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Calcium in PDB 1caq: X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity

Enzymatic activity of X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity

All present enzymatic activity of X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity:
3.4.24.17;

Protein crystallography data

The structure of X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity, PDB code: 1caq was solved by A.G.Pavlovsky, M.G.Williams, Q.-Z.Ye, D.F.Ortwine, C.F.Purchase Ii, A.D.White, V.Dhanaraj, B.D.Roth, L.L.Johnson, D.Hupe, C.Humblet, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 1.80
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 69.000, 69.000, 77.800, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 22.5

Other elements in 1caq:

The structure of X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity (pdb code 1caq). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity, PDB code: 1caq:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 1caq

Go back to Calcium Binding Sites List in 1caq
Calcium binding site 1 out of 3 in the X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca303

b:13.1
occ:1.00
 O A:GLY159 2.4 12.4 1.0
O A:VAL163 2.4 12.0 1.0
OE2 A:GLU184 2.4 12.4 1.0
OD1 A:ASP158 2.4 14.8 1.0
O A:GLY161 2.5 14.9 1.0
OD2 A:ASP181 2.5 10.4 1.0
CG A:ASP181 3.4 9.2 1.0
C A:VAL163 3.5 11.5 1.0
C A:GLY159 3.6 11.4 1.0
C A:GLY161 3.6 14.3 1.0
CD A:GLU184 3.6 12.9 1.0
CG A:ASP158 3.6 15.3 1.0
N A:GLY161 3.9 12.8 1.0
CB A:ASP181 4.1 7.8 1.0
N A:VAL163 4.1 12.3 1.0
N A:GLY159 4.1 9.7 1.0
C A:PRO160 4.2 12.6 1.0
OD2 A:ASP158 4.3 17.2 1.0
OD1 A:ASP181 4.3 10.3 1.0
C A:ASP158 4.3 12.7 1.0
N A:ASP158 4.3 11.3 1.0
OE1 A:GLU184 4.3 14.6 1.0
CA A:VAL163 4.4 12.7 1.0
CA A:GLY161 4.4 13.8 1.0
C A:ASN162 4.4 13.8 1.0
CA A:PRO160 4.5 12.9 1.0
CA A:GLY159 4.5 10.3 1.0
N A:PRO160 4.5 12.8 1.0
N A:LEU164 4.5 11.7 1.0
CG A:GLU184 4.6 9.6 1.0
CA A:ASP158 4.6 12.3 1.0
CA A:LEU164 4.6 9.0 1.0
N A:ASN162 4.7 13.6 1.0
O A:PRO160 4.7 12.3 1.0
O A:ASP158 4.7 13.3 1.0
CB A:ASP158 4.7 11.8 1.0
O A:HOH550 4.7 21.7 1.0
CA A:ASN162 4.8 14.1 1.0
CB A:VAL163 4.9 14.2 1.0
O A:ASN162 4.9 18.2 1.0
CB A:ASN162 4.9 17.4 1.0

Calcium binding site 2 out of 3 in 1caq

Go back to Calcium Binding Sites List in 1caq
Calcium binding site 2 out of 3 in the X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca304

b:13.6
occ:1.00
 O A:GLY173 2.4 10.9 1.0
O A:ASP141 2.4 10.3 1.0
O A:ASN175 2.5 8.9 1.0
OD1 A:ASP177 2.5 10.5 1.0
O A:HOH575 2.6 13.5 1.0
O A:HOH574 2.6 10.9 1.0
CG A:ASP177 3.4 9.6 1.0
C A:ASP141 3.5 10.9 1.0
C A:GLY173 3.6 13.1 1.0
C A:ASN175 3.6 9.4 1.0
OD2 A:ASP177 3.8 9.3 1.0
N A:ASP177 4.1 8.6 1.0
O A:ALA140 4.1 12.6 1.0
C A:ILE174 4.2 12.6 1.0
CA A:ASP141 4.3 9.6 1.0
N A:GLY173 4.3 11.6 1.0
N A:ASN175 4.3 9.9 1.0
CA A:GLY176 4.3 8.8 1.0
C A:GLY176 4.4 8.7 1.0
O A:GLY171 4.4 9.9 1.0
O A:ILE174 4.4 11.1 1.0
CA A:GLY173 4.4 12.3 1.0
N A:GLY176 4.5 8.7 1.0
N A:ILE142 4.5 10.3 1.0
CA A:ASN175 4.5 10.6 1.0
N A:ILE174 4.5 13.2 1.0
CA A:ILE174 4.6 14.6 1.0
CB A:ASP177 4.6 8.0 1.0
O A:HOH516 4.6 15.3 1.0
N A:MET143 4.6 10.8 1.0
C A:PRO172 4.6 12.2 1.0
CA A:ILE142 4.7 10.4 1.0
CA A:ASP177 4.7 9.1 1.0
CG A:MET143 4.8 8.1 1.0
O A:PRO172 4.9 13.3 1.0

Calcium binding site 3 out of 3 in 1caq

Go back to Calcium Binding Sites List in 1caq
Calcium binding site 3 out of 3 in the X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca305

b:34.7
occ:1.00
 OD2 A:ASP107 2.6 10.5 1.0
OD1 A:ASP182 2.6 11.8 1.0
O A:ASP182 2.6 8.9 1.0
O A:GLU184 2.6 13.3 1.0
O A:HOH576 2.7 55.9 1.0
CG A:ASP107 3.2 10.6 1.0
OD1 A:ASP107 3.2 10.3 1.0
C A:ASP182 3.3 8.3 1.0
CG A:ASP182 3.5 10.0 1.0
CA A:ASP182 3.6 8.1 1.0
OG1 A:THR105 3.8 7.4 1.0
O A:HOH503 3.8 9.6 1.0
C A:GLU184 3.8 12.9 1.0
CB A:ASP182 4.0 7.9 1.0
CD1 A:TRP186 4.1 9.2 1.0
N A:ASP183 4.4 8.4 1.0
N A:GLU184 4.4 10.6 1.0
CD A:PRO106 4.4 9.2 1.0
OD2 A:ASP182 4.5 9.6 1.0
CA A:GLN185 4.6 15.5 1.0
CB A:ASP107 4.6 8.5 1.0
NE1 A:TRP186 4.6 8.0 1.0
C A:ASP183 4.6 10.5 1.0
N A:GLN185 4.7 14.1 1.0
CA A:ASP183 4.7 9.9 1.0
CA A:GLU184 4.8 11.3 1.0
N A:TRP186 4.9 12.0 1.0

Reference:

A.G.Pavlovsky, M.G.Williams, Q.Z.Ye, D.F.Ortwine, C.F.Purchase Ii, A.D.White, V.Dhanaraj, B.D.Roth, L.L.Johnson, D.Hupe, C.Humblet, T.L.Blundell. X-Ray Structure of Human Stromelysin Catalytic Domain Complexed with Nonpeptide Inhibitors: Implications For Inhibitor Selectivity. Protein Sci. V. 8 1455 1999.
ISSN: ISSN 0961-8368
PubMed: 10422833
Page generated: Thu Jul 11 06:54:17 2024

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