxv:

The structure of X-Ray Crystal Structure of the Anthrax Lethal Factor Bound to A Small Molecule Inhibitor, Bi-MFM3, 3-{5-[5-(4-Chloro- Phenyl)-Furan-2-Ylmethylene]-4-Oxo-2-Thioxo-Thiazolidin-3- Yl}-Propionic Acid. also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the X-Ray Crystal Structure of the Anthrax Lethal Factor Bound to A Small Molecule Inhibitor, Bi-MFM3, 3-{5-[5-(4-Chloro- Phenyl)-Furan-2-Ylmethylene]-4-Oxo-2-Thioxo-Thiazolidin-3- Yl}-Propionic Acid. (pdb code 1zxv). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the X-Ray Crystal Structure of the Anthrax Lethal Factor Bound to A Small Molecule Inhibitor, Bi-MFM3, 3-{5-[5-(4-Chloro- Phenyl)-Furan-2-Ylmethylene]-4-Oxo-2-Thioxo-Thiazolidin-3- Yl}-Propionic Acid., PDB code: 1zxv:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 1zxv

Go back to Zinc Binding Sites List in 1zxv
Zinc binding site 1 out of 2 in the X-Ray Crystal Structure of the Anthrax Lethal Factor Bound to A Small Molecule Inhibitor, Bi-MFM3, 3-{5-[5-(4-Chloro- Phenyl)-Furan-2-Ylmethylene]-4-Oxo-2-Thioxo-Thiazolidin-3- Yl}-Propionic Acid.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of X-Ray Crystal Structure of the Anthrax Lethal Factor Bound to A Small Molecule Inhibitor, Bi-MFM3, 3-{5-[5-(4-Chloro- Phenyl)-Furan-2-Ylmethylene]-4-Oxo-2-Thioxo-Thiazolidin-3- Yl}-Propionic Acid. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn9001

b:49.8
occ:1.00
 NE2 A:HIS690 2.1 49.3 1.0
NE2 A:HIS686 2.2 41.5 1.0
OE1 A:GLU735 2.4 62.0 1.0
S1 A:MFM9002 2.6 90.1 1.0
OE2 A:GLU735 2.8 59.1 1.0
CE1 A:HIS690 2.9 49.2 1.0
CD A:GLU735 2.9 59.9 1.0
OH A:TYR728 3.1 69.7 1.0
CD2 A:HIS686 3.1 41.8 1.0
C13 A:MFM9002 3.2 90.1 1.0
C12 A:MFM9002 3.2 90.1 1.0
CD2 A:HIS690 3.3 50.3 1.0
CE1 A:HIS686 3.3 41.3 1.0
N1 A:MFM9002 3.7 90.1 1.0
C14 A:MFM9002 3.7 90.1 1.0
S2 A:MFM9002 4.0 90.1 1.0
CZ A:TYR728 4.0 70.2 1.0
ND1 A:HIS690 4.1 50.7 1.0
C11 A:MFM9002 4.1 90.1 1.0
CG A:HIS690 4.3 50.2 1.0
CG A:HIS686 4.3 41.5 1.0
CE2 A:TYR728 4.3 69.7 1.0
CG A:GLU735 4.3 60.6 1.0
ND1 A:HIS686 4.3 42.6 1.0
CB A:ALA738 4.4 53.9 1.0
OE2 A:GLU687 4.5 49.7 1.0
CA A:GLU735 4.6 61.5 1.0
OE1 A:GLU687 4.7 49.8 1.0
O2 A:MFM9002 4.7 90.1 1.0
CB A:GLU735 4.8 60.7 1.0
C16 A:MFM9002 4.8 90.1 1.0
C15 A:MFM9002 4.9 90.1 1.0
CD A:GLU687 4.9 49.1 1.0

Zinc binding site 2 out of 2 in 1zxv

Go back to Zinc Binding Sites List in 1zxv
Zinc binding site 2 out of 2 in the X-Ray Crystal Structure of the Anthrax Lethal Factor Bound to A Small Molecule Inhibitor, Bi-MFM3, 3-{5-[5-(4-Chloro- Phenyl)-Furan-2-Ylmethylene]-4-Oxo-2-Thioxo-Thiazolidin-3- Yl}-Propionic Acid.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of X-Ray Crystal Structure of the Anthrax Lethal Factor Bound to A Small Molecule Inhibitor, Bi-MFM3, 3-{5-[5-(4-Chloro- Phenyl)-Furan-2-Ylmethylene]-4-Oxo-2-Thioxo-Thiazolidin-3- Yl}-Propionic Acid. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn9002

b:43.2
occ:1.00
 NE2 B:HIS690 2.1 34.8 1.0
NE2 B:HIS686 2.2 41.5 1.0
OE1 B:GLU735 2.3 53.5 1.0
S1 B:MFM9003 2.4 90.1 1.0
C12 B:MFM9003 2.9 90.1 1.0
CD B:GLU735 3.0 52.2 1.0
OE2 B:GLU735 3.0 53.3 1.0
CE1 B:HIS690 3.1 36.2 1.0
CD2 B:HIS690 3.1 35.0 1.0
CE1 B:HIS686 3.1 42.5 1.0
CD2 B:HIS686 3.2 42.0 1.0
OH B:TYR728 3.3 71.2 1.0
C13 B:MFM9003 3.4 90.1 1.0
C11 B:MFM9003 3.6 90.1 1.0
C14 B:MFM9003 3.8 90.1 1.0
N1 B:MFM9003 4.0 90.1 1.0
CZ B:TYR728 4.1 69.3 1.0
ND1 B:HIS690 4.2 36.5 1.0
ND1 B:HIS686 4.2 42.8 1.0
CG B:HIS690 4.2 35.0 1.0
CE2 B:TYR728 4.3 69.0 1.0
CG B:HIS686 4.3 41.3 1.0
CB B:ALA738 4.4 45.7 1.0
CG B:GLU735 4.4 51.0 1.0
S2 B:MFM9003 4.4 90.1 1.0
OE2 B:GLU687 4.5 43.5 1.0
OE1 B:GLU687 4.5 40.4 1.0
CA B:GLU735 4.7 49.6 1.0
C10 B:MFM9003 4.7 90.1 1.0
O2 B:MFM9003 4.8 90.1 1.0
CD B:GLU687 4.8 42.2 1.0
CB B:GLU735 4.8 50.0 1.0

Reference:

M.Forino, S.Johnson, T.Y.Wong, D.V.Rozanov, A.Y.Savinov, W.Li, R.Fattorusso, B.Becattini, A.J.Orry, D.Jung, R.A.Abagyan, J.W.Smith, K.Alibek, R.C.Liddington, A.Y.Strongin, M.Pellecchia. Efficient Synthetic Inhibitors of Anthrax Lethal Factor. Proc.Natl.Acad.Sci.Usa V. 102 9499 2005.
ISSN: ISSN 0027-8424
PubMed: 15983377
DOI: 10.1073/PNAS.0502733102
Page generated: Wed Oct 16 21:24:59 2024

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