Atomistry » Calcium » PDB 3eqf-3f45 » 3f16
Atomistry »
  Calcium »
    PDB 3eqf-3f45 »
      3f16 »

Calcium in PDB 3f16: Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor (R)-N-(3-Hydroxy-1-Nitroso-1-Oxopropan-2-Yl)-4- Methoxybenzenesulfonamide

Enzymatic activity of Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor (R)-N-(3-Hydroxy-1-Nitroso-1-Oxopropan-2-Yl)-4- Methoxybenzenesulfonamide

All present enzymatic activity of Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor (R)-N-(3-Hydroxy-1-Nitroso-1-Oxopropan-2-Yl)-4- Methoxybenzenesulfonamide:
3.4.24.65;

Protein crystallography data

The structure of Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor (R)-N-(3-Hydroxy-1-Nitroso-1-Oxopropan-2-Yl)-4- Methoxybenzenesulfonamide, PDB code: 3f16 was solved by V.Calderone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.22 / 1.16
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 51.882, 60.366, 53.953, 90.00, 114.37, 90.00
R / Rfree (%) 16.1 / 18.2

Other elements in 3f16:

The structure of Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor (R)-N-(3-Hydroxy-1-Nitroso-1-Oxopropan-2-Yl)-4- Methoxybenzenesulfonamide 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 (R)-N-(3-Hydroxy-1-Nitroso-1-Oxopropan-2-Yl)-4- Methoxybenzenesulfonamide (pdb code 3f16). 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 (R)-N-(3-Hydroxy-1-Nitroso-1-Oxopropan-2-Yl)-4- Methoxybenzenesulfonamide, PDB code: 3f16:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 3f16

Go back to Calcium Binding Sites List in 3f16
Calcium binding site 1 out of 3 in the Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor (R)-N-(3-Hydroxy-1-Nitroso-1-Oxopropan-2-Yl)-4- Methoxybenzenesulfonamide


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 (R)-N-(3-Hydroxy-1-Nitroso-1-Oxopropan-2-Yl)-4- Methoxybenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca266

b:11.0
occ:1.00
 O A:HOH292 2.3 15.0 1.0
O A:GLY192 2.3 5.3 1.0
O A:GLY190 2.4 12.0 1.0
O A:ASP158 2.5 4.9 1.0
O A:HOH12 2.6 5.9 1.0
OD2 A:ASP194 2.6 5.9 1.0
C A:GLY192 3.5 5.2 1.0
CG A:ASP194 3.5 4.9 1.0
C A:ASP158 3.5 4.1 1.0
C A:GLY190 3.6 11.4 1.0
O A:HOH419 3.6 23.5 1.0
OD1 A:ASP194 3.9 5.7 1.0
C A:ILE191 3.9 8.6 1.0
O A:ALA157 4.0 6.3 1.0
N A:GLY192 4.0 7.5 1.0
O A:ILE191 4.1 7.8 1.0
O A:HOH59 4.2 12.8 1.0
N A:ASP194 4.3 3.5 1.0
CA A:GLY192 4.3 6.2 1.0
CA A:ASP158 4.4 4.5 1.0
O A:HOH324 4.4 36.2 1.0
CA A:ILE191 4.4 10.5 1.0
N A:ILE159 4.4 3.6 1.0
N A:ILE191 4.4 10.8 1.0
N A:GLY193 4.4 4.6 1.0
O A:GLY188 4.5 8.1 1.0
CA A:GLY193 4.6 4.0 1.0
CA A:ILE159 4.6 3.5 1.0
CA A:GLY190 4.6 11.6 1.0
N A:GLY190 4.6 11.3 1.0
N A:LEU160 4.7 3.8 1.0
C A:GLY193 4.7 3.5 1.0
CB A:ASP194 4.7 4.4 1.0
CA A:ASP194 4.9 3.9 1.0
C A:ALA157 4.9 5.7 1.0
O A:HOH25 4.9 6.8 1.0
C A:SER189 5.0 10.8 1.0

Calcium binding site 2 out of 3 in 3f16

Go back to Calcium Binding Sites List in 3f16
Calcium binding site 2 out of 3 in the Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor (R)-N-(3-Hydroxy-1-Nitroso-1-Oxopropan-2-Yl)-4- Methoxybenzenesulfonamide


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 (R)-N-(3-Hydroxy-1-Nitroso-1-Oxopropan-2-Yl)-4- Methoxybenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca267

b:3.4
occ:1.00
 O A:GLU199 2.3 3.7 1.0
O A:HOH13 2.4 5.2 1.0
OE2 A:GLU199 2.4 3.4 1.0
OD2 A:ASP124 2.4 3.4 1.0
O A:GLU201 2.4 3.3 1.0
O A:HOH5 2.4 4.5 1.0
OD1 A:ASP124 2.6 3.6 1.0
CG A:ASP124 2.8 3.2 1.0
C A:GLU199 3.5 3.4 1.0
CD A:GLU199 3.5 3.4 1.0
C A:GLU201 3.6 3.3 1.0
CG A:GLU199 3.9 3.9 1.0
CA A:GLU199 4.1 3.7 1.0
OG1 A:THR122 4.2 3.7 1.0
CA A:PHE202 4.2 3.5 1.0
CB A:ASP124 4.4 3.4 1.0
N A:PHE202 4.4 3.4 1.0
CD1 A:TRP203 4.4 3.0 1.0
N A:GLU201 4.5 3.4 1.0
N A:ASP200 4.5 3.6 1.0
C A:ASP200 4.6 3.8 1.0
OE1 A:GLU199 4.6 4.0 1.0
CB A:GLU199 4.6 3.8 1.0
CA A:ASP200 4.7 3.7 1.0
CA A:GLU201 4.7 3.6 1.0
NH2 A:ARG165 4.7 7.2 1.0
CD1 A:PHE202 4.8 5.0 1.0
O A:HOH21 4.8 6.8 1.0
NE1 A:TRP203 4.9 3.1 1.0
N A:TRP203 4.9 3.3 1.0
O A:HOH28 4.9 9.8 1.0

Calcium binding site 3 out of 3 in 3f16

Go back to Calcium Binding Sites List in 3f16
Calcium binding site 3 out of 3 in the Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor (R)-N-(3-Hydroxy-1-Nitroso-1-Oxopropan-2-Yl)-4- Methoxybenzenesulfonamide


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 (R)-N-(3-Hydroxy-1-Nitroso-1-Oxopropan-2-Yl)-4- Methoxybenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca268

b:5.6
occ:1.00
 OE2 A:GLU201 2.2 7.6 1.0
O A:GLY176 2.3 5.6 1.0
O A:ILE180 2.3 6.7 1.0
OD1 A:ASP198 2.3 5.2 1.0
OD2 A:ASP175 2.3 5.7 1.0
O A:GLY178 2.4 7.8 1.0
C A:ILE180 3.4 6.3 1.0
CG A:ASP198 3.4 4.1 1.0
CD A:GLU201 3.4 6.6 1.0
C A:GLY176 3.5 5.6 1.0
CG A:ASP175 3.5 6.3 1.0
C A:GLY178 3.5 7.9 1.0
N A:GLY178 3.9 7.5 1.0
N A:ILE180 4.0 7.5 1.0
CB A:ASP198 4.0 3.4 1.0
N A:GLY176 4.1 5.5 1.0
OE1 A:GLU201 4.1 7.4 1.0
OD1 A:ASP175 4.1 7.9 1.0
C A:LYS177 4.2 7.0 1.0
CA A:ILE180 4.2 7.0 1.0
C A:ASP175 4.3 5.6 1.0
N A:ASP175 4.3 5.6 1.0
CA A:GLY178 4.3 8.0 1.0
C A:GLY179 4.4 7.9 1.0
OD2 A:ASP198 4.4 3.7 1.0
N A:LEU181 4.4 5.2 1.0
CA A:GLY176 4.4 5.6 1.0
N A:LYS177 4.4 6.1 1.0
CA A:LYS177 4.4 7.0 1.0
CG A:GLU201 4.5 5.0 1.0
N A:GLY179 4.6 8.1 1.0
CA A:LEU181 4.6 4.8 1.0
CA A:ASP175 4.6 5.8 1.0
CB A:ASP175 4.7 6.2 1.0
CB A:ILE180 4.7 7.3 1.0
O A:ASP175 4.7 6.0 1.0
O A:LYS177 4.7 7.3 1.0
CA A:GLY179 4.8 8.0 1.0
O A:GLY179 4.9 8.4 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: Sat Jul 13 09:39:53 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy