Atomistry » Zinc » PDB 3lt8-3m1j » 3ly2
Atomistry »
  Zinc »
    PDB 3lt8-3m1j »
      3ly2 »

Zinc in PDB 3ly2: Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor

Enzymatic activity of Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor

All present enzymatic activity of Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor:
3.1.4.17;

Protein crystallography data

The structure of Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor, PDB code: 3ly2 was solved by A.K.Shiau, A.R.Coyle, J.H.Hsien, L.M.Staszewski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.84 / 2.60
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 214.796, 233.964, 165.258, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 3ly2:

The structure of Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor also contains other interesting chemical elements:

Magnesium (Mg) 8 atoms
Chlorine (Cl) 16 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor (pdb code 3ly2). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 8 binding sites of Zinc where determined in the Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor, PDB code: 3ly2:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Zinc binding site 1 out of 8 in 3ly2

Go back to Zinc Binding Sites List in 3ly2
Zinc binding site 1 out of 8 in the Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1001

b:27.9
occ:1.00
OD2 A:ASP275 2.1 22.4 1.0
NE2 A:HIS238 2.1 21.7 1.0
O A:HOH1007 2.1 23.8 1.0
NE2 A:HIS274 2.1 25.8 1.0
OD2 A:ASP392 2.2 20.1 1.0
O A:HOH1008 2.2 21.7 1.0
CG A:ASP392 3.0 20.7 1.0
CE1 A:HIS238 3.0 19.9 1.0
OD1 A:ASP392 3.1 20.1 1.0
CE1 A:HIS274 3.1 23.4 1.0
CD2 A:HIS274 3.1 21.0 1.0
CD2 A:HIS238 3.2 22.2 1.0
CG A:ASP275 3.3 23.6 1.0
O A:HOH1006 3.8 15.8 1.0
MG A:MG1002 3.9 24.9 1.0
OD1 A:ASP275 3.9 22.3 1.0
O A:HOH1009 3.9 22.1 1.0
ND1 A:HIS238 4.2 21.5 1.0
ND1 A:HIS274 4.2 21.5 1.0
CD2 A:HIS234 4.2 26.3 1.0
CG A:HIS274 4.3 22.4 1.0
CG A:HIS238 4.3 21.6 1.0
CB A:ASP392 4.4 24.5 1.0
CB A:ASP275 4.4 23.6 1.0
NE2 A:HIS234 4.4 27.9 1.0
C19 A:Z721000 4.7 68.6 1.0
CG2 A:VAL242 4.8 21.0 1.0
O A:HOH1004 4.8 27.0 1.0
CL20 A:Z721000 4.8 71.4 1.0
CA A:ASP392 4.9 24.2 1.0
C21 A:Z721000 4.9 69.8 1.0

Zinc binding site 2 out of 8 in 3ly2

Go back to Zinc Binding Sites List in 3ly2
Zinc binding site 2 out of 8 in the Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn1001

b:27.4
occ:1.00
NE2 B:HIS274 2.1 21.3 1.0
OD2 B:ASP275 2.1 18.9 1.0
NE2 B:HIS238 2.1 22.1 1.0
OD2 B:ASP392 2.1 20.6 1.0
O B:HOH1007 2.2 21.1 1.0
O B:HOH1008 2.2 21.6 1.0
CG B:ASP392 3.0 21.6 1.0
CD2 B:HIS274 3.0 20.4 1.0
CE1 B:HIS238 3.1 19.0 1.0
CE1 B:HIS274 3.1 17.8 1.0
OD1 B:ASP392 3.2 20.9 1.0
CD2 B:HIS238 3.2 21.2 1.0
CG B:ASP275 3.2 21.4 1.0
O B:HOH1006 3.7 13.7 1.0
OD1 B:ASP275 3.8 21.3 1.0
O B:HOH1009 3.9 15.5 1.0
MG B:MG1002 4.0 20.8 1.0
CG B:HIS274 4.2 20.0 1.0
ND1 B:HIS274 4.2 17.9 1.0
ND1 B:HIS238 4.2 19.7 1.0
CD2 B:HIS234 4.3 23.4 1.0
CG B:HIS238 4.3 21.7 1.0
CB B:ASP275 4.4 19.7 1.0
CB B:ASP392 4.4 21.7 1.0
NE2 B:HIS234 4.4 26.5 1.0
CG2 B:VAL242 4.8 18.2 1.0
O B:HOH1004 4.8 19.2 1.0
C19 B:Z721000 4.9 58.8 1.0
CA B:ASP392 4.9 23.7 1.0
CL20 B:Z721000 4.9 60.4 1.0

Zinc binding site 3 out of 8 in 3ly2

Go back to Zinc Binding Sites List in 3ly2
Zinc binding site 3 out of 8 in the Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn1001

b:33.1
occ:1.00
OD2 C:ASP392 2.1 29.7 1.0
NE2 C:HIS238 2.1 28.1 1.0
O C:HOH1007 2.1 28.8 1.0
NE2 C:HIS274 2.1 30.4 1.0
OD2 C:ASP275 2.1 27.1 1.0
O C:HOH1008 2.2 27.7 1.0
CG C:ASP392 3.0 29.4 1.0
CE1 C:HIS274 3.1 27.9 1.0
CD2 C:HIS238 3.1 27.9 1.0
CE1 C:HIS238 3.1 26.4 1.0
CD2 C:HIS274 3.1 27.0 1.0
OD1 C:ASP392 3.3 27.5 1.0
CG C:ASP275 3.3 23.0 1.0
OD1 C:ASP275 3.9 20.8 1.0
O C:HOH1009 3.9 26.0 1.0
MG C:MG1002 3.9 24.4 1.0
O C:HOH1006 4.1 22.7 1.0
ND1 C:HIS274 4.2 26.9 1.0
ND1 C:HIS238 4.2 25.4 1.0
CG C:HIS238 4.2 26.2 1.0
CG C:HIS274 4.3 27.3 1.0
CD2 C:HIS234 4.3 28.6 1.0
CB C:ASP392 4.4 29.6 1.0
CB C:ASP275 4.5 22.8 1.0
NE2 C:HIS234 4.5 26.6 1.0
C19 C:Z721000 4.8 59.3 1.0
CG2 C:VAL242 4.8 26.6 1.0
CA C:ASP392 4.9 29.9 1.0
C21 C:Z721000 4.9 59.7 1.0
O C:HOH1004 4.9 20.0 1.0
CL20 C:Z721000 5.0 61.4 1.0

Zinc binding site 4 out of 8 in 3ly2

Go back to Zinc Binding Sites List in 3ly2
Zinc binding site 4 out of 8 in the Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn1001

b:28.0
occ:1.00
OD2 D:ASP275 2.1 25.5 1.0
NE2 D:HIS274 2.1 26.2 1.0
NE2 D:HIS238 2.1 24.6 1.0
O D:HOH1007 2.1 26.5 1.0
OD2 D:ASP392 2.2 24.7 1.0
O D:HOH1008 2.2 26.9 1.0
CD2 D:HIS274 3.0 23.3 1.0
CG D:ASP392 3.0 25.6 1.0
CE1 D:HIS238 3.1 24.7 1.0
CE1 D:HIS274 3.1 25.6 1.0
CD2 D:HIS238 3.1 26.9 1.0
CG D:ASP275 3.2 27.0 1.0
OD1 D:ASP392 3.2 26.3 1.0
OD1 D:ASP275 3.8 25.1 1.0
MG D:MG1002 3.8 24.2 1.0
O D:HOH1009 3.9 29.6 1.0
O D:HOH1006 4.0 19.9 1.0
CG D:HIS274 4.2 24.4 1.0
ND1 D:HIS274 4.2 23.5 1.0
CD2 D:HIS234 4.2 30.5 1.0
ND1 D:HIS238 4.2 25.9 1.0
CG D:HIS238 4.3 25.8 1.0
CB D:ASP275 4.4 25.0 1.0
NE2 D:HIS234 4.5 31.2 1.0
CB D:ASP392 4.5 24.2 1.0
O D:HOH1004 4.6 21.5 1.0
CG2 D:VAL242 4.7 22.0 1.0
C19 D:Z721000 4.8 64.0 1.0
CA D:ASP392 5.0 25.0 1.0

Zinc binding site 5 out of 8 in 3ly2

Go back to Zinc Binding Sites List in 3ly2
Zinc binding site 5 out of 8 in the Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Zn1001

b:35.0
occ:1.00
OD2 E:ASP275 2.1 26.1 1.0
O E:HOH1007 2.1 31.2 1.0
NE2 E:HIS238 2.1 30.0 1.0
NE2 E:HIS274 2.1 33.0 1.0
OD2 E:ASP392 2.1 29.4 1.0
O E:HOH1008 2.2 30.0 1.0
CG E:ASP392 3.0 29.8 1.0
CE1 E:HIS274 3.1 31.2 1.0
CD2 E:HIS238 3.1 28.0 1.0
CE1 E:HIS238 3.1 26.9 1.0
CD2 E:HIS274 3.1 30.0 1.0
CG E:ASP275 3.3 26.4 1.0
OD1 E:ASP392 3.3 29.3 1.0
OD1 E:ASP275 3.8 27.5 1.0
MG E:MG1002 3.9 28.7 1.0
O E:HOH1009 3.9 30.4 1.0
O E:HOH1006 4.1 25.4 1.0
ND1 E:HIS274 4.2 28.8 1.0
ND1 E:HIS238 4.2 26.7 1.0
CG E:HIS238 4.2 26.3 1.0
CG E:HIS274 4.3 29.6 1.0
CD2 E:HIS234 4.3 27.9 1.0
CB E:ASP392 4.5 30.2 1.0
CB E:ASP275 4.5 24.0 1.0
NE2 E:HIS234 4.5 27.4 1.0
C19 E:Z721000 4.8 59.5 1.0
CG2 E:VAL242 4.8 27.2 1.0
C21 E:Z721000 4.9 59.4 1.0
CA E:ASP392 4.9 30.6 1.0
O E:HOH1004 4.9 23.6 1.0

Zinc binding site 6 out of 8 in 3ly2

Go back to Zinc Binding Sites List in 3ly2
Zinc binding site 6 out of 8 in the Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 6 of Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Zn1001

b:36.2
occ:1.00
OD2 F:ASP275 2.1 30.3 1.0
O F:HOH1007 2.1 27.9 1.0
NE2 F:HIS274 2.1 35.6 1.0
OD2 F:ASP392 2.1 27.5 1.0
NE2 F:HIS238 2.1 28.1 1.0
O F:HOH1008 2.2 31.5 1.0
CG F:ASP392 3.0 26.1 1.0
CD2 F:HIS274 3.0 30.8 1.0
CE1 F:HIS238 3.1 28.6 1.0
OD1 F:ASP392 3.1 26.5 1.0
CE1 F:HIS274 3.2 34.0 1.0
CD2 F:HIS238 3.2 28.4 1.0
CG F:ASP275 3.2 29.6 1.0
OD1 F:ASP275 3.8 28.7 1.0
MG F:MG1002 3.8 29.1 1.0
O F:HOH1009 3.8 40.0 1.0
O F:HOH1006 4.0 27.8 1.0
CG F:HIS274 4.2 31.4 1.0
CD2 F:HIS234 4.2 33.2 1.0
ND1 F:HIS274 4.2 31.9 1.0
ND1 F:HIS238 4.2 28.4 1.0
CG F:HIS238 4.3 28.1 1.0
CB F:ASP275 4.4 27.6 1.0
CB F:ASP392 4.4 28.7 1.0
NE2 F:HIS234 4.5 34.8 1.0
O F:HOH1004 4.6 29.1 1.0
CG2 F:VAL242 4.7 25.7 1.0
C19 F:Z721000 4.8 67.5 1.0
CA F:ASP392 4.9 30.2 1.0
C21 F:Z721000 4.9 68.3 1.0

Zinc binding site 7 out of 8 in 3ly2

Go back to Zinc Binding Sites List in 3ly2
Zinc binding site 7 out of 8 in the Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 7 of Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Zn1001

b:32.6
occ:1.00
OD2 G:ASP275 2.1 27.3 1.0
NE2 G:HIS274 2.1 25.9 1.0
O G:HOH1007 2.1 31.4 1.0
NE2 G:HIS238 2.1 27.5 1.0
OD2 G:ASP392 2.2 30.0 1.0
O G:HOH1008 2.2 19.9 1.0
CG G:ASP392 3.0 30.8 1.0
CD2 G:HIS274 3.1 22.7 1.0
CE1 G:HIS274 3.1 24.0 1.0
CE1 G:HIS238 3.1 25.5 1.0
CD2 G:HIS238 3.1 26.3 1.0
OD1 G:ASP392 3.1 31.8 1.0
CG G:ASP275 3.2 26.9 1.0
OD1 G:ASP275 3.7 25.0 1.0
MG G:MG1002 3.9 27.1 1.0
O G:HOH1009 3.9 37.5 1.0
O G:HOH1006 3.9 24.2 1.0
ND1 G:HIS274 4.2 22.3 1.0
CG G:HIS274 4.2 23.8 1.0
CD2 G:HIS234 4.2 28.1 1.0
ND1 G:HIS238 4.2 26.2 1.0
CG G:HIS238 4.2 25.7 1.0
CB G:ASP392 4.4 32.2 1.0
CB G:ASP275 4.4 24.6 1.0
NE2 G:HIS234 4.5 29.4 1.0
C19 G:Z721000 4.8 68.1 1.0
CG2 G:VAL242 4.8 28.7 1.0
O G:HOH1004 4.8 21.4 1.0
CL20 G:Z721000 4.8 69.7 1.0
C21 G:Z721000 4.9 69.3 1.0
CA G:ASP392 4.9 32.0 1.0

Zinc binding site 8 out of 8 in 3ly2

Go back to Zinc Binding Sites List in 3ly2
Zinc binding site 8 out of 8 in the Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 8 of Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Zn1001

b:31.4
occ:1.00
OD2 H:ASP275 2.1 28.0 1.0
NE2 H:HIS274 2.1 23.9 1.0
NE2 H:HIS238 2.1 26.4 1.0
O H:HOH1007 2.1 27.2 1.0
OD2 H:ASP392 2.2 31.5 1.0
O H:HOH1008 2.2 24.7 1.0
CG H:ASP392 3.0 32.2 1.0
CD2 H:HIS274 3.1 21.6 1.0
CE1 H:HIS238 3.1 25.2 1.0
CE1 H:HIS274 3.1 21.7 1.0
CD2 H:HIS238 3.1 25.9 1.0
OD1 H:ASP392 3.1 34.5 1.0
CG H:ASP275 3.2 27.5 1.0
OD1 H:ASP275 3.7 26.6 1.0
O H:HOH1009 3.9 37.5 1.0
MG H:MG1002 3.9 26.6 1.0
O H:HOH1006 3.9 25.0 1.0
CD2 H:HIS234 4.2 28.6 1.0
ND1 H:HIS274 4.2 24.3 1.0
CG H:HIS274 4.2 24.1 1.0
ND1 H:HIS238 4.2 25.9 1.0
CG H:HIS238 4.2 25.6 1.0
CB H:ASP392 4.4 33.8 1.0
CB H:ASP275 4.4 25.6 1.0
NE2 H:HIS234 4.4 27.9 1.0
C19 H:Z721000 4.7 68.0 1.0
O H:HOH1004 4.7 18.4 1.0
CL20 H:Z721000 4.8 71.3 1.0
CG2 H:VAL242 4.8 28.4 1.0
C21 H:Z721000 4.9 69.1 1.0
CA H:ASP392 4.9 32.7 1.0

Reference:

S.P.Govek, G.Oshiro, J.V.Anzola, C.Beauregard, J.Chen, A.R.Coyle, D.A.Gamache, M.R.Hellberg, J.N.Hsien, J.M.Lerch, J.C.Liao, J.W.Malecha, L.M.Staszewski, D.J.Thomas, J.M.Yanni, S.A.Noble, A.K.Shiau. Water-Soluble PDE4 Inhibitors For the Treatment of Dry Eye. Bioorg.Med.Chem.Lett. V. 20 2928 2010.
ISSN: ISSN 0960-894X
PubMed: 20378348
DOI: 10.1016/J.BMCL.2010.03.023
Page generated: Sat Oct 26 08:58:15 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy