Atomistry » Calcium » PDB 4x8e-4xur » 4xct
Atomistry »
  Calcium »
    PDB 4x8e-4xur »
      4xct »

Calcium 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:

Zinc (Zn) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium 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 Calcium atom.
In total 3 binding sites of Calcium 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 Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 4xct

Go back to Calcium Binding Sites List in 4xct
Calcium binding site 1 out of 3 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 Calcium with other atoms in the Ca 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:Ca304

b:21.4
occ:1.00
O A:LEU187 2.3 23.8 1.0
O A:GLY183 2.3 23.3 1.0
OD2 A:ASP205 2.3 20.1 1.0
O A:ASP185 2.3 25.8 1.0
OE2 A:GLU208 2.3 22.0 1.0
OD1 A:ASP182 2.4 25.1 1.0
CG A:ASP205 3.4 22.1 1.0
C A:ASP185 3.4 27.4 1.0
C A:LEU187 3.4 23.5 1.0
C A:GLY183 3.5 25.6 1.0
CD A:GLU208 3.6 22.3 1.0
CG A:ASP182 3.6 27.4 1.0
N A:ASP185 3.8 26.2 1.0
N A:LEU187 3.9 23.6 1.0
C A:LYS184 4.0 28.1 1.0
CB A:ASP205 4.1 19.9 1.0
N A:GLY183 4.1 23.4 1.0
CA A:ASP185 4.1 27.5 1.0
CA A:LEU187 4.1 22.2 1.0
C A:GLY186 4.2 23.3 1.0
OD2 A:ASP182 4.2 27.6 1.0
C A:ASP182 4.3 24.8 1.0
N A:ASP182 4.3 22.5 1.0
OD1 A:ASP205 4.3 20.0 1.0
OE1 A:GLU208 4.4 23.0 1.0
CA A:GLY183 4.4 23.1 1.0
N A:LYS184 4.4 27.4 1.0
N A:GLY186 4.4 26.5 1.0
CG A:GLU208 4.4 22.0 1.0
CA A:LYS184 4.4 32.4 1.0
O A:LYS184 4.5 28.9 1.0
CB A:LEU187 4.5 28.2 1.0
N A:LEU188 4.5 21.2 1.0
CA A:GLY186 4.6 23.3 1.0
O A:GLY186 4.6 26.3 1.0
CA A:ASP182 4.7 25.3 1.0
CB A:ASP182 4.7 24.6 1.0
CA A:LEU188 4.8 20.7 1.0
O A:HOH466 4.8 45.7 1.0
O A:ASP182 4.8 26.3 1.0

Calcium binding site 2 out of 3 in 4xct

Go back to Calcium Binding Sites List in 4xct
Calcium binding site 2 out of 3 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 Calcium with other atoms in the Ca 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:Ca305

b:26.1
occ:1.00
O A:GLN199 2.3 27.6 1.0
O A:HOH520 2.3 30.4 1.0
O A:HOH530 2.3 28.9 1.0
O A:GLY197 2.3 27.4 1.0
OD1 A:ASP201 2.3 22.7 1.0
O A:ASP165 2.3 21.7 1.0
CG A:ASP201 3.4 23.4 1.0
C A:GLN199 3.4 25.6 1.0
C A:ASP165 3.5 19.6 1.0
C A:GLY197 3.5 27.5 1.0
OD2 A:ASP201 3.8 25.7 1.0
N A:ASP201 4.0 21.6 1.0
O A:ALA164 4.1 30.4 1.0
C A:ILE198 4.1 24.9 1.0
N A:GLN199 4.2 25.0 1.0
CA A:GLY200 4.2 22.5 1.0
CA A:ASP165 4.3 24.6 1.0
C A:GLY200 4.3 24.5 1.0
N A:GLY200 4.3 24.4 1.0
O A:GLY195 4.3 30.2 1.0
O A:ILE198 4.3 26.5 1.0
O A:HOH548 4.4 41.5 1.0
N A:GLY197 4.4 29.7 1.0
CA A:GLY197 4.4 29.5 1.0
CA A:GLN199 4.4 26.1 1.0
N A:ILE198 4.4 27.3 1.0
N A:ILE166 4.5 22.6 1.0
CA A:ILE198 4.5 26.0 1.0
CB A:ASP201 4.6 21.8 1.0
N A:VAL167 4.6 20.4 1.0
CA A:ILE166 4.6 21.9 1.0
CA A:ASP201 4.6 23.2 1.0
C A:PRO196 4.7 30.1 1.0
O A:HOH536 4.7 35.0 1.0
CH2 A:TRP116 4.8 26.1 1.0
O A:PRO196 4.9 31.1 1.0

Calcium binding site 3 out of 3 in 4xct

Go back to Calcium Binding Sites List in 4xct
Calcium binding site 3 out of 3 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 Calcium with other atoms in the Ca binding site number 3 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:Ca306

b:20.1
occ:1.00
O A:HOH456 2.3 27.6 1.0
OD2 A:ASP131 2.4 22.0 1.0
O A:GLU208 2.4 21.1 1.0
O A:ASP206 2.4 19.7 1.0
OD1 A:ASP206 2.4 20.3 1.0
O A:HOH459 2.4 28.1 1.0
OD1 A:ASP131 2.6 24.3 1.0
CG A:ASP131 2.8 20.3 1.0
C A:ASP206 3.4 20.0 1.0
CG A:ASP206 3.4 22.4 1.0
C A:GLU208 3.5 21.1 1.0
CA A:ASP206 3.9 17.7 1.0
OG A:SER129 4.0 20.7 1.0
CB A:ASP206 4.2 20.8 1.0
OD2 A:ASP206 4.2 24.4 1.0
CA A:LEU209 4.2 20.0 1.0
O A:HOH413 4.2 42.3 1.0
N A:LEU209 4.3 21.0 1.0
CB A:ASP131 4.3 21.0 1.0
N A:GLU208 4.3 22.2 1.0
CD1 A:TRP210 4.4 18.0 1.0
O A:HOH446 4.4 51.2 1.0
N A:ASP207 4.5 19.7 1.0
O A:HOH468 4.5 30.9 1.0
C A:ASP207 4.5 22.4 1.0
CA A:GLU208 4.6 19.6 1.0
N A:TRP210 4.7 18.8 1.0
CA A:ASP207 4.7 19.9 1.0
NE1 A:TRP210 4.9 18.9 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 Jul 14 14:33:00 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy