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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.

Protein crystallography data

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

Zinc Binding Sites:

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 1pwu

Go back to Zinc Binding Sites List in 1pwu
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 1pwu

Go back to Zinc Binding Sites List in 1pwu
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

Reference:

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
Page generated: Mon Jan 25 16:11:49 2021

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