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

Protein crystallography data

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

Other elements in 3q2h:

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

Zinc Binding Sites:

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 3q2h

Go back to Zinc Binding Sites List in 3q2h
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 3q2h

Go back to Zinc Binding Sites List in 3q2h
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

Reference:

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
Page generated: Wed Dec 16 04:44:26 2020

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