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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 Dec 12 04:10:53 2020

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