Cadmium 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
Zinc	(Zn)	2 atoms
Chlorine	(Cl)	4 atoms
Sodium	(Na)	1 atom

The binding sites of Cadmium 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 Cadmium atom.
In total 5 binding sites of Cadmium where determined in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors, PDB code: 3q2g:
Jump to Cadmium binding site number: 1; 2; 3; 4; 5;

Cadmium binding site 1 out of 5 in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd 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:Cd501 b:38.5 occ:1.00 O A:HOH344 2.1 27.7 1.0 OD1 A:ASP92 2.1 39.1 1.0 OD2 A:ASP213 2.1 40.4 1.0 OE1 A:GLU9 2.2 26.6 1.0 O A:HOH362 2.2 47.9 1.0 O A:ASP92 3.0 48.4 1.0 CD A:GLU9 3.0 29.5 1.0 OE2 A:GLU9 3.1 32.7 1.0 CG A:ASP92 3.2 45.9 1.0 CG A:ASP213 3.2 40.0 1.0 OD1 A:ASP213 3.7 39.7 1.0 OD2 A:ASP92 3.9 44.3 1.0 CD A:CD601 3.9 38.6 1.0 C A:ASP92 4.0 48.1 1.0 O A:HOH356 4.1 31.8 1.0 O A:HIS97 4.1 32.1 1.0 O A:ASP94 4.2 45.5 1.0 CB A:ASP92 4.2 47.4 1.0 CA A:ASP92 4.4 47.5 1.0 CG A:GLU9 4.4 28.8 1.0 CB A:ASP213 4.5 40.6 1.0 O A:LYS214 4.5 41.2 1.0 O A:HOH352 5.0 22.4 1.0

Cadmium binding site 2 out of 5 in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd 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 A:Cd502 b:66.6 occ:0.50 OE1 A:GLU68 2.3 46.2 1.0 OE1 A:GLU63 2.9 47.9 1.0 NI A:NI609 3.0 76.3 1.0 OE2 A:GLU63 3.3 49.9 1.0 CD A:GLU63 3.4 49.0 1.0 CD A:GLU68 3.5 43.4 1.0 OE2 A:GLU68 4.2 44.3 1.0 CB A:GLU68 4.5 39.9 1.0 CG A:GLU68 4.6 40.8 1.0 CA A:GLU68 4.8 39.0 1.0 CG A:GLU63 4.9 46.6 1.0

Cadmium binding site 3 out of 5 in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 3 of ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd601 b:38.6 occ:1.00 OD2 A:ASP99 2.3 30.0 1.0 OD1 A:ASP213 2.4 39.7 1.0 O A:CYS210 2.4 34.0 1.0 O A:HOH352 2.4 22.4 1.0 OE1 A:GLU9 2.6 26.6 1.0 OD1 A:ASP99 2.6 32.8 1.0 OD2 A:ASP92 2.8 44.3 1.0 CG A:ASP99 2.8 29.6 1.0 CG A:ASP213 3.3 40.0 1.0 OD1 A:ASP92 3.4 39.1 1.0 CG A:ASP92 3.5 45.9 1.0 CD A:GLU9 3.5 29.5 1.0 C A:CYS210 3.6 34.5 1.0 OD2 A:ASP213 3.6 40.4 1.0 CG A:GLU9 3.7 28.8 1.0 CD A:CD501 3.9 38.5 1.0 CA A:LEU211 4.2 34.8 1.0 CB A:ASP99 4.3 28.2 1.0 CB A:GLU9 4.3 28.7 1.0 N A:LEU211 4.3 35.0 1.0 O A:TYR7 4.4 32.0 1.0 O A:ASP213 4.6 39.3 1.0 O A:HOH366 4.6 32.4 1.0 OE2 A:GLU9 4.7 32.7 1.0 CA A:CYS210 4.7 34.5 1.0 C A:LEU211 4.7 36.4 1.0 CB A:ASP213 4.7 40.6 1.0 CB A:CYS210 4.8 33.6 1.0 N A:ASP213 4.9 40.5 1.0

Cadmium binding site 4 out of 5 in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 4 of ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd602 b:44.0 occ:1.00 OD1 A:ASP231 2.3 32.6 1.0 O A:HOH361 2.3 22.5 1.0 ND1 B:HIS28 2.3 27.3 1.0 OD2 A:ASP231 2.9 30.2 1.0 CG A:ASP231 2.9 28.2 1.0 CE1 B:HIS28 3.2 26.4 1.0 CG B:HIS28 3.3 25.9 1.0 CB B:HIS28 3.6 25.2 1.0 O A:HOH310 4.3 41.6 1.0 CA B:HIS28 4.3 25.6 1.0 CB A:ASP231 4.3 26.9 1.0 O A:HOH334 4.4 43.7 1.0 CG A:ARG234 4.4 24.3 1.0 NE2 B:HIS28 4.4 24.7 1.0 CB A:ASN233 4.4 25.4 1.0 CD2 B:HIS28 4.5 24.8 1.0 ND2 A:ASN233 4.6 26.6 1.0 CD A:ARG234 4.7 26.2 1.0 CG B:PRO222 5.0 36.6 1.0

Cadmium binding site 5 out of 5 in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 5 of ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cd605 b:42.3 occ:1.00 OD2 B:ASP213 2.1 47.1 1.0 OD1 B:ASP92 2.3 52.8 1.0 OE2 B:GLU9 2.4 36.5 1.0 OE1 B:GLU9 2.6 38.9 1.0 CD B:GLU9 2.8 35.5 1.0 O B:ASP92 3.2 56.2 1.0 CG B:ASP92 3.2 55.1 1.0 CG B:ASP213 3.2 46.5 1.0 OD2 B:ASP92 3.7 54.1 1.0 OD1 B:ASP213 3.9 46.9 1.0 NI B:NI606 4.0 21.3 1.0 O B:HOH343 4.1 39.3 1.0 O B:ASP94 4.2 53.0 1.0 OE1 B:GLN216 4.2 59.7 1.0 C B:ASP92 4.2 57.0 1.0 CB B:ASP213 4.3 47.3 1.0 O B:HIS97 4.3 40.2 1.0 CG B:GLU9 4.3 35.0 1.0 CB B:ASP92 4.3 56.4 1.0 O B:LYS214 4.4 47.3 1.0 O B:HOH303 4.5 10.3 1.0 CA B:ASP92 4.6 56.9 1.0 O B:ASP213 4.9 44.7 1.0 CB B:HIS97 5.0 44.7 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