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Chlorine 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:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 1zxv

Go back to Chlorine Binding Sites List in 1zxv
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl9002

b:90.1
occ:1.00
CL1 A:MFM9002 0.0 90.1 1.0
C2 A:MFM9002 1.7 90.1 1.0
C3 A:MFM9002 2.7 90.1 1.0
C1 A:MFM9002 2.7 90.1 1.0
OE1 A:GLU662 3.6 52.4 1.0
C6 A:MFM9002 4.0 90.1 1.0
C4 A:MFM9002 4.0 90.1 1.0
C5 A:MFM9002 4.5 90.1 1.0
CD A:GLU662 4.7 50.0 1.0

Chlorine binding site 2 out of 2 in 1zxv

Go back to Chlorine Binding Sites List in 1zxv
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl9003

b:90.1
occ:1.00
CL1 B:MFM9003 0.0 90.1 1.0
C2 B:MFM9003 1.7 90.1 1.0
C3 B:MFM9003 2.7 90.1 1.0
C1 B:MFM9003 2.7 90.1 1.0
OE1 B:GLU662 3.3 53.0 1.0
C4 B:MFM9003 4.0 90.1 1.0
C6 B:MFM9003 4.0 90.1 1.0
CD B:GLU662 4.4 49.2 1.0
C5 B:MFM9003 4.5 90.1 1.0
OE2 B:GLU662 4.8 49.3 1.0
CG B:PRO661 5.0 40.5 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: Sat Dec 12 08:57:36 2020

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