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Magnesium in PDB 3q2g: ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors

Protein crystallography data

The structure of ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors, PDB code: 3q2g 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) 114.71 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.309, 63.419, 114.912, 90.00, 89.88, 90.00
R / Rfree (%) 20.8 / 26.1

Other elements in 3q2g:

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

Fluorine (F) 2 atoms
Nickel (Ni) 14 atoms
Zinc (Zn) 2 atoms
Cadmium (Cd) 5 atoms
Chlorine (Cl) 4 atoms
Sodium (Na) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors (pdb code 3q2g). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors, PDB code: 3q2g:

Magnesium binding site 1 out of 1 in 3q2g

Go back to Magnesium Binding Sites List in 3q2g
Magnesium binding site 1 out of 1 in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors


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 A Novel N-Hydroxyformamide Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg621

b:56.2
occ:1.00
OD1 A:ASN290 2.5 44.3 1.0
OD2 A:ASP278 2.6 36.8 1.0
CE1 A:HIS187 3.4 49.0 1.0
ND1 A:HIS187 3.5 48.7 1.0
CG A:ASP278 3.5 34.3 1.0
OD1 A:ASP278 3.6 36.4 1.0
CG A:ASN290 3.8 44.0 1.0
NE2 A:HIS187 4.1 50.9 1.0
CG A:HIS187 4.3 49.2 1.0
CA A:ASN290 4.3 41.7 1.0
N A:ASN290 4.4 40.5 1.0
O A:HOH347 4.5 39.1 1.0
CD2 A:HIS187 4.6 50.9 1.0
CB A:ASN290 4.6 42.9 1.0
ND2 A:ASN290 4.7 45.5 1.0
CB A:ASP278 4.8 31.9 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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