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Zinc 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
Calcium (Ca) 3 atoms

Zinc Binding Sites:

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

Zinc binding site 1 out of 3 in 1usn

Go back to Zinc Binding Sites List in 1usn
Zinc 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 Zinc with other atoms in the Zn 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:Zn257

b:12.7
occ:1.00
 NE2 A:HIS211 2.0 8.8 1.0
NE2 A:HIS201 2.0 8.8 1.0
NE2 A:HIS205 2.1 9.9 1.0
S2 A:IN9300 2.4 13.0 1.0
CD2 A:HIS211 2.9 10.9 1.0
CE1 A:HIS211 3.0 10.8 1.0
C2 A:IN9300 3.0 13.1 1.0
CE1 A:HIS201 3.0 7.0 1.0
CE1 A:HIS205 3.1 12.7 1.0
CD2 A:HIS201 3.1 9.0 1.0
CD2 A:HIS205 3.2 10.1 1.0
N2 A:IN9300 3.8 12.1 1.0
S1 A:IN9300 3.9 14.3 1.0
O A:HOH305 4.0 20.6 0.8
ND1 A:HIS211 4.0 12.5 1.0
CG A:HIS211 4.1 12.1 1.0
ND1 A:HIS201 4.1 8.0 1.0
ND1 A:HIS205 4.2 9.8 1.0
CG A:HIS201 4.2 6.9 1.0
CG A:HIS205 4.3 11.0 1.0
OE2 A:GLU202 4.6 14.3 1.0
N1 A:IN9300 4.8 14.3 1.0
O A:HOH306 4.8 20.4 0.8
C1 A:IN9300 4.9 15.0 1.0
CE A:MET219 4.9 8.5 1.0

Zinc binding site 2 out of 3 in 1usn

Go back to Zinc Binding Sites List in 1usn
Zinc 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 Zinc with other atoms in the Zn 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:Zn258

b:17.0
occ:1.00
 OD2 A:ASP153 2.0 17.4 1.0
ND1 A:HIS179 2.1 12.7 1.0
NE2 A:HIS151 2.1 13.3 1.0
NE2 A:HIS166 2.2 14.3 1.0
CG A:ASP153 3.0 19.1 1.0
CE1 A:HIS179 3.0 14.5 1.0
CD2 A:HIS151 3.0 12.6 1.0
CD2 A:HIS166 3.1 14.8 1.0
CE1 A:HIS151 3.1 12.1 1.0
CE1 A:HIS166 3.2 14.4 1.0
OD1 A:ASP153 3.2 17.6 1.0
CG A:HIS179 3.2 13.7 1.0
CB A:HIS179 3.7 11.6 1.0
NE2 A:HIS179 4.1 12.8 1.0
O A:TYR155 4.2 19.7 1.0
CG A:HIS151 4.2 12.7 1.0
ND1 A:HIS151 4.2 12.6 1.0
CD2 A:HIS179 4.2 10.5 1.0
OH A:TYR168 4.2 19.3 1.0
CG A:HIS166 4.3 15.5 1.0
ND1 A:HIS166 4.3 16.2 1.0
CB A:ASP153 4.3 20.4 1.0
CZ A:PHE157 4.6 16.5 1.0
CE1 A:TYR168 4.6 18.0 1.0
CE2 A:PHE157 4.8 17.2 1.0
CZ A:TYR168 4.9 17.1 1.0

Zinc binding site 3 out of 3 in 1usn

Go back to Zinc Binding Sites List in 1usn
Zinc 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 Zinc with other atoms in the Zn 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:Zn262

b:12.9
occ:0.33
 NE2 A:HIS96 2.1 11.8 1.0
O A:HOH263 2.4 22.3 0.3
CE1 A:HIS96 3.0 10.9 1.0
CD2 A:HIS96 3.3 10.4 1.0
O A:HOH264 3.6 23.8 1.0
ND1 A:HIS96 4.2 11.7 1.0
CG A:HIS96 4.4 12.8 1.0
CB A:LYS94 4.9 18.1 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: Wed Oct 16 19:36:49 2024

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