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Zinc in PDB 1pwq: Crystal Structure of Anthrax Lethal Factor Complexed with Thioacetyl-Tyr-Pro-Met-Amide, A Metal-Chelating Peptidyl Small Molecule Inhibitor

Enzymatic activity of Crystal Structure of Anthrax Lethal Factor Complexed with Thioacetyl-Tyr-Pro-Met-Amide, A Metal-Chelating Peptidyl Small Molecule Inhibitor

All present enzymatic activity of Crystal Structure of Anthrax Lethal Factor Complexed with Thioacetyl-Tyr-Pro-Met-Amide, A Metal-Chelating Peptidyl Small Molecule Inhibitor:
3.4.24.83;

Protein crystallography data

The structure of Crystal Structure of Anthrax Lethal Factor Complexed with Thioacetyl-Tyr-Pro-Met-Amide, A Metal-Chelating Peptidyl Small Molecule Inhibitor, PDB code: 1pwq 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) 24.86 / 3.52
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 (%) 22.8 / 31.1

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Anthrax Lethal Factor Complexed with Thioacetyl-Tyr-Pro-Met-Amide, A Metal-Chelating Peptidyl Small Molecule Inhibitor (pdb code 1pwq). 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 Thioacetyl-Tyr-Pro-Met-Amide, A Metal-Chelating Peptidyl Small Molecule Inhibitor, PDB code: 1pwq:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 1pwq

Go back to Zinc Binding Sites List in 1pwq
Zinc binding site 1 out of 2 in the Crystal Structure of Anthrax Lethal Factor Complexed with Thioacetyl-Tyr-Pro-Met-Amide, A Metal-Chelating Peptidyl Small Molecule Inhibitor


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 Thioacetyl-Tyr-Pro-Met-Amide, A Metal-Chelating Peptidyl Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn9001

b:21.3
occ:1.00
 OAC A:SD29002 2.2 30.5 1.0
NE2 A:HIS690 2.2 45.7 1.0
OE1 A:GLU735 2.2 50.0 1.0
OE2 A:GLU735 2.3 51.3 1.0
NE2 A:HIS686 2.4 35.0 1.0
CD A:GLU735 2.5 51.5 1.0
CE1 A:HIS690 2.9 45.9 1.0
SAE A:SD29002 2.9 41.1 1.0
CAB A:SD29002 3.1 31.0 1.0
CE1 A:HIS686 3.2 35.0 1.0
CD2 A:HIS690 3.4 46.5 1.0
CAD A:SD29002 3.4 33.8 1.0
CD2 A:HIS686 3.5 35.0 1.0
CG A:GLU735 4.0 51.7 1.0
ND1 A:HIS690 4.1 45.8 1.0
CG A:HIS690 4.3 45.5 1.0
NAA A:SD29002 4.4 27.4 1.0
ND1 A:HIS686 4.4 35.0 1.0
CG A:HIS686 4.5 34.9 1.0
OE2 A:GLU687 4.6 39.9 1.0
CB A:GLU735 4.6 52.3 1.0
CB A:ALA738 4.6 47.0 1.0
CE2 A:TYR728 4.6 39.1 1.0
OH A:TYR728 4.7 41.9 1.0
CA A:GLU735 4.7 53.0 1.0
OE1 A:GLU687 4.7 40.2 1.0
CAF A:SD29002 5.0 25.1 1.0
CD A:GLU687 5.0 40.1 1.0

Zinc binding site 2 out of 2 in 1pwq

Go back to Zinc Binding Sites List in 1pwq
Zinc binding site 2 out of 2 in the Crystal Structure of Anthrax Lethal Factor Complexed with Thioacetyl-Tyr-Pro-Met-Amide, A Metal-Chelating Peptidyl Small Molecule Inhibitor


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 Thioacetyl-Tyr-Pro-Met-Amide, A Metal-Chelating Peptidyl Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn9002

b:17.8
occ:1.00
 OE1 B:GLU735 2.3 47.1 1.0
OAC B:SD29003 2.3 33.3 1.0
NE2 B:HIS690 2.7 31.0 1.0
CE1 B:HIS686 2.7 36.2 1.0
NE2 B:HIS686 2.8 36.4 1.0
SAE B:SD29003 2.9 37.1 1.0
CD B:GLU735 3.0 46.8 1.0
CE1 B:HIS690 3.0 31.9 1.0
OE2 B:GLU735 3.1 47.6 1.0
CAB B:SD29003 3.2 32.0 1.0
CAD B:SD29003 3.6 32.7 1.0
ND1 B:HIS686 3.6 36.4 1.0
CD2 B:HIS690 3.7 31.1 1.0
CD2 B:HIS686 3.8 36.5 1.0
ND1 B:HIS690 4.1 32.5 1.0
CG B:HIS686 4.2 36.0 1.0
OH B:TYR728 4.3 62.1 1.0
OE2 B:GLU687 4.4 34.2 1.0
CG B:GLU735 4.4 44.8 1.0
NAA B:SD29003 4.4 27.7 1.0
CG B:HIS690 4.5 31.9 1.0
OE1 B:GLU687 4.5 32.4 1.0
CD B:GLU687 4.8 31.6 1.0
CA B:GLU735 4.8 42.5 1.0
CB B:GLU735 4.9 42.7 1.0
CB B:ALA738 4.9 38.3 1.0
CAI B:SD29003 5.0 22.4 1.0
CAF B:SD29003 5.0 24.5 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: Wed Oct 16 17:57:06 2024

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