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Zinc in PDB 1hfs: Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004

Enzymatic activity of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004

All present enzymatic activity of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004:
3.4.24.17;

Protein crystallography data

The structure of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004, PDB code: 1hfs was solved by J.W.Becker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.70
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 84.140, 85.350, 55.260, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 21.7

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004 (pdb code 1hfs). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004, PDB code: 1hfs:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 1hfs

Go back to Zinc Binding Sites List in 1hfs
Zinc binding site 1 out of 2 in the Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004


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 the N-Carboxy-Alkyl Inhibitor L-764,004 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn257

b:13.9
occ:1.00
O5 A:L04256 1.8 14.2 1.0
NE2 A:HIS211 1.8 13.4 1.0
NE2 A:HIS201 1.9 12.3 1.0
NE2 A:HIS205 1.9 11.2 1.0
C3 A:L04256 2.6 12.5 1.0
O4 A:L04256 2.6 15.6 1.0
CE1 A:HIS211 2.8 12.2 1.0
CE1 A:HIS201 2.9 11.0 1.0
CD2 A:HIS211 2.9 11.3 1.0
CD2 A:HIS205 3.0 10.4 1.0
CD2 A:HIS201 3.0 11.2 1.0
CE1 A:HIS205 3.0 10.2 1.0
ND1 A:HIS211 4.0 13.4 1.0
CG A:HIS211 4.0 12.6 1.0
ND1 A:HIS201 4.1 11.6 1.0
C2 A:L04256 4.1 12.2 1.0
ND1 A:HIS205 4.1 10.0 1.0
CG A:HIS201 4.1 11.4 1.0
CG A:HIS205 4.1 9.9 1.0
O A:HOH323 4.2 12.1 1.0
C9 A:L04256 4.4 14.1 1.0
O A:HOH301 4.6 11.3 1.0
C18 A:L04256 4.7 10.6 1.0
OE2 A:GLU202 4.7 13.4 1.0
C1 A:L04256 4.8 11.2 1.0
CE A:MET219 4.8 11.7 1.0
C7 A:L04256 4.8 12.8 1.0
O A:HOH329 5.0 29.0 1.0
C23 A:L04256 5.0 11.4 1.0

Zinc binding site 2 out of 2 in 1hfs

Go back to Zinc Binding Sites List in 1hfs
Zinc binding site 2 out of 2 in the Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004


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 the N-Carboxy-Alkyl Inhibitor L-764,004 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn258

b:15.5
occ:1.00
NE2 A:HIS166 1.8 13.3 1.0
NE2 A:HIS151 1.8 15.0 1.0
OD2 A:ASP153 2.0 17.0 1.0
ND1 A:HIS179 2.0 13.7 1.0
CE1 A:HIS166 2.7 12.1 1.0
CE1 A:HIS151 2.9 13.2 1.0
CD2 A:HIS151 2.9 12.6 1.0
CG A:ASP153 2.9 15.7 1.0
CE1 A:HIS179 2.9 13.1 1.0
CD2 A:HIS166 2.9 11.5 1.0
CG A:HIS179 3.1 12.4 1.0
OD1 A:ASP153 3.2 15.1 1.0
CB A:HIS179 3.5 11.2 1.0
ND1 A:HIS166 3.9 11.3 1.0
OH A:TYR168 4.0 13.4 1.0
ND1 A:HIS151 4.0 12.6 1.0
CG A:HIS151 4.0 13.8 1.0
CG A:HIS166 4.0 11.8 1.0
NE2 A:HIS179 4.1 12.8 1.0
O A:TYR155 4.2 16.6 1.0
CD2 A:HIS179 4.2 11.4 1.0
CB A:ASP153 4.3 17.2 1.0
CE1 A:TYR168 4.5 12.5 1.0
CZ A:PHE157 4.5 12.9 1.0
CE2 A:PHE157 4.6 13.0 1.0
O A:HOH336 4.7 32.0 1.0
CZ A:TYR168 4.7 13.3 1.0
CA A:HIS179 5.0 11.3 1.0

Reference:

C.K.Esser, R.L.Bugianesi, C.G.Caldwell, K.T.Chapman, P.L.Durette, N.N.Girotra, I.E.Kopka, T.J.Lanza, D.A.Levorse, M.Maccoss, K.A.Owens, M.M.Ponpipom, J.P.Simeone, R.K.Harrison, L.Niedzwiecki, J.W.Becker, A.I.Marcy, M.G.Axel, A.J.Christen, J.Mcdonnell, V.L.Moore, J.M.Olszewski, C.Saphos, D.M.Visco, F.Shen, A.Colletti, P.A.Krieter, W.K.Hagmann. Inhibition of Stromelysin-1 (Mmp-3) By P1'-Biphenylylethyl Carboxyalkyl Dipeptides. J.Med.Chem. V. 40 1026 1997.
ISSN: ISSN 0022-2623
PubMed: 9083493
DOI: 10.1021/JM960465T
Page generated: Fri Sep 25 21:50:31 2020
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