Atomistry » Calcium » PDB 3eqf-3f45 » 3f17
Atomistry »
  Calcium »
    PDB 3eqf-3f45 »
      3f17 »

Calcium in PDB 3f17: Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-(2-Nitroso-2-Oxoethyl) Biphenyl-4-Sulfonamide

Enzymatic activity of Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-(2-Nitroso-2-Oxoethyl) Biphenyl-4-Sulfonamide

All present enzymatic activity of Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-(2-Nitroso-2-Oxoethyl) Biphenyl-4-Sulfonamide:
3.4.24.65;

Protein crystallography data

The structure of Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-(2-Nitroso-2-Oxoethyl) Biphenyl-4-Sulfonamide, PDB code: 3f17 was solved by V.Calderone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.59 / 1.10
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 51.636, 60.250, 54.220, 90.00, 115.44, 90.00
R / Rfree (%) 17 / 18.1

Other elements in 3f17:

The structure of Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-(2-Nitroso-2-Oxoethyl) Biphenyl-4-Sulfonamide also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-(2-Nitroso-2-Oxoethyl) Biphenyl-4-Sulfonamide (pdb code 3f17). 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 MMP12 Complexed with the Inhibitor N-(2-Nitroso-2-Oxoethyl) Biphenyl-4-Sulfonamide, PDB code: 3f17:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 3f17

Go back to Calcium Binding Sites List in 3f17
Calcium binding site 1 out of 3 in the Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-(2-Nitroso-2-Oxoethyl) Biphenyl-4-Sulfonamide


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 MMP12 Complexed with the Inhibitor N-(2-Nitroso-2-Oxoethyl) Biphenyl-4-Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca266

b:13.2
occ:1.00
 O A:HOH66 2.3 17.6 1.0
O A:GLY192 2.3 8.2 1.0
O A:GLY190 2.4 14.4 1.0
O A:ASP158 2.5 8.3 1.0
O A:HOH12 2.5 9.1 1.0
OD2 A:ASP194 2.6 9.3 1.0
CG A:ASP194 3.5 8.2 1.0
C A:GLY192 3.5 7.8 1.0
C A:ASP158 3.5 7.3 1.0
C A:GLY190 3.6 13.5 1.0
C A:ILE191 3.9 11.4 1.0
OD1 A:ASP194 3.9 9.0 1.0
O A:ALA157 4.0 9.8 1.0
N A:GLY192 4.0 9.8 1.0
O A:ILE191 4.0 9.9 1.0
O A:HOH44 4.2 16.8 1.0
CA A:ILE191 4.3 13.8 1.0
N A:ASP194 4.3 6.3 1.0
CA A:GLY192 4.3 8.8 1.0
CA A:ASP158 4.3 7.5 1.0
N A:ILE191 4.4 13.3 1.0
O A:HOH412 4.4 25.0 1.0
N A:ILE159 4.4 6.5 1.0
N A:GLY193 4.5 7.2 1.0
O A:GLY188 4.5 11.6 1.0
CA A:ILE159 4.6 6.4 1.0
CA A:GLY193 4.6 6.8 1.0
CA A:GLY190 4.6 13.7 1.0
N A:GLY190 4.7 13.5 1.0
N A:LEU160 4.7 6.5 1.0
C A:GLY193 4.7 6.5 1.0
CB A:ASP194 4.7 7.0 1.0
CA A:ASP194 4.9 6.6 1.0
O A:HOH27 4.9 10.8 1.0
C A:ALA157 4.9 8.9 1.0
C A:SER189 5.0 13.4 1.0

Calcium binding site 2 out of 3 in 3f17

Go back to Calcium Binding Sites List in 3f17
Calcium binding site 2 out of 3 in the Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-(2-Nitroso-2-Oxoethyl) Biphenyl-4-Sulfonamide


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 MMP12 Complexed with the Inhibitor N-(2-Nitroso-2-Oxoethyl) Biphenyl-4-Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca267

b:6.7
occ:1.00
 O A:GLU199 2.3 7.1 1.0
O A:HOH6 2.4 8.1 1.0
OD2 A:ASP124 2.4 6.4 1.0
O A:HOH13 2.4 8.3 1.0
OE2 A:GLU199 2.4 6.7 1.0
O A:GLU201 2.4 7.2 1.0
OD1 A:ASP124 2.6 6.8 1.0
CG A:ASP124 2.8 6.1 1.0
C A:GLU199 3.4 7.2 1.0
CD A:GLU199 3.5 6.5 1.0
C A:GLU201 3.6 7.0 1.0
CG A:GLU199 3.9 7.0 1.0
CA A:GLU199 4.1 6.8 1.0
OG1 A:THR122 4.2 6.3 1.0
CA A:PHE202 4.2 7.4 1.0
CB A:ASP124 4.3 6.1 1.0
N A:PHE202 4.4 7.3 1.0
N A:GLU201 4.4 7.5 1.0
CD1 A:TRP203 4.5 6.2 1.0
N A:ASP200 4.5 7.6 1.0
C A:ASP200 4.5 8.2 1.0
OE1 A:GLU199 4.6 7.4 1.0
CB A:GLU199 4.6 6.8 1.0
CA A:ASP200 4.7 8.2 1.0
CA A:GLU201 4.7 7.4 1.0
O A:HOH23 4.8 11.1 1.0
CD1 A:PHE202 4.8 8.5 1.0
NH2 A:ARG165 4.8 13.2 1.0
N A:TRP203 4.9 6.7 1.0
NE1 A:TRP203 4.9 6.3 1.0

Calcium binding site 3 out of 3 in 3f17

Go back to Calcium Binding Sites List in 3f17
Calcium binding site 3 out of 3 in the Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-(2-Nitroso-2-Oxoethyl) Biphenyl-4-Sulfonamide


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 MMP12 Complexed with the Inhibitor N-(2-Nitroso-2-Oxoethyl) Biphenyl-4-Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca268

b:13.2
occ:1.00
 O A:GLY176 2.3 12.7 1.0
OD2 A:ASP175 2.3 12.7 1.0
O A:ILE180 2.3 12.2 1.0
OD1 A:ASP198 2.4 10.6 1.0
OE2 A:GLU201 2.5 16.4 1.0
O A:GLY178 2.5 14.7 1.0
C A:ILE180 3.4 11.8 1.0
CG A:ASP175 3.5 13.9 1.0
CG A:ASP198 3.5 8.3 1.0
C A:GLY176 3.5 12.9 1.0
CD A:GLU201 3.7 13.2 1.0
C A:GLY178 3.7 15.4 1.0
N A:ILE180 3.9 13.6 1.0
N A:GLY176 4.0 12.5 1.0
N A:GLY178 4.1 15.2 1.0
CB A:ASP198 4.1 7.4 1.0
OD1 A:ASP175 4.1 15.8 1.0
N A:ASP175 4.1 12.3 1.0
CA A:ILE180 4.1 13.1 1.0
C A:ASP175 4.2 13.0 1.0
C A:LYS177 4.3 14.7 1.0
CA A:GLY176 4.3 12.6 1.0
C A:GLY179 4.3 14.5 1.0
CG A:GLU201 4.3 9.8 1.0
OD2 A:ASP198 4.4 8.7 1.0
N A:LYS177 4.4 13.3 1.0
N A:LEU181 4.5 10.0 1.0
CA A:LYS177 4.5 14.2 1.0
CA A:ASP175 4.5 12.9 1.0
CA A:GLY178 4.5 15.5 1.0
CB A:ASP175 4.6 13.2 1.0
CB A:ILE180 4.6 13.6 1.0
OE1 A:GLU201 4.6 14.2 1.0
O A:ASP175 4.6 13.4 1.0
N A:GLY179 4.7 15.4 1.0
CA A:LEU181 4.7 9.4 1.0
CA A:GLY179 4.8 15.2 1.0
O A:GLY179 4.8 15.3 1.0
O A:LYS177 4.9 15.5 1.0

Reference:

I.Bertini, V.Calderone, M.Fragai, A.Giachetti, M.Loconte, C.Luchinat, M.Maletta, C.Nativi, K.J.Yeo. Exploring the Subtleties of Drug-Receptor Interactions: the Case of Matrix Metalloproteinases. J.Am.Chem.Soc. V. 129 2466 2007.
ISSN: ISSN 0002-7863
PubMed: 17269766
DOI: 10.1021/JA065156Z
Page generated: Tue Jul 8 12:03:33 2025

Last articles

Fe in 2QPP
Fe in 2QPK
Fe in 2QPE
Fe in 2QPD
Fe in 2QMB
Fe in 2QLS
Fe in 2QLA
Fe in 2QH7
Fe in 2QFP
Fe in 2QH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy