Atomistry » Cadmium » PDB 3oeo-3umh » 3q2g
Atomistry »
  Cadmium »
    PDB 3oeo-3umh »
      3q2g »

Cadmium in PDB 3q2g: ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors

Protein crystallography data

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

Other elements in 3q2g:

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
Chlorine (Cl) 4 atoms
Sodium (Na) 1 atom

Cadmium Binding Sites:

The binding sites of Cadmium 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 Cadmium atom.
In total 5 binding sites of Cadmium where determined in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors, PDB code: 3q2g:
Jump to Cadmium binding site number: 1; 2; 3; 4; 5;

Cadmium binding site 1 out of 5 in 3q2g

Go back to Cadmium Binding Sites List in 3q2g
Cadmium binding site 1 out of 5 in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd 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:Cd501

b:38.5
occ:1.00
O A:HOH344 2.1 27.7 1.0
OD1 A:ASP92 2.1 39.1 1.0
OD2 A:ASP213 2.1 40.4 1.0
OE1 A:GLU9 2.2 26.6 1.0
O A:HOH362 2.2 47.9 1.0
O A:ASP92 3.0 48.4 1.0
CD A:GLU9 3.0 29.5 1.0
OE2 A:GLU9 3.1 32.7 1.0
CG A:ASP92 3.2 45.9 1.0
CG A:ASP213 3.2 40.0 1.0
OD1 A:ASP213 3.7 39.7 1.0
OD2 A:ASP92 3.9 44.3 1.0
CD A:CD601 3.9 38.6 1.0
C A:ASP92 4.0 48.1 1.0
O A:HOH356 4.1 31.8 1.0
O A:HIS97 4.1 32.1 1.0
O A:ASP94 4.2 45.5 1.0
CB A:ASP92 4.2 47.4 1.0
CA A:ASP92 4.4 47.5 1.0
CG A:GLU9 4.4 28.8 1.0
CB A:ASP213 4.5 40.6 1.0
O A:LYS214 4.5 41.2 1.0
O A:HOH352 5.0 22.4 1.0

Cadmium binding site 2 out of 5 in 3q2g

Go back to Cadmium Binding Sites List in 3q2g
Cadmium binding site 2 out of 5 in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd 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:Cd502

b:66.6
occ:0.50
OE1 A:GLU68 2.3 46.2 1.0
OE1 A:GLU63 2.9 47.9 1.0
NI A:NI609 3.0 76.3 1.0
OE2 A:GLU63 3.3 49.9 1.0
CD A:GLU63 3.4 49.0 1.0
CD A:GLU68 3.5 43.4 1.0
OE2 A:GLU68 4.2 44.3 1.0
CB A:GLU68 4.5 39.9 1.0
CG A:GLU68 4.6 40.8 1.0
CA A:GLU68 4.8 39.0 1.0
CG A:GLU63 4.9 46.6 1.0

Cadmium binding site 3 out of 5 in 3q2g

Go back to Cadmium Binding Sites List in 3q2g
Cadmium binding site 3 out of 5 in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd 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
A:Cd601

b:38.6
occ:1.00
OD2 A:ASP99 2.3 30.0 1.0
OD1 A:ASP213 2.4 39.7 1.0
O A:CYS210 2.4 34.0 1.0
O A:HOH352 2.4 22.4 1.0
OE1 A:GLU9 2.6 26.6 1.0
OD1 A:ASP99 2.6 32.8 1.0
OD2 A:ASP92 2.8 44.3 1.0
CG A:ASP99 2.8 29.6 1.0
CG A:ASP213 3.3 40.0 1.0
OD1 A:ASP92 3.4 39.1 1.0
CG A:ASP92 3.5 45.9 1.0
CD A:GLU9 3.5 29.5 1.0
C A:CYS210 3.6 34.5 1.0
OD2 A:ASP213 3.6 40.4 1.0
CG A:GLU9 3.7 28.8 1.0
CD A:CD501 3.9 38.5 1.0
CA A:LEU211 4.2 34.8 1.0
CB A:ASP99 4.3 28.2 1.0
CB A:GLU9 4.3 28.7 1.0
N A:LEU211 4.3 35.0 1.0
O A:TYR7 4.4 32.0 1.0
O A:ASP213 4.6 39.3 1.0
O A:HOH366 4.6 32.4 1.0
OE2 A:GLU9 4.7 32.7 1.0
CA A:CYS210 4.7 34.5 1.0
C A:LEU211 4.7 36.4 1.0
CB A:ASP213 4.7 40.6 1.0
CB A:CYS210 4.8 33.6 1.0
N A:ASP213 4.9 40.5 1.0

Cadmium binding site 4 out of 5 in 3q2g

Go back to Cadmium Binding Sites List in 3q2g
Cadmium binding site 4 out of 5 in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd 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
A:Cd602

b:44.0
occ:1.00
OD1 A:ASP231 2.3 32.6 1.0
O A:HOH361 2.3 22.5 1.0
ND1 B:HIS28 2.3 27.3 1.0
OD2 A:ASP231 2.9 30.2 1.0
CG A:ASP231 2.9 28.2 1.0
CE1 B:HIS28 3.2 26.4 1.0
CG B:HIS28 3.3 25.9 1.0
CB B:HIS28 3.6 25.2 1.0
O A:HOH310 4.3 41.6 1.0
CA B:HIS28 4.3 25.6 1.0
CB A:ASP231 4.3 26.9 1.0
O A:HOH334 4.4 43.7 1.0
CG A:ARG234 4.4 24.3 1.0
NE2 B:HIS28 4.4 24.7 1.0
CB A:ASN233 4.4 25.4 1.0
CD2 B:HIS28 4.5 24.8 1.0
ND2 A:ASN233 4.6 26.6 1.0
CD A:ARG234 4.7 26.2 1.0
CG B:PRO222 5.0 36.6 1.0

Cadmium binding site 5 out of 5 in 3q2g

Go back to Cadmium Binding Sites List in 3q2g
Cadmium binding site 5 out of 5 in the ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 5 of ADAMTS1 in Complex with A Novel N-Hydroxyformamide Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cd605

b:42.3
occ:1.00
OD2 B:ASP213 2.1 47.1 1.0
OD1 B:ASP92 2.3 52.8 1.0
OE2 B:GLU9 2.4 36.5 1.0
OE1 B:GLU9 2.6 38.9 1.0
CD B:GLU9 2.8 35.5 1.0
O B:ASP92 3.2 56.2 1.0
CG B:ASP92 3.2 55.1 1.0
CG B:ASP213 3.2 46.5 1.0
OD2 B:ASP92 3.7 54.1 1.0
OD1 B:ASP213 3.9 46.9 1.0
NI B:NI606 4.0 21.3 1.0
O B:HOH343 4.1 39.3 1.0
O B:ASP94 4.2 53.0 1.0
OE1 B:GLN216 4.2 59.7 1.0
C B:ASP92 4.2 57.0 1.0
CB B:ASP213 4.3 47.3 1.0
O B:HIS97 4.3 40.2 1.0
CG B:GLU9 4.3 35.0 1.0
CB B:ASP92 4.3 56.4 1.0
O B:LYS214 4.4 47.3 1.0
O B:HOH303 4.5 10.3 1.0
CA B:ASP92 4.6 56.9 1.0
O B:ASP213 4.9 44.7 1.0
CB B:HIS97 5.0 44.7 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: Thu Jul 10 12:54:27 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy