Fluorine 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:

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

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

Fluorine 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 Fluorine with other atoms in the F 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:F1 b:44.6 occ:1.00 F34 A:QGF1 0.0 44.6 1.0 C33 A:QGF1 1.4 42.2 1.0 C35 A:QGF1 2.4 40.8 1.0 C32 A:QGF1 2.4 41.5 1.0 CE1 A:HIS153 2.9 27.6 1.0 ND1 A:HIS153 3.0 27.9 1.0 NE2 A:HIS153 3.2 27.0 1.0 CG2 A:VAL123 3.3 34.8 1.0 CG A:HIS153 3.4 26.4 1.0 CD2 A:HIS153 3.5 25.5 1.0 N36 A:QGF1 3.6 41.9 1.0 N31 A:QGF1 3.6 41.9 1.0 C30 A:QGF1 4.0 41.8 1.0 CB A:HIS153 4.3 25.9 1.0 ZN A:ZN401 4.7 27.7 1.0 O A:MET157 4.7 30.1 1.0 O A:ALA121 4.8 32.9 1.0 CB A:VAL123 4.8 34.5 1.0 NE2 A:HIS159 4.9 34.3 1.0 CE1 A:HIS159 4.9 34.7 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F2 b:54.1 occ:1.00 F34 B:QGF2 0.0 54.1 1.0 C33 B:QGF2 1.4 54.9 1.0 C32 B:QGF2 2.4 54.7 1.0 C35 B:QGF2 2.4 55.5 1.0 CE1 B:HIS153 2.7 36.1 1.0 ND1 B:HIS153 2.9 36.0 1.0 NE2 B:HIS153 3.4 35.7 1.0 CG2 B:VAL123 3.6 43.1 1.0 N31 B:QGF2 3.6 55.3 1.0 N36 B:QGF2 3.6 55.2 1.0 CG B:HIS153 3.7 34.5 1.0 CD2 B:HIS153 3.9 35.0 1.0 C30 B:QGF2 4.0 54.1 1.0 CE1 B:HIS159 4.5 39.3 1.0 ZN B:ZN402 4.6 25.3 1.0 NE2 B:HIS159 4.6 39.0 1.0 CB B:HIS153 4.6 33.9 1.0 ND1 B:HIS159 4.8 38.9 1.0 O B:MET157 4.9 35.1 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