Atomistry » Zinc » PDB 3pt9-3q7a » 3q2h
Atomistry »
  Zinc »
    PDB 3pt9-3q7a »
      3q2h »

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

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy