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Zinc in PDB 4i0j: Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors

Enzymatic activity of Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors

All present enzymatic activity of Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors:
3.4.23.46;

Protein crystallography data

The structure of Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors, PDB code: 4i0j was solved by N.Yao, E.Brecht, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 60.00 / 1.99
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 75.228, 104.039, 99.063, 90.00, 90.00, 90.00
R / Rfree (%) 22.6 / 29.5

Other elements in 4i0j:

The structure of Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors (pdb code 4i0j). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors, PDB code: 4i0j:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 4i0j

Go back to Zinc Binding Sites List in 4i0j
Zinc binding site 1 out of 4 in the Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn501

b:30.4
occ:1.00
 NE2 A:HIS459 2.0 33.1 1.0
ND1 A:HIS457 2.0 46.1 1.0
CE1 A:HIS459 2.8 43.4 1.0
CE1 A:HIS457 3.0 44.2 1.0
CG A:HIS457 3.0 47.5 1.0
CD2 A:HIS459 3.1 42.3 1.0
CB A:HIS457 3.3 50.2 1.0
ND1 A:HIS459 4.0 44.6 1.0
NE2 A:HIS457 4.1 39.0 1.0
CD2 A:HIS457 4.1 43.5 1.0
CG A:HIS459 4.1 46.2 1.0
CA A:HIS457 4.8 51.1 1.0

Zinc binding site 2 out of 4 in 4i0j

Go back to Zinc Binding Sites List in 4i0j
Zinc binding site 2 out of 4 in the Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn502

b:60.6
occ:1.00
 OD1 A:ASP192 2.2 45.7 1.0
NE2 A:HIS460 2.2 51.0 1.0
CD2 A:HIS460 2.2 54.3 1.0
O A:HOH785 2.4 57.7 1.0
ND1 A:HIS458 2.4 54.7 1.0
O A:HOH636 2.7 40.6 1.0
CG A:ASP192 2.9 43.3 1.0
OD2 A:ASP192 2.9 47.3 1.0
CG A:HIS458 3.3 53.0 1.0
CE1 A:HIS458 3.3 54.9 1.0
CE1 A:HIS460 3.5 57.2 1.0
CB A:HIS458 3.5 51.8 1.0
CG A:HIS460 3.6 56.1 1.0
CA A:HIS458 3.6 51.7 1.0
O A:HIS457 4.1 51.2 1.0
ND1 A:HIS460 4.1 56.3 1.0
CD2 A:HIS458 4.3 51.3 1.0
CB A:ASP192 4.3 39.6 1.0
NE2 A:HIS458 4.3 51.8 1.0
C A:HIS458 4.6 52.3 1.0
N A:HIS458 4.7 51.2 1.0
O A:HOH698 4.7 81.9 1.0
CB A:HIS460 4.7 56.4 1.0
C A:HIS457 4.8 51.0 1.0
N A:SER193 4.8 38.1 1.0
C A:ASP192 4.9 38.6 1.0
CA A:ASP192 4.9 38.5 1.0
N A:ASP192 4.9 38.5 1.0
N A:HIS459 5.0 51.8 1.0

Zinc binding site 3 out of 4 in 4i0j

Go back to Zinc Binding Sites List in 4i0j
Zinc binding site 3 out of 4 in the Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn503

b:32.8
occ:1.00
 OE2 A:GLU78 2.0 41.7 1.0
NE2 A:HIS150 2.1 45.9 1.0
O A:HOH631 2.2 50.0 1.0
OE1 A:GLU78 2.6 44.7 1.0
CD A:GLU78 2.7 38.7 1.0
CD2 A:HIS150 3.0 43.4 1.0
CE1 A:HIS150 3.1 43.9 1.0
ND1 A:HIS150 4.2 43.5 1.0
CG A:HIS150 4.2 45.8 1.0
CG A:GLU78 4.2 38.4 1.0
CB A:PRO149 4.8 41.9 1.0
CB A:GLU78 4.8 36.1 1.0

Zinc binding site 4 out of 4 in 4i0j

Go back to Zinc Binding Sites List in 4i0j
Zinc binding site 4 out of 4 in the Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn504

b:84.0
occ:1.00
 OE2 A:GLU165 2.6 62.1 1.0
CD A:GLU165 2.9 59.3 1.0
OE2 A:GLU138 3.0 55.5 1.0
CG A:GLU165 3.2 50.7 1.0
OE1 A:GLU165 3.7 63.9 1.0
CD A:GLU138 4.2 54.5 1.0
CB A:GLU165 4.2 45.9 1.0
OE1 A:GLU138 4.8 56.9 1.0

Reference:

K.Mondal, K.Regnstrom, W.Morishige, R.Barbour, P.Beroza, N.Yao, M.P.Bova. Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors To Be Published.
Page generated: Sun Oct 27 00:25:08 2024

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