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 / R_free (%)*	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

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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

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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 Jul 20 04:53:53 2024

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