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Magnesium in PDB 6blf: PDE2 Complexed with 2-[6-Fluoro-8-Methylsulfonyl-9-[(1R)-1-[4- (Trifluoromethyl)Phenyl]Ethyl]-1,2,3,4-Tetrahydrocarbazol-1-Yl]Acetic Acid

Enzymatic activity of PDE2 Complexed with 2-[6-Fluoro-8-Methylsulfonyl-9-[(1R)-1-[4- (Trifluoromethyl)Phenyl]Ethyl]-1,2,3,4-Tetrahydrocarbazol-1-Yl]Acetic Acid

All present enzymatic activity of PDE2 Complexed with 2-[6-Fluoro-8-Methylsulfonyl-9-[(1R)-1-[4- (Trifluoromethyl)Phenyl]Ethyl]-1,2,3,4-Tetrahydrocarbazol-1-Yl]Acetic Acid:
3.1.4.17;

Protein crystallography data

The structure of PDE2 Complexed with 2-[6-Fluoro-8-Methylsulfonyl-9-[(1R)-1-[4- (Trifluoromethyl)Phenyl]Ethyl]-1,2,3,4-Tetrahydrocarbazol-1-Yl]Acetic Acid, PDB code: 6blf was solved by H.P.Su, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.72 / 2.11
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 72.030, 95.830, 104.130, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 22.8

Other elements in 6blf:

The structure of PDE2 Complexed with 2-[6-Fluoro-8-Methylsulfonyl-9-[(1R)-1-[4- (Trifluoromethyl)Phenyl]Ethyl]-1,2,3,4-Tetrahydrocarbazol-1-Yl]Acetic Acid also contains other interesting chemical elements:

Fluorine (F) 8 atoms
Zinc (Zn) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the PDE2 Complexed with 2-[6-Fluoro-8-Methylsulfonyl-9-[(1R)-1-[4- (Trifluoromethyl)Phenyl]Ethyl]-1,2,3,4-Tetrahydrocarbazol-1-Yl]Acetic Acid (pdb code 6blf). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the PDE2 Complexed with 2-[6-Fluoro-8-Methylsulfonyl-9-[(1R)-1-[4- (Trifluoromethyl)Phenyl]Ethyl]-1,2,3,4-Tetrahydrocarbazol-1-Yl]Acetic Acid, PDB code: 6blf:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 6blf

Go back to Magnesium Binding Sites List in 6blf
Magnesium binding site 1 out of 2 in the PDE2 Complexed with 2-[6-Fluoro-8-Methylsulfonyl-9-[(1R)-1-[4- (Trifluoromethyl)Phenyl]Ethyl]-1,2,3,4-Tetrahydrocarbazol-1-Yl]Acetic Acid


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of PDE2 Complexed with 2-[6-Fluoro-8-Methylsulfonyl-9-[(1R)-1-[4- (Trifluoromethyl)Phenyl]Ethyl]-1,2,3,4-Tetrahydrocarbazol-1-Yl]Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg1002

b:17.3
occ:1.00
 O A:HOH1137 2.0 17.2 1.0
OD1 A:ASP697 2.0 15.7 1.0
O A:HOH1156 2.1 20.9 1.0
O A:HOH1102 2.1 18.8 1.0
O A:HOH1125 2.1 20.7 1.0
O A:HOH1167 2.1 17.9 1.0
CG A:ASP697 3.1 18.5 1.0
OD2 A:ASP697 3.5 17.8 1.0
ZN A:ZN1001 3.9 22.0 1.0
O A:HOH1147 4.0 20.4 1.0
NE2 A:HIS730 4.0 18.2 1.0
O A:HOH1178 4.1 29.7 1.0
OG1 A:THR768 4.1 20.0 1.0
O A:HIS696 4.1 17.3 1.0
CD2 A:HIS696 4.2 18.9 1.0
CD2 A:HIS730 4.3 18.5 1.0
OE2 A:GLU727 4.3 28.4 1.0
CB A:ASP697 4.4 15.2 1.0
CD2 A:HIS700 4.5 15.4 1.0
CB A:THR768 4.5 24.8 1.0
OD2 A:ASP808 4.5 26.9 1.0
NE2 A:HIS656 4.6 17.6 1.0
O A:THR768 4.6 22.0 1.0
CD2 A:HIS656 4.7 17.3 1.0
NE2 A:HIS696 4.7 19.7 1.0
CA A:ASP697 4.8 14.5 1.0
NE2 A:HIS700 4.8 16.0 1.0
O A:HOH1133 4.9 33.6 1.0
C A:HIS696 5.0 18.9 1.0

Magnesium binding site 2 out of 2 in 6blf

Go back to Magnesium Binding Sites List in 6blf
Magnesium binding site 2 out of 2 in the PDE2 Complexed with 2-[6-Fluoro-8-Methylsulfonyl-9-[(1R)-1-[4- (Trifluoromethyl)Phenyl]Ethyl]-1,2,3,4-Tetrahydrocarbazol-1-Yl]Acetic Acid


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of PDE2 Complexed with 2-[6-Fluoro-8-Methylsulfonyl-9-[(1R)-1-[4- (Trifluoromethyl)Phenyl]Ethyl]-1,2,3,4-Tetrahydrocarbazol-1-Yl]Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg1002

b:18.8
occ:1.00
 OD1 B:ASP697 2.0 17.7 1.0
O B:HOH1111 2.1 21.9 1.0
O B:HOH1183 2.1 15.7 1.0
O B:HOH1169 2.1 24.3 1.0
O B:HOH1103 2.2 14.5 1.0
O B:HOH1121 2.3 18.4 1.0
CG B:ASP697 3.0 19.4 1.0
OD2 B:ASP697 3.4 20.8 1.0
ZN B:ZN1001 4.0 22.1 1.0
O B:HOH1176 4.0 20.6 1.0
NE2 B:HIS730 4.1 18.9 1.0
OG1 B:THR768 4.1 17.6 1.0
O B:HOH1184 4.1 25.2 1.0
OE2 B:GLU727 4.2 27.7 1.0
O B:HIS696 4.2 18.4 1.0
CD2 B:HIS730 4.3 19.6 1.0
CD2 B:HIS696 4.3 17.1 1.0
CB B:ASP697 4.4 15.4 1.0
CD2 B:HIS700 4.5 19.2 1.0
CB B:THR768 4.5 23.5 1.0
OD2 B:ASP808 4.6 28.2 1.0
NE2 B:HIS656 4.6 20.9 1.0
O B:THR768 4.7 23.1 1.0
CA B:ASP697 4.7 15.1 1.0
CD2 B:HIS656 4.7 20.8 1.0
NE2 B:HIS696 4.8 17.4 1.0
NE2 B:HIS700 4.8 19.4 1.0

Reference:

H.P.Su, H.P.Su. N/A N/A.
Page generated: Mon Sep 30 19:48:50 2024

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