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Zinc in PDB 7w4x: Crystal Structure of PDE4D Catalytic Domain Complexed with 17

Enzymatic activity of Crystal Structure of PDE4D Catalytic Domain Complexed with 17

All present enzymatic activity of Crystal Structure of PDE4D Catalytic Domain Complexed with 17:
3.1.4.53;

Protein crystallography data

The structure of Crystal Structure of PDE4D Catalytic Domain Complexed with 17, PDB code: 7w4x was solved by Y.-Y.Huang, H.-B.Luo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.63 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.81, 80.301, 163.288, 90, 90, 90
R / Rfree (%) 22.9 / 25.3

Other elements in 7w4x:

The structure of Crystal Structure of PDE4D Catalytic Domain Complexed with 17 also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of PDE4D Catalytic Domain Complexed with 17 (pdb code 7w4x). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of PDE4D Catalytic Domain Complexed with 17, PDB code: 7w4x:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 7w4x

Go back to Zinc Binding Sites List in 7w4x
Zinc binding site 1 out of 2 in the Crystal Structure of PDE4D Catalytic Domain Complexed with 17


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of PDE4D Catalytic Domain Complexed with 17 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn501

b:20.1
occ:1.00
O A:HOH626 2.1 22.5 1.0
OD2 A:ASP201 2.2 10.5 1.0
OD1 A:ASP318 2.2 8.9 1.0
NE2 A:HIS200 2.3 11.9 1.0
NE2 A:HIS164 2.3 12.4 1.0
O2 A:8G7503 2.7 23.0 1.0
CG A:ASP318 3.0 16.1 1.0
CD2 A:HIS200 3.1 11.8 1.0
OD2 A:ASP318 3.1 12.9 1.0
CG A:ASP201 3.2 15.5 1.0
CE1 A:HIS164 3.3 10.3 1.0
CD2 A:HIS164 3.3 12.8 1.0
CE1 A:HIS200 3.4 11.5 1.0
MG A:MG502 3.7 15.8 1.0
OD1 A:ASP201 3.7 13.1 1.0
C5 A:8G7503 3.8 26.4 1.0
O A:HOH692 3.8 14.6 1.0
CD2 A:HIS160 4.2 14.4 1.0
CG A:HIS200 4.3 12.9 1.0
CB A:ASP318 4.4 15.3 1.0
CB A:ASP201 4.4 13.9 1.0
ND1 A:HIS164 4.4 12.0 1.0
ND1 A:HIS200 4.4 11.8 1.0
CG A:HIS164 4.4 16.4 1.0
NE2 A:HIS160 4.5 16.8 1.0
C4 A:8G7503 4.8 33.0 1.0
CG2 A:VAL168 4.8 9.1 1.0
O A:HOH625 4.9 15.8 1.0
CA A:ASP318 4.9 14.1 1.0

Zinc binding site 2 out of 2 in 7w4x

Go back to Zinc Binding Sites List in 7w4x
Zinc binding site 2 out of 2 in the Crystal Structure of PDE4D Catalytic Domain Complexed with 17


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of PDE4D Catalytic Domain Complexed with 17 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn501

b:28.8
occ:1.00
OD2 B:ASP201 2.1 15.6 1.0
NE2 B:HIS164 2.3 21.4 1.0
OD1 B:ASP318 2.3 20.0 1.0
O B:HOH650 2.3 15.4 1.0
NE2 B:HIS200 2.4 19.8 1.0
O2 B:8G7503 2.6 17.0 1.0
CD2 B:HIS200 3.1 19.3 1.0
CG B:ASP318 3.1 24.3 1.0
CG B:ASP201 3.2 20.4 1.0
CD2 B:HIS164 3.2 19.4 1.0
CE1 B:HIS164 3.2 15.6 1.0
OD2 B:ASP318 3.3 25.3 1.0
CE1 B:HIS200 3.5 22.3 1.0
MG B:MG502 3.6 17.9 1.0
OD1 B:ASP201 3.7 16.9 1.0
C5 B:8G7503 3.7 34.2 1.0
O B:HOH649 3.9 12.5 1.0
CD2 B:HIS160 4.1 18.4 1.0
CG B:HIS200 4.3 25.5 1.0
ND1 B:HIS164 4.3 23.9 1.0
CG B:HIS164 4.4 19.0 1.0
CB B:ASP201 4.4 20.2 1.0
NE2 B:HIS160 4.4 22.0 1.0
O B:HOH621 4.4 16.2 1.0
ND1 B:HIS200 4.4 21.5 1.0
CB B:ASP318 4.5 23.7 1.0
C4 B:8G7503 4.7 30.4 1.0
CG2 B:VAL168 4.9 21.9 1.0

Reference:

Z.Song, Y.Y.Huang, K.Q.Hou, L.Liu, F.Zhou, Y.Huang, G.Wan, H.B.Luo, X.F.Xiong. Discovery and Structural Optimization of Toddacoumalone Derivatives As Novel PDE4 Inhibitors For the Topical Treatment of Psoriasis. J.Med.Chem. V. 65 4238 2022.
ISSN: ISSN 0022-2623
PubMed: 35188767
DOI: 10.1021/ACS.JMEDCHEM.1C02058
Page generated: Wed Oct 30 13:39:07 2024

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