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Zinc in PDB 4xct: Crystal Structure of A Hydroxamate Based Inhibitor ARP101 (EN73) in Complex with the Mmp-9 Catalytic Domain.

Enzymatic activity of Crystal Structure of A Hydroxamate Based Inhibitor ARP101 (EN73) in Complex with the Mmp-9 Catalytic Domain.

All present enzymatic activity of Crystal Structure of A Hydroxamate Based Inhibitor ARP101 (EN73) in Complex with the Mmp-9 Catalytic Domain.:
3.4.24.35;

Protein crystallography data

The structure of Crystal Structure of A Hydroxamate Based Inhibitor ARP101 (EN73) in Complex with the Mmp-9 Catalytic Domain., PDB code: 4xct was solved by E.A.Stura, L.Tepshi, E.Nuti, V.Dive, E.Cassar-Lajeunesse, L.Vera, A.Rossello, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.30 / 1.30
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 39.600, 39.600, 163.960, 90.00, 90.00, 120.00
R / Rfree (%) 16.7 / 23.1

Other elements in 4xct:

The structure of Crystal Structure of A Hydroxamate Based Inhibitor ARP101 (EN73) in Complex with the Mmp-9 Catalytic Domain. also contains other interesting chemical elements:

Calcium (Ca) 3 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of A Hydroxamate Based Inhibitor ARP101 (EN73) in Complex with the Mmp-9 Catalytic Domain. (pdb code 4xct). 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 A Hydroxamate Based Inhibitor ARP101 (EN73) in Complex with the Mmp-9 Catalytic Domain., PDB code: 4xct:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4xct

Go back to Zinc Binding Sites List in 4xct
Zinc binding site 1 out of 2 in the Crystal Structure of A Hydroxamate Based Inhibitor ARP101 (EN73) in Complex with the Mmp-9 Catalytic Domain.


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 A Hydroxamate Based Inhibitor ARP101 (EN73) in Complex with the Mmp-9 Catalytic Domain. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn302

b:26.2
occ:1.00
NE2 A:HIS226 2.1 23.2 1.0
NE2 A:HIS236 2.1 30.9 1.0
NE2 A:HIS230 2.1 23.1 1.0
O8 A:N73301 2.2 35.8 1.0
OA8 A:N73301 2.3 30.6 1.0
C17 A:N73301 2.9 32.7 1.0
N8 A:N73301 3.0 32.1 1.0
CD2 A:HIS226 3.0 21.3 1.0
CE1 A:HIS226 3.1 22.7 1.0
CE1 A:HIS236 3.1 30.4 1.0
CD2 A:HIS236 3.1 31.8 1.0
CD2 A:HIS230 3.1 19.9 1.0
CE1 A:HIS230 3.1 26.2 1.0
ND1 A:HIS226 4.2 21.9 1.0
ND1 A:HIS236 4.2 32.5 1.0
CG A:HIS226 4.2 20.8 1.0
CG A:HIS236 4.2 29.8 1.0
ND1 A:HIS230 4.2 23.2 1.0
CG A:HIS230 4.2 25.0 1.0
O A:HOH518 4.3 29.1 1.0
OE2 A:GLU227 4.4 22.5 1.0
C16 A:N73301 4.4 36.9 1.0
C2 A:N73301 4.5 27.1 1.0
C3 A:N73301 4.5 24.0 1.0
C1 A:N73301 4.7 25.1 1.0
N1 A:N73301 4.7 41.2 1.0
C20 A:N73301 4.8 32.1 1.0
C4 A:N73301 4.8 24.3 1.0
OE1 A:GLU227 4.9 22.9 1.0
C18 A:N73301 5.0 35.0 1.0
CE A:MET244 5.0 27.7 1.0
C12 A:N73301 5.0 28.7 1.0

Zinc binding site 2 out of 2 in 4xct

Go back to Zinc Binding Sites List in 4xct
Zinc binding site 2 out of 2 in the Crystal Structure of A Hydroxamate Based Inhibitor ARP101 (EN73) in Complex with the Mmp-9 Catalytic Domain.


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 A Hydroxamate Based Inhibitor ARP101 (EN73) in Complex with the Mmp-9 Catalytic Domain. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn303

b:23.5
occ:1.00
NE2 A:HIS175 2.0 21.4 1.0
OD2 A:ASP177 2.0 23.9 1.0
ND1 A:HIS203 2.1 23.3 1.0
NE2 A:HIS190 2.1 21.0 1.0
CD2 A:HIS175 2.9 23.5 1.0
CG A:ASP177 2.9 27.2 1.0
CE1 A:HIS190 3.0 28.8 1.0
CE1 A:HIS203 3.0 23.2 1.0
CE1 A:HIS175 3.0 24.3 1.0
CG A:HIS203 3.1 22.7 1.0
CD2 A:HIS190 3.1 22.2 1.0
OD1 A:ASP177 3.2 29.1 1.0
CB A:HIS203 3.4 21.4 1.0
CG A:HIS175 4.1 22.7 1.0
ND1 A:HIS175 4.1 21.5 1.0
ND1 A:HIS190 4.1 24.5 1.0
NE2 A:HIS203 4.1 23.1 1.0
CD2 A:HIS203 4.2 22.2 1.0
CG A:HIS190 4.2 21.8 1.0
CB A:ASP177 4.3 27.4 1.0
O A:TYR179 4.3 24.4 1.0
CE1 A:PHE192 4.4 25.0 1.0
CZ A:PHE181 4.6 21.0 1.0
O A:HOH529 4.7 34.5 1.0
CZ A:PHE192 4.7 28.6 1.0
CE2 A:PHE181 4.8 22.2 1.0
CA A:HIS203 4.9 18.7 1.0

Reference:

E.Nuti, C.Camodeca, A.R.Cantelmo, T.Tuccinardi, L.Vera, L.Tepshi, E.Orlandini, S.Nencetti, E.A.Stura, A.Albini, A.Martinelli, V.Dive, A.Rossello. N-O-Isopropyl Sulphonamido-Based Hydroxamates As Matrix Metalloproteinase Inhibitors: Hit Selection and in Vivo Antiangiogenic Activity. Journal of Medicinalchemistry.
Page generated: Sun Oct 27 10:27:15 2024

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