Zinc in PDB 1pwu: Crystal Structure of Anthrax Lethal Factor Complexed with (3-(N-Hydroxycarboxamido)-2-Isobutylpropanoyl-Trp- Methylamide), A Known Small Molecule Inhibitor of Matrix Metalloproteases.

The structure of Crystal Structure of Anthrax Lethal Factor Complexed with (3-(N-Hydroxycarboxamido)-2-Isobutylpropanoyl-Trp- Methylamide), A Known Small Molecule Inhibitor of Matrix Metalloproteases., PDB code: 1pwu was solved by T.Y.Wong, R.Schwarzenbacher, R.C.Liddington, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.10 / 2.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	96.700, 137.400, 98.300, 90.00, 98.00, 90.00
R / Rfree (%)	23.5 / 27

The binding sites of Zinc atom in the Crystal Structure of Anthrax Lethal Factor Complexed with (3-(N-Hydroxycarboxamido)-2-Isobutylpropanoyl-Trp- Methylamide), A Known Small Molecule Inhibitor of Matrix Metalloproteases. (pdb code 1pwu). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Anthrax Lethal Factor Complexed with (3-(N-Hydroxycarboxamido)-2-Isobutylpropanoyl-Trp- Methylamide), A Known Small Molecule Inhibitor of Matrix Metalloproteases., PDB code: 1pwu:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Anthrax Lethal Factor Complexed with (3-(N-Hydroxycarboxamido)-2-Isobutylpropanoyl-Trp- Methylamide), A Known Small Molecule Inhibitor of Matrix Metalloproteases.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Anthrax Lethal Factor Complexed with (3-(N-Hydroxycarboxamido)-2-Isobutylpropanoyl-Trp- Methylamide), A Known Small Molecule Inhibitor of Matrix Metalloproteases. within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn9001 b:84.0 occ:1.00 NE2 A:HIS690 2.3 53.8 1.0 OAE A:GM61001 2.4 97.0 1.0 OE1 A:GLU735 2.5 75.5 1.0 NE2 A:HIS686 2.5 45.7 1.0 OAG A:GM61001 2.7 96.5 1.0 OE2 A:GLU735 3.1 73.3 1.0 CD A:GLU735 3.1 74.6 1.0 CAD A:GM61001 3.1 97.0 1.0 CD2 A:HIS690 3.1 53.2 1.0 CE1 A:HIS690 3.3 53.2 1.0 NAF A:GM61001 3.3 97.0 1.0 CD2 A:HIS686 3.4 45.8 1.0 CE1 A:HIS686 3.4 44.9 1.0 OH A:TYR728 3.9 76.1 1.0 CE2 A:TYR728 4.2 78.4 1.0 CG A:HIS690 4.3 54.2 1.0 ND1 A:HIS690 4.3 55.1 1.0 CZ A:TYR728 4.5 77.7 1.0 CB A:ALA738 4.5 63.2 1.0 CG A:GLU735 4.5 75.0 1.0 CAC A:GM61001 4.5 97.7 1.0 ND1 A:HIS686 4.6 45.6 1.0 CG A:HIS686 4.6 46.3 1.0 CA A:GLU735 4.6 74.7 1.0 CAA A:GM61001 4.7 98.1 1.0 CB A:GLU735 4.9 75.1 1.0 CAB A:GM61001 4.9 98.3 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Anthrax Lethal Factor Complexed with (3-(N-Hydroxycarboxamido)-2-Isobutylpropanoyl-Trp- Methylamide), A Known Small Molecule Inhibitor of Matrix Metalloproteases.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Anthrax Lethal Factor Complexed with (3-(N-Hydroxycarboxamido)-2-Isobutylpropanoyl-Trp- Methylamide), A Known Small Molecule Inhibitor of Matrix Metalloproteases. within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn9002 b:75.6 occ:1.00 OAE B:GM62001 2.2 95.2 1.0 OE1 B:GLU735 2.2 59.0 1.0 NE2 B:HIS690 2.3 36.4 1.0 NE2 B:HIS686 2.3 42.5 1.0 OAG B:GM62001 2.5 96.1 1.0 CAD B:GM62001 3.0 96.3 1.0 CD B:GLU735 3.0 57.5 1.0 CD2 B:HIS690 3.0 37.0 1.0 OE2 B:GLU735 3.1 56.4 1.0 NAF B:GM62001 3.1 96.3 1.0 CE1 B:HIS686 3.1 39.9 1.0 CE1 B:HIS690 3.4 36.4 1.0 CD2 B:HIS686 3.4 41.1 1.0 OH B:TYR728 4.2 64.6 1.0 CE2 B:TYR728 4.2 62.5 1.0 CG B:HIS690 4.3 38.7 1.0 ND1 B:HIS686 4.3 41.5 1.0 ND1 B:HIS690 4.4 38.1 1.0 CG B:GLU735 4.4 56.7 1.0 CG B:HIS686 4.5 41.3 1.0 CAC B:GM62001 4.5 96.9 1.0 CB B:ALA738 4.7 50.4 1.0 CZ B:TYR728 4.7 64.3 1.0 CA B:GLU735 4.8 53.3 1.0 CB B:GLU735 5.0 54.4 1.0 CAA B:GM62001 5.0 97.1 1.0 CAB B:GM62001 5.0 97.4 1.0

B.E.Turk, T.Y.Wong, R.Schwarzenbacher, E.T.Jarrell, S.H.Leppla, R.J.Collier, R.C.Liddington, L.C.Cantley. The Structural Basis For Substrate and Inhibitor Selectivity of the Anthrax Lethal Factor. Nat.Struct.Mol.Biol. V. 11 60 2004.
ISSN: ISSN 1545-9993
PubMed: 14718924
DOI: 10.1038/NSMB708