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Zinc in PDB 3nx7: Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-Hydroxy-2-(N-(2-Hydroxyethyl)4- Methoxyphenylsulfonamido)Acetamide

Enzymatic activity of Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-Hydroxy-2-(N-(2-Hydroxyethyl)4- Methoxyphenylsulfonamido)Acetamide

All present enzymatic activity of Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-Hydroxy-2-(N-(2-Hydroxyethyl)4- Methoxyphenylsulfonamido)Acetamide:
3.4.24.65;

Protein crystallography data

The structure of Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-Hydroxy-2-(N-(2-Hydroxyethyl)4- Methoxyphenylsulfonamido)Acetamide, PDB code: 3nx7 was solved by I.Bertini, V.Calderone, M.Fragai, A.Giachetti, M.Loconte, C.Luchinat, M.Maletta, C.Nativi, K.J.Yeo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.21 / 1.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 51.316, 60.400, 53.719, 90.00, 114.50, 90.00
R / Rfree (%) 16.2 / 20

Other elements in 3nx7:

The structure of Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-Hydroxy-2-(N-(2-Hydroxyethyl)4- Methoxyphenylsulfonamido)Acetamide also contains other interesting chemical elements:

Calcium (Ca) 3 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-Hydroxy-2-(N-(2-Hydroxyethyl)4- Methoxyphenylsulfonamido)Acetamide (pdb code 3nx7). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-Hydroxy-2-(N-(2-Hydroxyethyl)4- Methoxyphenylsulfonamido)Acetamide, PDB code: 3nx7:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 3nx7

Go back to Zinc Binding Sites List in 3nx7
Zinc binding site 1 out of 2 in the Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-Hydroxy-2-(N-(2-Hydroxyethyl)4- Methoxyphenylsulfonamido)Acetamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-Hydroxy-2-(N-(2-Hydroxyethyl)4- Methoxyphenylsulfonamido)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn264

b:7.0
occ:1.00
 NE2 A:HIS218 2.1 4.4 1.0
NE2 A:HIS228 2.1 6.1 1.0
O1 A:NHK0 2.1 6.4 1.0
NE2 A:HIS222 2.1 4.2 1.0
O2 A:NHK0 2.2 3.1 1.0
C9 A:NHK0 2.8 7.2 1.0
N1 A:NHK0 2.9 5.4 1.0
CD2 A:HIS218 3.0 2.0 1.0
CD2 A:HIS228 3.1 5.8 1.0
CD2 A:HIS222 3.1 3.9 1.0
CE1 A:HIS228 3.1 3.0 1.0
CE1 A:HIS218 3.1 3.3 1.0
CE1 A:HIS222 3.1 6.7 1.0
O A:HOH4 4.0 4.7 1.0
CG A:HIS218 4.1 4.0 1.0
ND1 A:HIS218 4.2 3.8 1.0
OE1 A:GLU219 4.2 4.8 1.0
ND1 A:HIS228 4.2 3.6 1.0
CG A:HIS228 4.2 5.3 1.0
ND1 A:HIS222 4.2 6.6 1.0
CG A:HIS222 4.3 4.1 1.0
C10 A:NHK0 4.3 8.9 1.0
O A:HOH63 4.7 18.4 1.0
C5 A:NHK0 4.8 9.2 1.0
O A:HOH89 4.8 21.5 1.0
N2 A:NHK0 4.8 9.1 1.0
C7 A:NHK0 4.9 8.7 1.0
O A:HOH84 5.0 19.1 1.0
CD A:GLU219 5.0 5.0 1.0

Zinc binding site 2 out of 2 in 3nx7

Go back to Zinc Binding Sites List in 3nx7
Zinc binding site 2 out of 2 in the Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-Hydroxy-2-(N-(2-Hydroxyethyl)4- Methoxyphenylsulfonamido)Acetamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of the Catalytic Domain of Human MMP12 Complexed with the Inhibitor N-Hydroxy-2-(N-(2-Hydroxyethyl)4- Methoxyphenylsulfonamido)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn265

b:8.8
occ:1.00
 OD1 A:ASP170 2.0 2.5 0.7
NE2 A:HIS183 2.0 9.1 1.0
NE2 A:HIS168 2.1 5.9 1.0
ND1 A:HIS196 2.1 4.5 1.0
CE1 A:HIS183 2.9 12.1 1.0
CD2 A:HIS168 2.9 7.2 1.0
CG A:ASP170 2.9 8.3 0.7
CE1 A:HIS196 3.1 5.7 1.0
CG A:HIS196 3.1 5.7 1.0
CD2 A:HIS183 3.1 9.0 1.0
CE1 A:HIS168 3.2 8.0 1.0
OD2 A:ASP170 3.2 3.6 0.7
CB A:HIS196 3.5 5.5 1.0
ND1 A:HIS183 4.1 11.0 1.0
CG A:HIS168 4.1 8.3 1.0
NE2 A:HIS196 4.2 6.7 1.0
ND1 A:HIS168 4.2 7.9 1.0
CG A:HIS183 4.2 7.4 1.0
CD2 A:HIS196 4.3 5.8 1.0
O A:HIS172 4.3 11.2 1.0
CB A:ASP170 4.3 11.0 0.7
CE2 A:PHE185 4.3 12.4 1.0
CZ A:PHE185 4.4 12.4 1.0
CZ A:PHE174 4.6 3.4 1.0
CE1 A:PHE174 4.7 5.7 1.0
CB A:HIS172 4.8 14.1 1.0
CA A:HIS196 5.0 5.4 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 Oct 26 10:33:54 2024

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