Chlorine 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
Cadmium	(Cd)	5 atoms
Sodium	(Na)	1 atom

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

Chlorine binding site 1 out of 4 in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl1 b:66.9 occ:1.00 CL1 A:QGF1 0.0 66.9 1.0 C21 A:QGF1 1.7 66.2 1.0 C23 A:QGF1 2.7 65.6 1.0 C20 A:QGF1 2.7 65.9 1.0 CZ A:PHE274 3.1 42.4 1.0 CE1 A:PHE274 3.7 43.9 1.0 CE2 A:PHE274 4.0 41.4 1.0 C24 A:QGF1 4.0 65.2 1.0 C19 A:QGF1 4.0 64.9 1.0 CG A:PHE145 4.0 27.0 1.0 CD2 A:PHE145 4.1 28.6 1.0 CB A:PHE145 4.3 26.1 1.0 CD1 A:LEU185 4.4 49.4 1.0 CB A:LEU185 4.5 51.7 1.0 CG A:LEU185 4.5 51.0 1.0 C18 A:QGF1 4.5 63.7 1.0 CD1 A:PHE145 4.5 27.0 1.0 CE2 A:PHE145 4.6 29.1 1.0 O A:SER183 4.7 56.6 1.0 CD1 A:PHE274 4.9 42.4 1.0 CE1 A:PHE145 5.0 27.6 1.0

Chlorine binding site 2 out of 4 in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl1 b:68.9 occ:1.00 CL2 A:QGF1 0.0 68.9 1.0 C24 A:QGF1 1.7 65.2 1.0 C23 A:QGF1 2.7 65.6 1.0 C18 A:QGF1 2.7 63.7 1.0 C17 A:QGF1 3.1 59.8 1.0 OG1 A:THR146 3.2 24.9 1.0 CD2 A:LEU182 3.5 51.1 1.0 CD1 A:LEU118 3.6 38.3 1.0 O16 A:QGF1 3.7 51.6 1.0 N A:THR146 3.8 24.4 1.0 C21 A:QGF1 4.0 66.2 1.0 O A:GLN142 4.0 28.2 1.0 C19 A:QGF1 4.0 64.9 1.0 CA A:THR146 4.1 24.4 1.0 CB A:THR146 4.2 24.0 1.0 C14 A:QGF1 4.3 44.7 1.0 C A:PHE145 4.5 25.2 1.0 C20 A:QGF1 4.5 65.9 1.0 CB A:PHE145 4.5 26.1 1.0 C13 A:QGF1 4.6 46.7 1.0 CG A:LEU182 4.7 52.1 1.0 CE1 A:PHE274 4.8 43.9 1.0 CD1 A:LEU182 4.8 51.3 1.0 CG2 A:THR146 4.9 23.2 1.0 CG A:LEU118 4.9 38.1 1.0 C A:GLN142 4.9 28.0 1.0

Chlorine binding site 3 out of 4 in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 B:Cl2 b:69.2 occ:1.00 CL1 B:QGF2 0.0 69.2 1.0 C21 B:QGF2 1.7 67.4 1.0 C23 B:QGF2 2.7 67.0 1.0 C20 B:QGF2 2.8 67.2 1.0 C24 B:QGF2 4.0 66.9 1.0 CD2 B:PHE145 4.0 33.7 1.0 C19 B:QGF2 4.0 66.0 1.0 CG B:PHE145 4.1 31.4 1.0 CB B:LEU185 4.2 51.6 1.0 CB B:PHE145 4.4 29.8 1.0 CG B:LEU185 4.5 51.4 1.0 CD1 B:LEU185 4.5 51.0 1.0 CE2 B:PHE145 4.5 33.4 1.0 O B:SER183 4.5 55.7 1.0 C18 B:QGF2 4.5 65.7 1.0 CD2 B:LEU182 4.6 54.3 1.0 CD1 B:PHE145 4.7 34.0 1.0 CZ B:PHE145 5.0 33.7 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 B:Cl2 b:69.0 occ:1.00 CL2 B:QGF2 0.0 69.0 1.0 C24 B:QGF2 1.7 66.9 1.0 C23 B:QGF2 2.6 67.0 1.0 C18 B:QGF2 2.8 65.7 1.0 OG1 B:THR146 2.9 30.0 1.0 C17 B:QGF2 3.2 64.1 1.0 CD1 B:LEU118 3.6 42.5 1.0 O B:GLN142 3.7 31.9 1.0 O16 B:QGF2 3.7 59.3 1.0 N B:THR146 3.7 28.4 1.0 CD2 B:LEU182 3.9 54.3 1.0 C21 B:QGF2 3.9 67.4 1.0 CB B:THR146 4.0 28.8 1.0 CA B:THR146 4.0 28.9 1.0 C19 B:QGF2 4.1 66.0 1.0 CB B:PHE145 4.2 29.8 1.0 C B:PHE145 4.3 28.9 1.0 CG B:LEU182 4.5 54.7 1.0 C20 B:QGF2 4.5 67.2 1.0 C14 B:QGF2 4.5 53.8 1.0 CD1 B:LEU182 4.6 54.6 1.0 C B:GLN142 4.6 30.9 1.0 C13 B:QGF2 4.7 55.5 1.0 CG2 B:THR146 4.8 29.7 1.0 O B:HOH346 4.8 40.3 1.0 CA B:PHE145 4.9 29.1 1.0 CE1 B:PHE274 4.9 47.1 1.0 O B:PHE145 4.9 29.6 1.0 CB B:GLN142 4.9 32.0 1.0 CG B:LEU118 5.0 42.9 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