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Magnesium in PDB 3q2h: ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4

Protein crystallography data

The structure of ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4, PDB code: 3q2h was solved by S.Gerhardt, D.Hargreaves, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.70 / 2.33
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 50.859, 63.328, 110.844, 90.00, 91.24, 90.00
R / Rfree (%) 23.6 / 29.7

Other elements in 3q2h:

The structure of ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4 also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Nickel (Ni) 14 atoms
Zinc (Zn) 2 atoms
Cadmium (Cd) 4 atoms
Sodium (Na) 4 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4 (pdb code 3q2h). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4, PDB code: 3q2h:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 3q2h

Go back to Magnesium Binding Sites List in 3q2h
Magnesium binding site 1 out of 3 in the ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg610

b:75.7
occ:1.00
ND1 A:HIS87 2.8 80.1 1.0
CE1 A:HIS87 3.6 82.8 1.0
NZ A:LYS56 3.6 71.0 1.0
CG A:HIS87 3.7 77.8 1.0
CB A:HIS87 3.9 76.3 1.0
CA A:HIS87 4.1 77.0 1.0
O A:HOH361 4.5 92.7 1.0
CE A:LYS56 4.5 66.6 1.0
O A:HIS87 4.5 77.0 1.0
NE2 A:HIS87 4.7 82.2 1.0
CD2 A:HIS87 4.8 80.2 1.0
C A:HIS87 4.8 76.8 1.0
CD1 A:LEU58 5.0 58.4 1.0

Magnesium binding site 2 out of 3 in 3q2h

Go back to Magnesium Binding Sites List in 3q2h
Magnesium binding site 2 out of 3 in the ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg621

b:79.8
occ:1.00
OD1 A:ASN290 2.4 89.2 1.0
CD2 A:HIS187 3.0 87.5 1.0
OD2 A:ASP278 3.1 78.6 1.0
CG A:ASN290 3.3 91.0 1.0
ND2 A:ASN290 3.7 92.6 1.0
CG A:HIS187 3.8 88.1 1.0
NE2 A:HIS187 3.8 87.1 1.0
CG A:ASP278 4.1 78.5 1.0
CB A:HIS187 4.2 87.6 1.0
O A:HOH326 4.2 78.4 1.0
CB A:ASN290 4.5 91.0 1.0
OD1 A:ASP278 4.5 80.1 1.0
CA A:ASN290 4.7 89.8 1.0
ND1 A:HIS187 4.8 90.2 1.0
CE1 A:HIS187 4.8 89.6 1.0

Magnesium binding site 3 out of 3 in 3q2h

Go back to Magnesium Binding Sites List in 3q2h
Magnesium binding site 3 out of 3 in the ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg616

b:70.3
occ:1.00
OD2 B:ASP278 2.3 88.4 1.0
OD1 B:ASN290 2.3 0.2 1.0
CD2 B:HIS187 3.0 0.5 1.0
CG B:ASP278 3.1 86.2 1.0
OD1 B:ASP278 3.2 85.9 1.0
CG B:HIS187 3.3 0.7 1.0
NE2 B:HIS187 3.4 0.3 1.0
CG B:ASN290 3.5 0.3 1.0
ND1 B:HIS187 3.9 0.6 1.0
CE1 B:HIS187 3.9 0.6 1.0
CB B:HIS187 3.9 0.8 1.0
CA B:ASN290 4.2 1.0 1.0
ND2 B:ASN290 4.4 0.4 1.0
CB B:ASN290 4.4 0.7 1.0
N B:ASN290 4.4 0.6 1.0
CB B:ASP278 4.5 85.4 1.0
CZ B:PHE145 5.0 86.8 1.0

Reference:

C.De Savi, A.Pape, J.G.Cumming, A.Ting, P.D.Smith, J.N.Burrows, M.Mills, C.Davies, S.Lamont, D.Milne, C.Cook, P.Moore, Y.Sawyer, S.Gerhardt. The Design and Synthesis of Novel N-Hydroxyformamide Inhibitors of Adam-TS4 For the Treatment of Osteoarthritis Bioorg.Med.Chem.Lett. V. 21 1376 2011.
ISSN: ISSN 0960-894X
PubMed: 21300546
DOI: 10.1016/J.BMCL.2011.01.036
Page generated: Mon Dec 14 08:41:21 2020

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