Atomistry » Arsenic » PDB 3n67-3smt » 3o57
Atomistry »
  Arsenic »
    PDB 3n67-3smt »
      3o57 »

Arsenic in PDB 3o57: Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A 5- Heterocycle Pyrazolopyridine Inhibitor

Enzymatic activity of Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A 5- Heterocycle Pyrazolopyridine Inhibitor

All present enzymatic activity of Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A 5- Heterocycle Pyrazolopyridine Inhibitor:
3.1.4.17;

Protein crystallography data

The structure of Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A 5- Heterocycle Pyrazolopyridine Inhibitor, PDB code: 3o57 was solved by D.O.Somers, M.Neu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.00
Space group I 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 88.622, 94.907, 105.853, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 24

Other elements in 3o57:

The structure of Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A 5- Heterocycle Pyrazolopyridine Inhibitor also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Zinc (Zn) 1 atom

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A 5- Heterocycle Pyrazolopyridine Inhibitor (pdb code 3o57). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 4 binding sites of Arsenic where determined in the Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A 5- Heterocycle Pyrazolopyridine Inhibitor, PDB code: 3o57:
Jump to Arsenic binding site number: 1; 2; 3; 4;

Arsenic binding site 1 out of 4 in 3o57

Go back to Arsenic Binding Sites List in 3o57
Arsenic binding site 1 out of 4 in the Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A 5- Heterocycle Pyrazolopyridine Inhibitor


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A 5- Heterocycle Pyrazolopyridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As505

b:36.5
occ:0.50
 AS A:ARS505 0.0 36.5 0.5
AS A:ARS505 1.5 35.7 0.5
SG A:CYS194 2.5 27.0 0.5
CB A:CYS194 3.1 27.8 0.5
CB A:CYS194 3.1 25.8 0.5
SG A:CYS194 3.3 34.5 0.5
CA A:CYS194 3.4 25.6 0.5
CA A:CYS194 3.4 26.9 0.5
O A:CYS194 3.6 28.3 1.0
C A:CYS194 3.9 28.1 1.0
CD2 A:TYR197 4.4 42.0 1.0
CD2 A:LEU166 4.5 37.2 1.0
CD1 A:LEU170 4.5 29.2 1.0
O A:ILE153 4.6 56.2 1.0
CB A:TYR197 4.6 30.8 1.0
N A:CYS194 4.7 28.2 1.0
CE2 A:PHE156 4.9 55.1 1.0

Arsenic binding site 2 out of 4 in 3o57

Go back to Arsenic Binding Sites List in 3o57
Arsenic binding site 2 out of 4 in the Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A 5- Heterocycle Pyrazolopyridine Inhibitor


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A 5- Heterocycle Pyrazolopyridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As505

b:35.7
occ:0.50
 AS A:ARS505 0.0 35.7 0.5
AS A:ARS505 1.5 36.5 0.5
SG A:CYS194 2.3 34.5 0.5
SG A:CYS194 2.9 27.0 0.5
CB A:CYS194 2.9 25.8 0.5
CB A:CYS194 3.0 27.8 0.5
CA A:CYS194 3.5 25.6 0.5
CE2 A:PHE156 3.5 55.1 1.0
CA A:CYS194 3.5 26.9 0.5
CD2 A:PHE156 3.9 52.0 1.0
CD2 A:LEU166 4.2 37.2 1.0
C A:CYS194 4.5 28.1 1.0
N A:CYS194 4.5 28.2 1.0
O A:CYS194 4.6 28.3 1.0
O A:ILE153 4.6 56.2 1.0
CZ A:PHE156 4.6 59.8 1.0

Arsenic binding site 3 out of 4 in 3o57

Go back to Arsenic Binding Sites List in 3o57
Arsenic binding site 3 out of 4 in the Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A 5- Heterocycle Pyrazolopyridine Inhibitor


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A 5- Heterocycle Pyrazolopyridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As2

b:52.0
occ:0.70
 SG A:CYS320 2.0 41.4 1.0
CB A:CYS320 2.8 42.3 1.0
CB A:GLU317 3.7 52.4 1.0
CG A:GLU317 3.7 54.8 1.0
N A:CYS320 4.0 43.2 1.0
CA A:CYS320 4.0 41.3 1.0
O A:LEU314 4.5 31.1 1.0
C A:HIS319 4.5 48.7 1.0
CB A:HIS319 4.7 57.4 1.0
O A:GLU317 4.8 52.1 1.0
CD A:GLU317 4.9 58.0 1.0
CG2 A:THR218 4.9 30.6 1.0
CA A:GLU317 5.0 49.9 1.0
OG1 A:THR222 5.0 25.6 1.0

Arsenic binding site 4 out of 4 in 3o57

Go back to Arsenic Binding Sites List in 3o57
Arsenic binding site 4 out of 4 in the Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A 5- Heterocycle Pyrazolopyridine Inhibitor


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 4 of Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A 5- Heterocycle Pyrazolopyridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As3

b:43.8
occ:0.70
 SG A:CYS432 1.9 39.7 1.0
CB A:CYS432 3.3 39.5 1.0
N A:CYS432 3.5 40.3 1.0
O41 A:ZG2506 3.5 40.0 0.3
CB A:SER429 3.6 44.7 1.0
O A:HOH655 3.8 66.0 1.0
CA A:CYS432 3.8 36.6 1.0
C A:MET431 4.0 45.6 1.0
CB A:MET431 4.0 51.3 1.0
CA A:MET431 4.4 49.7 1.0
OG A:SER429 4.4 40.3 1.0
O A:SER429 4.4 42.1 1.0
N A:MET431 4.5 49.1 1.0
O A:MET431 4.6 42.2 1.0
C A:SER429 4.6 44.4 1.0
C26 A:ZG2506 4.7 40.9 0.3
CA A:SER429 4.8 44.4 1.0
NE2 A:GLN417 4.8 28.4 1.0
CG A:PHE414 4.8 34.3 1.0
O A:HOH552 4.9 47.8 1.0

Reference:

C.J.Mitchell, S.P.Ballantine, D.M.Coe, C.M.Cook, C.J.Delves, M.D.Dowle, C.D.Edlin, J.N.Hamblin, S.Holman, M.R.Johnson, P.S.Jones, S.E.Keeling, M.Kranz, M.Lindvall, F.S.Lucas, M.Neu, Y.E.Solanke, D.O.Somers, N.A.Trivedi, J.O.Wiseman. Pyrazolopyridines As Potent PDE4B Inhibitors: 5-Heterocycle Sar. Bioorg.Med.Chem.Lett. V. 20 5803 2010.
ISSN: ISSN 0960-894X
PubMed: 20732811
DOI: 10.1016/J.BMCL.2010.07.136
Page generated: Wed Jul 10 11:50:56 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy