Fluorine 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:

Nickel	(Ni)	14 atoms
Magnesium	(Mg)	3 atoms
Zinc	(Zn)	2 atoms
Cadmium	(Cd)	4 atoms
Sodium	(Na)	4 atoms

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

Fluorine 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 Fluorine with other atoms in the F 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:F1 b:73.5 occ:1.00 F1 A:QHF1 0.0 73.5 1.0 C22 A:QHF1 1.3 72.0 1.0 C21 A:QHF1 2.3 68.8 1.0 C23 A:QHF1 2.4 70.2 1.0 CE1 A:HIS153 2.9 61.5 1.0 ND1 A:HIS153 3.0 59.7 1.0 CG2 A:VAL123 3.1 64.5 1.0 NE2 A:HIS153 3.2 62.6 1.0 CG A:HIS153 3.4 57.8 1.0 CD2 A:HIS153 3.5 60.1 1.0 N4 A:QHF1 3.5 69.8 1.0 N5 A:QHF1 3.6 67.8 1.0 C20 A:QHF1 3.9 67.7 1.0 CB A:HIS153 4.4 55.7 1.0 O A:ALA121 4.5 61.8 1.0 CB A:VAL123 4.7 67.1 1.0 ZN A:ZN401 4.7 61.6 1.0 CE1 A:HIS159 4.8 69.9 1.0 NE2 A:HIS159 4.8 69.9 1.0 O A:MET157 5.0 62.9 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F2 b:84.2 occ:1.00 F1 B:QHF2 0.0 84.2 1.0 C22 B:QHF2 1.3 83.0 1.0 C23 B:QHF2 2.3 82.2 1.0 C21 B:QHF2 2.4 81.5 1.0 ND1 B:HIS153 3.1 91.8 1.0 CE1 B:HIS153 3.1 91.6 1.0 CG2 B:VAL123 3.2 0.3 1.0 CG B:HIS153 3.3 91.2 1.0 NE2 B:HIS153 3.4 88.2 1.0 CD2 B:HIS153 3.5 90.3 1.0 N5 B:QHF2 3.6 83.6 1.0 N4 B:QHF2 3.6 81.8 1.0 C20 B:QHF2 4.0 81.8 1.0 CB B:HIS153 4.1 92.1 1.0 O B:ALA121 4.4 0.5 1.0 CB B:VAL123 4.6 0.1 1.0 ZN B:ZN402 4.6 73.8 1.0 NE2 B:HIS159 4.7 92.6 1.0 CE1 B:HIS159 4.8 93.8 1.0 O B:MET157 4.9 95.6 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