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Calcium in PDB 1usn: Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372

Enzymatic activity of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372

All present enzymatic activity of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372:
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-142372, PDB code: 1usn 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 / 1.80
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 72.120, 72.120, 192.060, 90.00, 90.00, 120.00
R / Rfree (%) n/a / n/a

Other elements in 1usn:

The structure of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372 also contains other interesting chemical elements:

Fluorine (F) 5 atoms
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-142372 (pdb code 1usn). 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-142372, PDB code: 1usn:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 1usn

Go back to Calcium Binding Sites List in 1usn
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-142372


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-142372 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca259

b:19.2
occ:1.00
 OD1 A:ASP158 2.2 18.8 1.0
OE2 A:GLU184 2.3 21.0 1.0
O A:GLY159 2.3 24.0 1.0
O A:VAL163 2.4 17.5 1.0
O A:GLY161 2.4 23.2 1.0
OD2 A:ASP181 2.4 16.3 1.0
CG A:ASP158 3.4 19.7 1.0
CG A:ASP181 3.5 15.7 1.0
C A:GLY161 3.5 23.9 1.0
CD A:GLU184 3.6 19.6 1.0
C A:GLY159 3.6 24.1 1.0
C A:VAL163 3.6 16.8 1.0
N A:GLY161 3.9 24.9 1.0
N A:VAL163 4.0 18.8 1.0
OD2 A:ASP158 4.0 22.1 1.0
C A:PRO160 4.2 25.4 1.0
N A:GLY159 4.2 22.1 1.0
CA A:GLY161 4.2 23.7 1.0
CB A:ASP181 4.3 15.1 1.0
OE1 A:GLU184 4.3 20.9 1.0
C A:ASP158 4.3 22.1 1.0
CA A:VAL163 4.3 16.1 1.0
OD1 A:ASP181 4.3 14.6 1.0
CG A:GLU184 4.4 19.0 1.0
N A:PRO160 4.4 24.9 1.0
C A:ASN162 4.5 21.3 1.0
N A:ASP158 4.5 19.8 1.0
CA A:PRO160 4.5 25.4 1.0
CA A:GLY159 4.5 22.9 1.0
N A:ASN162 4.6 24.5 1.0
CB A:ASP158 4.6 20.2 1.0
N A:LEU164 4.6 15.5 1.0
CA A:ASP158 4.7 21.0 1.0
O A:ASP158 4.7 24.0 1.0
O A:HOH392 4.7 23.1 0.6
CB A:VAL163 4.7 13.1 1.0
O A:PRO160 4.8 26.1 1.0
CA A:LEU164 4.8 14.9 1.0
CA A:ASN162 4.9 23.5 1.0

Calcium binding site 2 out of 3 in 1usn

Go back to Calcium Binding Sites List in 1usn
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-142372


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-142372 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca260

b:15.0
occ:1.00
 O A:HOH307 2.3 18.0 1.0
O A:GLY173 2.3 16.2 1.0
OD1 A:ASP177 2.3 13.4 1.0
O A:ASN175 2.4 12.6 1.0
O A:ASP141 2.4 13.8 1.0
O A:HOH316 2.5 14.0 1.0
CG A:ASP177 3.4 12.0 1.0
C A:GLY173 3.5 16.1 1.0
C A:ASP141 3.5 12.3 1.0
C A:ASN175 3.6 11.1 1.0
OD2 A:ASP177 3.8 12.2 1.0
C A:ILE174 4.1 13.9 1.0
N A:ASP177 4.1 10.1 1.0
O A:ILE174 4.2 13.1 1.0
N A:ASN175 4.3 13.5 1.0
O A:ALA140 4.3 18.6 1.0
CA A:ASP141 4.4 13.2 1.0
O A:HOH345 4.4 22.0 1.0
N A:ILE174 4.4 15.2 1.0
CA A:GLY173 4.5 16.2 1.0
N A:GLY173 4.5 15.9 1.0
O A:GLY171 4.5 17.0 1.0
CA A:ILE174 4.5 14.3 1.0
N A:GLY176 4.5 9.8 1.0
N A:ILE142 4.5 12.7 1.0
OE2 A:GLU139 4.5 34.0 1.0
CA A:ASN175 4.5 12.6 1.0
CB A:ASP177 4.5 9.3 1.0
C A:GLY176 4.5 10.8 1.0
CA A:GLY176 4.6 10.0 1.0
CA A:ILE142 4.7 13.5 1.0
CA A:ASP177 4.7 10.4 1.0
O A:HOH309 4.8 18.1 0.8
N A:MET143 4.8 12.5 1.0
C A:PRO172 4.9 15.9 1.0
CH2 A:TRP92 5.0 11.7 1.0

Calcium binding site 3 out of 3 in 1usn

Go back to Calcium Binding Sites List in 1usn
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-142372


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-142372 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca261

b:19.8
occ:1.00
 O A:ASP182 2.2 16.7 1.0
O A:GLU184 2.5 19.9 1.0
OD2 A:ASP107 2.5 18.9 1.0
OD1 A:ASP107 2.5 21.1 1.0
O A:HOH331 2.5 15.6 0.8
O A:HOH321 2.6 20.4 0.8
OD1 A:ASP182 2.6 19.9 1.0
CG A:ASP107 2.9 19.6 1.0
C A:ASP182 3.4 16.6 1.0
C A:GLU184 3.7 19.0 1.0
CG A:ASP182 3.7 18.0 1.0
CA A:ASP182 4.1 16.1 1.0
OG1 A:THR105 4.1 13.7 1.0
N A:GLU184 4.2 18.4 1.0
CD1 A:TRP186 4.3 16.6 1.0
N A:ASP183 4.4 16.6 1.0
CB A:ASP107 4.4 18.4 1.0
CA A:GLN185 4.4 20.6 1.0
CB A:ASP182 4.4 16.6 1.0
C A:ASP183 4.5 19.0 1.0
N A:GLN185 4.5 20.7 1.0
CA A:ASP183 4.6 17.3 1.0
CA A:GLU184 4.7 18.8 1.0
OD2 A:ASP182 4.7 20.9 1.0
N A:TRP186 4.7 19.9 1.0
NE1 A:TRP186 4.8 15.3 1.0
NE2 A:GLN185 4.9 36.3 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: Thu Jul 11 23:38:11 2024

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