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

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

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
Magnesium	(Mg)	1 atom
Cadmium	(Cd)	5 atoms
Chlorine	(Cl)	4 atoms
Sodium	(Na)	1 atom

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc where determined in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors, PDB code: 3q2g:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn 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:Zn401 b:27.7 occ:1.00 O27 A:QGF1 1.7 38.3 1.0 NE2 A:HIS153 2.1 27.0 1.0 NE2 A:HIS159 2.2 34.3 1.0 O29 A:QGF1 2.2 40.4 1.0 NE2 A:HIS149 2.3 29.3 1.0 N26 A:QGF1 2.7 39.8 1.0 C28 A:QGF1 2.8 39.6 1.0 CD2 A:HIS149 3.0 27.7 1.0 CD2 A:HIS153 3.1 25.5 1.0 CE1 A:HIS159 3.1 34.7 1.0 CE1 A:HIS153 3.2 27.6 1.0 CD2 A:HIS159 3.2 33.9 1.0 CE1 A:HIS149 3.4 28.2 1.0 C4 A:QGF1 4.1 40.9 1.0 C33 A:QGF1 4.2 42.2 1.0 C32 A:QGF1 4.2 41.5 1.0 C15 A:QGF1 4.2 42.4 1.0 C35 A:QGF1 4.2 40.8 1.0 CG A:HIS149 4.2 27.4 1.0 CG A:HIS153 4.2 26.4 1.0 ND1 A:HIS153 4.2 27.9 1.0 C11 A:QGF1 4.2 43.0 1.0 N31 A:QGF1 4.2 41.9 1.0 N36 A:QGF1 4.2 41.9 1.0 ND1 A:HIS159 4.2 33.8 1.0 C30 A:QGF1 4.3 41.8 1.0 N10 A:QGF1 4.3 41.5 1.0 CG A:HIS159 4.3 33.9 1.0 ND1 A:HIS149 4.4 27.1 1.0 OE2 A:GLU150 4.6 24.4 1.0 C3 A:QGF1 4.6 40.1 1.0 C6 A:QGF1 4.7 40.5 1.0 F34 A:QGF1 4.7 44.6 1.0 OE1 A:GLU150 4.8 26.1 1.0 CE A:MET178 4.8 27.0 1.0 C13 A:QGF1 4.9 46.7 1.0

Zinc binding site 2 out of 2 in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn402 b:25.3 occ:1.00 O27 B:QGF2 2.0 51.9 1.0 NE2 B:HIS149 2.1 31.6 1.0 NE2 B:HIS159 2.1 39.0 1.0 NE2 B:HIS153 2.3 35.7 1.0 O29 B:QGF2 2.4 50.1 1.0 CD2 B:HIS149 3.0 30.4 1.0 N26 B:QGF2 3.0 51.6 1.0 CE1 B:HIS159 3.0 39.3 1.0 C28 B:QGF2 3.1 51.4 1.0 CD2 B:HIS159 3.2 37.5 1.0 CE1 B:HIS149 3.2 32.5 1.0 CD2 B:HIS153 3.3 35.0 1.0 CE1 B:HIS153 3.3 36.1 1.0 C35 B:QGF2 4.0 55.5 1.0 C33 B:QGF2 4.1 54.9 1.0 C11 B:QGF2 4.1 51.7 1.0 ND1 B:HIS159 4.1 38.9 1.0 N36 B:QGF2 4.2 55.2 1.0 CG B:HIS149 4.2 29.9 1.0 C15 B:QGF2 4.2 52.6 1.0 ND1 B:HIS149 4.2 31.2 1.0 CG B:HIS159 4.3 39.1 1.0 N10 B:QGF2 4.3 51.3 1.0 C32 B:QGF2 4.3 54.7 1.0 C30 B:QGF2 4.3 54.1 1.0 C4 B:QGF2 4.4 51.2 1.0 N31 B:QGF2 4.4 55.3 1.0 ND1 B:HIS153 4.4 36.0 1.0 CG B:HIS153 4.4 34.5 1.0 F34 B:QGF2 4.6 54.1 1.0 OE1 B:GLU150 4.6 28.8 1.0 OE2 B:GLU150 4.8 27.8 1.0 CE B:MET178 4.8 33.4 1.0 C6 B:QGF2 4.9 50.3 1.0 C3 B:QGF2 4.9 51.9 1.0

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