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Calcium 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

Other elements in 1hfs:

The structure of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004 also contains other interesting chemical elements:

Fluorine (F) 1 atom
Zinc (Zn) 2 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 the N-Carboxy-Alkyl Inhibitor L-764,004 (pdb code 1hfs). 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 the N-Carboxy-Alkyl Inhibitor L-764,004, PDB code: 1hfs:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 1hfs

Go back to Calcium Binding Sites List in 1hfs
Calcium binding site 1 out of 3 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 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 the N-Carboxy-Alkyl Inhibitor L-764,004 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca259

b:14.4
occ:1.00
 O A:GLY159 2.3 15.2 1.0
O A:GLY161 2.3 12.7 1.0
O A:VAL163 2.3 12.1 1.0
OE2 A:GLU184 2.4 16.2 1.0
OD2 A:ASP181 2.4 12.3 1.0
OD1 A:ASP158 2.5 13.6 1.0
CG A:ASP181 3.4 10.9 1.0
C A:VAL163 3.5 11.3 1.0
C A:GLY159 3.5 15.1 1.0
C A:GLY161 3.5 13.6 1.0
CD A:GLU184 3.6 15.4 1.0
CG A:ASP158 3.7 14.6 1.0
N A:GLY161 3.9 14.4 1.0
CB A:ASP181 4.0 11.2 1.0
N A:VAL163 4.0 11.5 1.0
N A:GLY159 4.1 14.4 1.0
C A:PRO160 4.1 15.2 1.0
C A:ASP158 4.3 15.7 1.0
CA A:GLY161 4.3 14.4 1.0
CA A:VAL163 4.3 11.6 1.0
OD1 A:ASP181 4.3 11.6 1.0
OE1 A:GLU184 4.3 15.4 1.0
OD2 A:ASP158 4.3 16.5 1.0
C A:ASN162 4.4 12.9 1.0
N A:ASP158 4.4 15.6 1.0
CA A:GLY159 4.4 14.7 1.0
N A:PRO160 4.4 15.9 1.0
N A:LEU164 4.5 10.2 1.0
CA A:PRO160 4.5 15.5 1.0
O A:PRO160 4.5 16.6 1.0
CG A:GLU184 4.5 13.4 1.0
N A:ASN162 4.6 14.0 1.0
CA A:LEU164 4.6 10.8 1.0
O A:HOH485 4.6 36.4 1.0
O A:ASP158 4.7 16.6 1.0
CA A:ASP158 4.7 15.3 1.0
CB A:ASP158 4.8 14.5 1.0
CB A:VAL163 4.8 10.4 1.0
CA A:ASN162 4.8 14.4 1.0
CB A:ASN162 4.8 15.1 1.0
O A:ASN162 4.9 14.1 1.0

Calcium binding site 2 out of 3 in 1hfs

Go back to Calcium Binding Sites List in 1hfs
Calcium binding site 2 out of 3 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 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 the N-Carboxy-Alkyl Inhibitor L-764,004 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca260

b:15.6
occ:1.00
 O A:HOH312 2.3 17.9 1.0
O A:HOH306 2.3 11.5 1.0
O A:GLY173 2.4 17.1 1.0
O A:ASP141 2.4 13.2 1.0
O A:ASN175 2.4 13.2 1.0
OD1 A:ASP177 2.6 13.4 1.0
CG A:ASP177 3.5 12.1 1.0
C A:ASP141 3.5 11.9 1.0
C A:ASN175 3.6 13.6 1.0
C A:GLY173 3.6 16.4 1.0
OD2 A:ASP177 3.9 13.8 1.0
C A:ILE174 4.1 15.3 1.0
N A:ASP177 4.1 12.0 1.0
O A:ALA140 4.1 14.9 1.0
N A:ASN175 4.2 14.1 1.0
O A:ILE174 4.2 14.5 1.0
CA A:ASP141 4.2 12.3 1.0
O A:GLY171 4.3 17.3 1.0
N A:GLY173 4.4 16.4 1.0
C A:GLY176 4.4 12.0 1.0
CA A:GLY176 4.4 12.1 1.0
O A:HOH328 4.4 21.0 1.0
N A:GLY176 4.4 11.9 1.0
CA A:GLY173 4.5 16.8 1.0
N A:ILE174 4.5 15.9 1.0
CA A:ASN175 4.5 14.5 1.0
CA A:ILE174 4.5 16.1 1.0
N A:ILE142 4.5 10.6 1.0
C A:PRO172 4.6 17.1 1.0
CB A:ASP177 4.7 10.9 1.0
O A:HOH324 4.7 21.7 1.0
OE2 A:GLU139 4.8 36.2 1.0
CA A:ILE142 4.8 11.6 1.0
CA A:ASP177 4.8 12.3 1.0
N A:MET143 4.8 11.1 1.0
CH2 A:TRP92 4.8 14.4 1.0
O A:HOH405 4.8 35.6 1.0
O A:PRO172 4.9 17.3 1.0
CG A:MET143 5.0 12.2 1.0

Calcium binding site 3 out of 3 in 1hfs

Go back to Calcium Binding Sites List in 1hfs
Calcium binding site 3 out of 3 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 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 the N-Carboxy-Alkyl Inhibitor L-764,004 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca261

b:16.5
occ:1.00
 O A:ASP182 2.3 13.5 1.0
O A:HOH332 2.3 19.7 1.0
O A:HOH313 2.3 20.4 1.0
O A:GLU184 2.5 13.4 1.0
OD2 A:ASP107 2.5 15.1 1.0
OD1 A:ASP182 2.6 12.9 1.0
OD1 A:ASP107 2.7 15.0 1.0
CG A:ASP107 2.9 13.3 1.0
C A:ASP182 3.3 13.7 1.0
CG A:ASP182 3.5 11.7 1.0
C A:GLU184 3.6 13.2 1.0
CA A:ASP182 3.9 13.0 1.0
OG1 A:THR105 4.1 14.3 1.0
CB A:ASP182 4.2 11.3 1.0
N A:GLU184 4.2 13.5 1.0
OE1 A:GLN185 4.3 26.2 1.0
CA A:GLN185 4.3 14.2 1.0
O A:HOH402 4.4 64.8 1.0
N A:ASP183 4.4 13.2 1.0
N A:GLN185 4.4 14.7 1.0
OD2 A:ASP182 4.4 15.2 1.0
CD1 A:TRP186 4.4 11.5 1.0
C A:ASP183 4.4 14.2 1.0
CB A:ASP107 4.4 13.6 1.0
O A:HOH385 4.5 50.6 1.0
O A:HOH372 4.6 36.1 1.0
CA A:ASP183 4.6 13.9 1.0
CA A:GLU184 4.6 13.1 1.0
O A:HOH412 4.7 29.0 1.0
N A:TRP186 4.7 12.8 1.0
O A:HOH413 4.9 38.7 1.0
NE1 A:TRP186 5.0 12.2 1.0
O A:ASP183 5.0 15.1 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: Thu Jul 11 10:02:01 2024

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