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Calcium in PDB 2usn: Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-141803

Enzymatic activity of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-141803

All present enzymatic activity of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-141803:
3.4.24.17;

Protein crystallography data

The structure of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-141803, PDB code: 2usn was solved by B.C.Finzel, G.L.Bryant Junior, E.T.Baldwin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 2.20
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 70.890, 70.890, 189.110, 90.00, 90.00, 120.00
R / Rfree (%) n/a / n/a

Other elements in 2usn:

The structure of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-141803 also contains other interesting chemical elements:

Zinc (Zn) 3 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-141803 (pdb code 2usn). 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 the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-141803, PDB code: 2usn:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 2usn

Go back to Calcium Binding Sites List in 2usn
Calcium binding site 1 out of 3 in the Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-141803


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 the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-141803 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca259

b:14.6
occ:1.00
 O A:GLY159 2.2 17.9 1.0
O A:GLY161 2.2 17.7 1.0
OD2 A:ASP181 2.2 12.9 1.0
O A:VAL163 2.2 13.0 1.0
OD1 A:ASP158 2.2 11.5 1.0
OE2 A:GLU184 2.3 17.3 1.0
CG A:ASP181 3.4 11.9 1.0
C A:GLY161 3.4 17.7 1.0
CG A:ASP158 3.4 11.8 1.0
C A:GLY159 3.4 17.4 1.0
C A:VAL163 3.4 13.0 1.0
CD A:GLU184 3.6 16.2 1.0
N A:GLY161 3.8 18.4 1.0
N A:VAL163 4.0 15.6 1.0
N A:GLY159 4.0 15.4 1.0
OD2 A:ASP158 4.0 13.0 1.0
C A:PRO160 4.1 18.4 1.0
CB A:ASP181 4.1 10.2 1.0
CA A:GLY161 4.1 17.2 1.0
C A:ASP158 4.1 14.3 1.0
CA A:VAL163 4.2 14.2 1.0
OD1 A:ASP181 4.3 13.7 1.0
CA A:GLY159 4.3 16.4 1.0
N A:PRO160 4.3 17.9 1.0
OE1 A:GLU184 4.4 17.1 1.0
CG A:GLU184 4.4 15.3 1.0
C A:ASN162 4.4 16.5 1.0
N A:ASP158 4.4 12.4 1.0
O A:ASP158 4.4 13.9 1.0
N A:ASN162 4.4 17.9 1.0
CA A:PRO160 4.4 18.4 1.0
O A:PRO160 4.5 18.4 1.0
N A:LEU164 4.5 11.3 1.0
CA A:ASP158 4.6 13.3 1.0
CB A:ASP158 4.6 11.6 1.0
CA A:LEU164 4.7 9.9 1.0
CA A:ASN162 4.8 17.8 1.0
CB A:VAL163 4.8 14.8 1.0
O A:HOH392 4.9 20.1 0.6
O A:ASN162 5.0 15.4 1.0

Calcium binding site 2 out of 3 in 2usn

Go back to Calcium Binding Sites List in 2usn
Calcium binding site 2 out of 3 in the Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-141803


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 the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-141803 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca260

b:6.3
occ:1.00
 OD1 A:ASP177 2.3 7.8 1.0
O A:ASP141 2.3 7.2 1.0
O A:GLY173 2.3 8.0 1.0
O A:ASN175 2.3 7.0 1.0
O A:HOH307 2.4 9.0 1.0
O A:HOH316 2.5 10.1 1.0
CG A:ASP177 3.3 8.6 1.0
C A:ASP141 3.4 7.0 1.0
C A:GLY173 3.5 8.6 1.0
C A:ASN175 3.6 7.0 1.0
OD2 A:ASP177 3.7 10.4 1.0
C A:ILE174 4.0 9.4 1.0
N A:ASN175 4.1 9.0 1.0
O A:ALA140 4.2 11.6 1.0
CA A:ASP141 4.2 6.8 1.0
N A:ASP177 4.2 7.0 1.0
O A:GLY171 4.3 9.6 1.0
O A:ILE174 4.3 8.5 1.0
N A:ILE174 4.3 9.2 1.0
CA A:ILE174 4.3 9.5 1.0
N A:GLY173 4.4 9.0 1.0
O A:HOH345 4.4 18.6 1.0
OE2 A:GLU139 4.4 24.3 1.0
N A:GLY176 4.4 6.2 1.0
C A:GLY176 4.5 6.3 1.0
N A:ILE142 4.5 6.4 1.0
CA A:GLY176 4.5 6.1 1.0
CA A:GLY173 4.5 8.0 1.0
CB A:ASP177 4.5 8.0 1.0
CA A:ASN175 4.5 8.2 1.0
C A:PRO172 4.6 8.9 1.0
CA A:ILE142 4.7 6.8 1.0
N A:MET143 4.8 6.7 1.0
O A:HOH309 4.8 12.3 1.0
CA A:ASP177 4.8 6.6 1.0
CH2 A:TRP92 4.9 7.1 1.0
CG A:MET143 4.9 6.1 1.0

Calcium binding site 3 out of 3 in 2usn

Go back to Calcium Binding Sites List in 2usn
Calcium binding site 3 out of 3 in the Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-141803


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 the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-141803 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca261

b:19.1
occ:1.00
 OD2 A:ASP107 2.4 18.5 1.0
O A:ASP182 2.4 15.8 1.0
O A:GLU184 2.4 17.3 1.0
O A:HOH331 2.5 19.8 1.0
O A:HOH321 2.6 23.7 0.6
OD1 A:ASP182 2.7 16.5 1.0
OD1 A:ASP107 2.9 21.0 1.0
CG A:ASP107 2.9 19.4 1.0
C A:ASP182 3.5 14.5 1.0
C A:GLU184 3.6 16.3 1.0
CG A:ASP182 3.7 15.9 1.0
CA A:ASP182 4.1 13.5 1.0
N A:GLU184 4.1 14.6 1.0
OG1 A:THR105 4.2 9.7 1.0
CD1 A:TRP186 4.3 9.6 1.0
CB A:ASP107 4.4 15.9 1.0
CA A:GLN185 4.4 18.7 1.0
C A:ASP183 4.4 14.3 1.0
N A:GLN185 4.4 17.7 1.0
CB A:ASP182 4.4 14.7 1.0
N A:ASP183 4.5 14.1 1.0
NE2 A:GLN185 4.5 30.5 1.0
CA A:GLU184 4.6 14.9 1.0
CA A:ASP183 4.6 13.8 1.0
OD2 A:ASP182 4.7 15.8 1.0
N A:TRP186 4.9 17.8 1.0
NE1 A:TRP186 4.9 8.7 1.0
CD A:PRO106 4.9 10.3 1.0

Reference:

B.C.Finzel, E.T.Baldwin, G.L.Bryant Jr., G.F.Hess, J.W.Wilks, C.M.Trepod, J.E.Mott, V.P.Marshall, G.L.Petzold, R.A.Poorman, T.J.O'sullivan, H.J.Schostarez, M.A.Mitchell. Structural Characterizations of Nonpeptidic Thiadiazole Inhibitors of Matrix Metalloproteinases Reveal the Basis For Stromelysin Selectivity. Protein Sci. V. 7 2118 1998.
ISSN: ISSN 0961-8368
PubMed: 9792098
Page generated: Fri Jul 12 17:44:23 2024

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