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

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

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
Magnesium	(Mg)	3 atoms
Cadmium	(Cd)	4 atoms
Sodium	(Na)	4 atoms

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc where determined in the ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4, PDB code: 3q2h:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4


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 N-Hydroxyformamide Inhibitors of Adam-TS4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:61.6 occ:1.00 O4 A:QHF1 1.9 68.2 1.0 NE2 A:HIS159 2.1 69.9 1.0 O5 A:QHF1 2.1 67.7 1.0 NE2 A:HIS149 2.1 60.1 1.0 NE2 A:HIS153 2.2 62.6 1.0 C19 A:QHF1 2.8 68.0 1.0 N3 A:QHF1 2.8 68.0 1.0 CE1 A:HIS159 2.9 69.9 1.0 CD2 A:HIS149 3.0 60.2 1.0 CD2 A:HIS159 3.1 67.7 1.0 CD2 A:HIS153 3.2 60.1 1.0 CE1 A:HIS149 3.2 62.6 1.0 CE1 A:HIS153 3.3 61.5 1.0 N1 A:QHF1 4.0 65.8 1.0 ND1 A:HIS159 4.1 69.5 1.0 C21 A:QHF1 4.1 68.8 1.0 C22 A:QHF1 4.1 72.0 1.0 C4 A:QHF1 4.2 67.8 1.0 CG A:HIS149 4.2 57.6 1.0 N4 A:QHF1 4.2 69.8 1.0 CG A:HIS159 4.2 68.8 1.0 C7 A:QHF1 4.2 63.6 1.0 C23 A:QHF1 4.3 70.2 1.0 ND1 A:HIS149 4.3 59.7 1.0 C20 A:QHF1 4.3 67.7 1.0 C18 A:QHF1 4.3 64.4 1.0 CG A:HIS153 4.3 57.8 1.0 N5 A:QHF1 4.3 67.8 1.0 ND1 A:HIS153 4.4 59.7 1.0 OE1 A:GLU150 4.5 54.3 1.0 F1 A:QHF1 4.7 73.5 1.0 C3 A:QHF1 4.7 68.7 1.0 CE A:MET178 4.7 58.0 1.0 OE2 A:GLU150 4.7 62.0 1.0 C6 A:QHF1 4.8 66.4 1.0 CD A:GLU150 5.0 58.4 1.0

Zinc binding site 2 out of 2 in the ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4


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 N-Hydroxyformamide Inhibitors of Adam-TS4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn402 b:73.8 occ:1.00 O4 B:QHF2 1.8 68.5 1.0 NE2 B:HIS159 2.3 92.6 1.0 NE2 B:HIS153 2.3 88.2 1.0 NE2 B:HIS149 2.3 85.8 1.0 O5 B:QHF2 2.4 77.0 1.0 N3 B:QHF2 2.7 74.7 1.0 C19 B:QHF2 2.8 74.8 1.0 CD2 B:HIS149 3.0 83.4 1.0 CE1 B:HIS159 3.2 93.8 1.0 CE1 B:HIS153 3.2 91.6 1.0 CD2 B:HIS153 3.3 90.3 1.0 CD2 B:HIS159 3.3 92.8 1.0 CE1 B:HIS149 3.4 85.3 1.0 C7 B:QHF2 3.8 81.8 1.0 C23 B:QHF2 4.0 82.2 1.0 N5 B:QHF2 4.0 83.6 1.0 N1 B:QHF2 4.0 80.0 1.0 C4 B:QHF2 4.0 77.1 1.0 C22 B:QHF2 4.1 83.0 1.0 C20 B:QHF2 4.1 81.8 1.0 C21 B:QHF2 4.2 81.5 1.0 CG B:HIS149 4.3 82.1 1.0 N4 B:QHF2 4.3 81.8 1.0 ND1 B:HIS159 4.4 96.0 1.0 ND1 B:HIS153 4.4 91.8 1.0 CG B:HIS159 4.4 95.0 1.0 CG B:HIS153 4.4 91.2 1.0 ND1 B:HIS149 4.4 84.4 1.0 C3 B:QHF2 4.4 77.5 1.0 C18 B:QHF2 4.5 81.0 1.0 OE2 B:GLU150 4.6 84.9 1.0 C6 B:QHF2 4.6 78.5 1.0 F1 B:QHF2 4.6 84.2 1.0 OE1 B:GLU150 4.7 83.2 1.0 CE B:MET178 4.7 88.0 1.0 C2 B:QHF2 4.9 80.7 1.0 O B:ALA179 5.0 94.8 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