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Fluorine 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:

Calcium (Ca) 3 atoms
Zinc (Zn) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 5 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in 1usn

Go back to Fluorine Binding Sites List in 1usn
Fluorine binding site 1 out of 5 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 Fluorine with other atoms in the F 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:F300

b:20.6
occ:1.00
F10 A:IN9300 0.0 20.6 1.0
C10 A:IN9300 1.4 19.7 1.0
C11 A:IN9300 2.3 21.6 1.0
C9 A:IN9300 2.4 21.3 1.0
F11 A:IN9300 2.7 20.5 1.0
C7 A:IN9300 2.8 19.8 1.0
N4 A:IN9300 3.2 15.9 1.0
CE2 A:TYR168 3.5 18.2 1.0
C12 A:IN9300 3.6 22.1 1.0
C3 A:IN9300 3.6 14.6 1.0
C5 A:IN9300 3.6 17.8 1.0
C8 A:IN9300 3.6 22.6 1.0
CZ A:TYR168 3.7 17.1 1.0
N3 A:IN9300 3.8 15.5 1.0
O A:ALA167 3.8 14.0 1.0
CD2 A:TYR168 3.8 17.5 1.0
OH A:TYR168 4.1 19.3 1.0
C13 A:IN9300 4.1 23.4 1.0
CD2 A:TYR155 4.2 22.3 1.0
CE2 A:TYR155 4.2 24.3 1.0
CE1 A:TYR168 4.3 18.0 1.0
CB A:HIS166 4.3 12.7 1.0
CG A:HIS166 4.4 15.5 1.0
O1 A:IN9300 4.4 14.2 1.0
CG A:TYR168 4.4 17.1 1.0
C A:ALA167 4.6 13.5 1.0
CD1 A:TYR168 4.6 18.1 1.0
C6 A:IN9300 4.6 18.9 1.0
O2 A:IN9300 4.7 20.8 1.0
F12 A:IN9300 4.7 21.2 1.0
CD2 A:HIS166 4.8 14.8 1.0
C1 A:IN9300 4.8 15.0 1.0
F8 A:IN9300 4.8 22.2 1.0
CG A:TYR155 4.9 22.8 1.0
N A:ALA167 4.9 13.6 1.0
ND1 A:HIS166 4.9 16.2 1.0

Fluorine binding site 2 out of 5 in 1usn

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Fluorine binding site 2 out of 5 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 Fluorine with other atoms in the F 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:F300

b:20.5
occ:1.00
F11 A:IN9300 0.0 20.5 1.0
C11 A:IN9300 1.4 21.6 1.0
C12 A:IN9300 2.3 22.1 1.0
C10 A:IN9300 2.4 19.7 1.0
F12 A:IN9300 2.7 21.2 1.0
F10 A:IN9300 2.7 20.6 1.0
O A:HOH320 3.1 21.6 0.8
ND1 A:HIS166 3.1 16.2 1.0
CG A:HIS166 3.3 15.5 1.0
CB A:HIS166 3.5 12.7 1.0
CG A:TYR155 3.5 22.8 1.0
C13 A:IN9300 3.6 23.4 1.0
C9 A:IN9300 3.6 21.3 1.0
CD2 A:TYR155 3.7 22.3 1.0
CB A:TYR155 3.7 21.4 1.0
CE1 A:HIS166 3.8 14.4 1.0
CD1 A:TYR155 4.1 24.0 1.0
C8 A:IN9300 4.1 22.6 1.0
CD2 A:HIS166 4.2 14.8 1.0
CE2 A:TYR155 4.3 24.3 1.0
NE2 A:HIS166 4.4 14.3 1.0
CE1 A:TYR155 4.6 25.3 1.0
F13 A:IN9300 4.7 25.6 1.0
CZ A:TYR155 4.7 24.7 1.0
C7 A:IN9300 4.9 19.8 1.0
CA A:HIS166 5.0 13.1 1.0
N3 A:IN9300 5.0 15.5 1.0
OH A:TYR168 5.0 19.3 1.0

Fluorine binding site 3 out of 5 in 1usn

Go back to Fluorine Binding Sites List in 1usn
Fluorine binding site 3 out of 5 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 Fluorine with other atoms in the F 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:F300

b:21.2
occ:1.00
F12 A:IN9300 0.0 21.2 1.0
C12 A:IN9300 1.4 22.1 1.0
C13 A:IN9300 2.4 23.4 1.0
C11 A:IN9300 2.4 21.6 1.0
F11 A:IN9300 2.7 20.5 1.0
F13 A:IN9300 2.7 25.6 1.0
CD1 A:TYR155 3.4 24.0 1.0
O A:HOH320 3.5 21.6 0.8
C10 A:IN9300 3.6 19.7 1.0
C8 A:IN9300 3.6 22.6 1.0
CE1 A:TYR155 3.6 25.3 1.0
CG A:TYR155 3.9 22.8 1.0
C9 A:IN9300 4.1 21.3 1.0
CZ A:TYR155 4.3 24.7 1.0
CB A:TYR155 4.4 21.4 1.0
CD2 A:TYR155 4.5 22.3 1.0
CE2 A:TYR155 4.6 24.3 1.0
F8 A:IN9300 4.7 22.2 1.0
F10 A:IN9300 4.7 20.6 1.0

Fluorine binding site 4 out of 5 in 1usn

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Fluorine binding site 4 out of 5 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 Fluorine with other atoms in the F binding site number 4 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:F300

b:25.6
occ:1.00
F13 A:IN9300 0.0 25.6 1.0
C13 A:IN9300 1.4 23.4 1.0
C12 A:IN9300 2.4 22.1 1.0
C8 A:IN9300 2.4 22.6 1.0
F12 A:IN9300 2.7 21.2 1.0
F8 A:IN9300 2.7 22.2 1.0
C11 A:IN9300 3.6 21.6 1.0
C9 A:IN9300 3.6 21.3 1.0
CE1 A:TYR155 3.8 25.3 1.0
O A:HOH380 3.9 28.2 0.8
CZ A:TYR155 4.1 24.7 1.0
OH A:TYR155 4.1 24.8 1.0
C10 A:IN9300 4.1 19.7 1.0
CD1 A:TYR155 4.6 24.0 1.0
F11 A:IN9300 4.7 20.5 1.0
C7 A:IN9300 4.9 19.8 1.0
CE2 A:TYR155 4.9 24.3 1.0

Fluorine binding site 5 out of 5 in 1usn

Go back to Fluorine Binding Sites List in 1usn
Fluorine binding site 5 out of 5 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 Fluorine with other atoms in the F binding site number 5 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:F300

b:22.2
occ:1.00
F8 A:IN9300 0.0 22.2 1.0
C8 A:IN9300 1.4 22.6 1.0
C13 A:IN9300 2.4 23.4 1.0
C9 A:IN9300 2.4 21.3 1.0
F13 A:IN9300 2.7 25.6 1.0
C7 A:IN9300 2.9 19.8 1.0
O A:HOH409 3.3 21.6 0.4
C5 A:IN9300 3.5 17.8 1.0
C12 A:IN9300 3.6 22.1 1.0
C10 A:IN9300 3.7 19.7 1.0
OH A:TYR155 3.7 24.8 1.0
O A:HOH380 4.1 28.2 0.8
C11 A:IN9300 4.1 21.6 1.0
O1 A:IN9300 4.3 14.2 1.0
CZ A:TYR155 4.3 24.7 1.0
C6 A:IN9300 4.5 18.9 1.0
N4 A:IN9300 4.5 15.9 1.0
N5 A:IN9300 4.6 20.7 1.0
F12 A:IN9300 4.7 21.2 1.0
F10 A:IN9300 4.8 20.6 1.0
C3 A:IN9300 4.8 14.6 1.0
CE2 A:TYR155 4.8 24.3 1.0
CE1 A:TYR155 4.9 25.3 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: Wed Jul 31 13:03:05 2024

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