Atomistry » Fluorine » PDB 6bkw-6bz2 » 6blf
Atomistry »
  Fluorine »
    PDB 6bkw-6bz2 »
      6blf »

Fluorine 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:

Magnesium (Mg) 2 atoms
Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 8 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 6blf

Go back to Fluorine Binding Sites List in 6blf
Fluorine binding site 1 out of 8 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 Fluorine with other atoms in the F 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:F1000

b:28.1
occ:1.00
 F3 A:DY11000 0.0 28.1 1.0
C1 A:DY11000 1.4 26.2 1.0
C A:DY11000 2.3 23.5 1.0
C2 A:DY11000 2.3 25.3 1.0
OE1 A:GLN859 3.0 29.2 1.0
OH A:TYR827 3.2 27.1 1.0
CG A:PHE862 3.3 29.7 1.0
CD2 A:PHE862 3.3 32.7 1.0
CB A:PHE862 3.5 28.2 1.0
O A:HOH1103 3.5 26.8 1.0
C5 A:DY11000 3.6 25.1 1.0
C3 A:DY11000 3.6 25.2 1.0
O A:HOH1170 3.7 32.6 1.0
CD1 A:PHE862 3.9 32.6 1.0
CE2 A:PHE862 4.0 35.1 1.0
CZ A:TYR827 4.0 29.2 1.0
C4 A:DY11000 4.1 23.4 1.0
CD A:GLN859 4.1 33.9 1.0
O A:HOH1152 4.5 28.0 1.0
CE1 A:TYR827 4.5 26.2 1.0
CE1 A:PHE862 4.5 33.1 1.0
CZ A:PHE862 4.6 32.4 1.0
CG2 A:ILE826 4.7 21.2 1.0
O A:LEU858 4.7 23.3 1.0
C6 A:DY11000 4.9 26.9 1.0
C23 A:DY11000 4.9 29.9 1.0
NE2 A:GLN859 4.9 25.4 1.0
CE2 A:TYR827 4.9 22.6 1.0
CA A:GLN859 5.0 22.7 1.0

Fluorine binding site 2 out of 8 in 6blf

Go back to Fluorine Binding Sites List in 6blf
Fluorine binding site 2 out of 8 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 Fluorine with other atoms in the F 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
A:F1000

b:37.5
occ:1.00
 F2 A:DY11000 0.0 37.5 1.0
C16 A:DY11000 1.3 35.2 1.0
F A:DY11000 2.1 35.2 1.0
F1 A:DY11000 2.1 33.8 1.0
C13 A:DY11000 2.4 31.5 1.0
C12 A:DY11000 2.7 28.1 1.0
CD1 A:LEU770 3.3 32.8 1.0
C14 A:DY11000 3.6 29.2 1.0
CG2 A:ILE866 3.8 35.8 1.0
CD1 A:ILE870 4.1 34.4 1.0
CA A:LEU770 4.1 26.4 1.0
C11 A:DY11000 4.1 27.5 1.0
CB A:HIS773 4.2 31.2 1.0
CG A:HIS773 4.2 33.8 1.0
CB A:LEU770 4.3 25.4 1.0
CD2 A:HIS773 4.3 35.2 1.0
CG A:LEU770 4.4 30.1 1.0
CG2 A:THR805 4.4 22.1 1.0
CD1 A:LEU809 4.5 26.2 1.0
CB A:THR805 4.6 27.9 1.0
N A:LEU770 4.7 25.4 1.0
C15 A:DY11000 4.8 27.9 1.0
CD2 A:LEU809 4.9 29.8 1.0
C10 A:DY11000 5.0 28.5 1.0

Fluorine binding site 3 out of 8 in 6blf

Go back to Fluorine Binding Sites List in 6blf
Fluorine binding site 3 out of 8 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 Fluorine with other atoms in the F binding site number 3 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:F1000

b:33.8
occ:1.00
 F1 A:DY11000 0.0 33.8 1.0
C16 A:DY11000 1.3 35.2 1.0
F A:DY11000 2.1 35.2 1.0
F2 A:DY11000 2.1 37.5 1.0
C13 A:DY11000 2.3 31.5 1.0
C14 A:DY11000 2.9 29.2 1.0
O A:THR768 3.2 22.0 1.0
C12 A:DY11000 3.5 28.1 1.0
C A:THR768 3.6 24.2 1.0
N A:LEU770 3.7 25.4 1.0
CG2 A:THR805 3.7 22.1 1.0
CA A:LEU770 3.8 26.4 1.0
C A:ASP769 3.8 27.2 1.0
O A:ASP769 4.0 27.5 1.0
O A:ALA767 4.1 24.5 1.0
CA A:THR768 4.1 20.6 1.0
C15 A:DY11000 4.2 27.9 1.0
N A:ASP769 4.2 21.2 1.0
CB A:HIS773 4.4 31.2 1.0
CB A:THR805 4.4 27.9 1.0
CB A:LEU770 4.5 25.4 1.0
O A:HOH1154 4.5 31.6 1.0
CA A:ASP769 4.5 22.3 1.0
CD1 A:LEU770 4.6 32.8 1.0
C11 A:DY11000 4.7 27.5 1.0
C A:ALA767 5.0 25.1 1.0
C A:LEU770 5.0 34.3 1.0
C10 A:DY11000 5.0 28.5 1.0

Fluorine binding site 4 out of 8 in 6blf

Go back to Fluorine Binding Sites List in 6blf
Fluorine binding site 4 out of 8 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 Fluorine with other atoms in the F binding site number 4 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:F1000

b:35.2
occ:1.00
 F A:DY11000 0.0 35.2 1.0
C16 A:DY11000 1.3 35.2 1.0
F2 A:DY11000 2.1 37.5 1.0
F1 A:DY11000 2.1 33.8 1.0
C13 A:DY11000 2.3 31.5 1.0
C14 A:DY11000 3.1 29.2 1.0
C12 A:DY11000 3.3 28.1 1.0
CB A:THR805 3.3 27.9 1.0
CG2 A:THR805 3.4 22.1 1.0
CA A:THR805 3.8 21.8 1.0
CG A:LEU809 3.9 26.1 1.0
O A:THR805 4.0 27.0 1.0
CD2 A:LEU809 4.0 29.8 1.0
CD1 A:LEU809 4.0 26.2 1.0
CD1 A:ILE870 4.2 34.4 1.0
C15 A:DY11000 4.3 27.9 1.0
C A:THR805 4.4 28.0 1.0
C11 A:DY11000 4.5 27.5 1.0
CB A:ASP808 4.5 21.0 1.0
OG1 A:THR805 4.6 31.1 1.0
O A:THR768 4.7 22.0 1.0
OD2 A:ASP808 4.7 26.9 1.0
C10 A:DY11000 4.9 28.5 1.0

Fluorine binding site 5 out of 8 in 6blf

Go back to Fluorine Binding Sites List in 6blf
Fluorine binding site 5 out of 8 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 Fluorine with other atoms in the F binding site number 5 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:F1000

b:30.5
occ:1.00
 F3 B:DY11000 0.0 30.5 1.0
C1 B:DY11000 1.4 29.2 1.0
C B:DY11000 2.3 27.1 1.0
C2 B:DY11000 2.3 29.5 1.0
NE2 B:GLN859 3.0 23.9 1.0
CG B:PHE862 3.4 29.2 1.0
OH B:TYR827 3.4 27.4 1.0
O B:HOH1145 3.5 28.1 1.0
CB B:PHE862 3.5 26.9 1.0
CD2 B:PHE862 3.5 31.4 1.0
O B:HOH1166 3.6 32.0 1.0
C5 B:DY11000 3.6 26.9 1.0
C3 B:DY11000 3.6 28.9 1.0
CD1 B:PHE862 3.9 32.3 1.0
C4 B:DY11000 4.1 26.1 1.0
CD B:GLN859 4.2 40.0 1.0
CE2 B:PHE862 4.2 33.7 1.0
CZ B:TYR827 4.2 29.4 1.0
O B:HOH1170 4.5 28.0 1.0
CE1 B:PHE862 4.5 32.7 1.0
O B:LEU858 4.6 29.7 1.0
CZ B:PHE862 4.7 31.3 1.0
CG2 B:ILE826 4.7 25.8 1.0
CE1 B:TYR827 4.8 25.4 1.0
OE1 B:GLN859 4.8 31.1 1.0
C6 B:DY11000 4.9 25.7 1.0
CA B:GLN859 4.9 24.7 1.0
C23 B:DY11000 4.9 31.4 1.0

Fluorine binding site 6 out of 8 in 6blf

Go back to Fluorine Binding Sites List in 6blf
Fluorine binding site 6 out of 8 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 Fluorine with other atoms in the F binding site number 6 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:F1000

b:38.6
occ:1.00
 F2 B:DY11000 0.0 38.6 1.0
C16 B:DY11000 1.3 33.4 1.0
F1 B:DY11000 2.1 33.6 1.0
F B:DY11000 2.1 31.7 1.0
C13 B:DY11000 2.3 27.1 1.0
C12 B:DY11000 2.7 24.9 1.0
CD1 B:LEU770 3.2 32.2 1.0
C14 B:DY11000 3.6 24.4 1.0
CG2 B:ILE866 4.0 23.9 1.0
C11 B:DY11000 4.1 25.0 1.0
CD1 B:ILE870 4.1 23.6 1.0
CA B:LEU770 4.2 25.8 1.0
CB B:LEU770 4.2 26.8 1.0
CB B:HIS773 4.2 25.3 1.0
CG B:LEU770 4.3 31.6 1.0
CD2 B:HIS773 4.3 30.0 1.0
CG B:HIS773 4.3 28.4 1.0
CG2 B:THR805 4.4 21.4 1.0
CD1 B:LEU809 4.4 20.9 1.0
CB B:THR805 4.6 21.9 1.0
C15 B:DY11000 4.8 24.4 1.0
N B:LEU770 4.8 24.7 1.0
C10 B:DY11000 5.0 25.9 1.0
CG B:LEU809 5.0 21.1 1.0

Fluorine binding site 7 out of 8 in 6blf

Go back to Fluorine Binding Sites List in 6blf
Fluorine binding site 7 out of 8 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 Fluorine with other atoms in the F binding site number 7 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:F1000

b:33.6
occ:1.00
 F1 B:DY11000 0.0 33.6 1.0
C16 B:DY11000 1.3 33.4 1.0
F2 B:DY11000 2.1 38.6 1.0
F B:DY11000 2.1 31.7 1.0
C13 B:DY11000 2.3 27.1 1.0
C14 B:DY11000 3.1 24.4 1.0
CG2 B:THR805 3.3 21.4 1.0
CB B:THR805 3.3 21.9 1.0
C12 B:DY11000 3.3 24.9 1.0
CA B:THR805 3.8 18.5 1.0
CG B:LEU809 4.0 21.1 1.0
O B:THR805 4.1 19.0 1.0
CD1 B:LEU809 4.1 20.9 1.0
CD2 B:LEU809 4.2 21.1 1.0
C15 B:DY11000 4.3 24.4 1.0
CD1 B:ILE870 4.3 23.6 1.0
C B:THR805 4.4 19.9 1.0
CB B:ASP808 4.5 16.7 1.0
C11 B:DY11000 4.5 25.0 1.0
OG1 B:THR805 4.5 24.2 1.0
OD2 B:ASP808 4.5 28.2 1.0
O B:THR768 4.6 23.1 1.0
CG B:ASP808 4.9 21.2 1.0
C10 B:DY11000 4.9 25.9 1.0

Fluorine binding site 8 out of 8 in 6blf

Go back to Fluorine Binding Sites List in 6blf
Fluorine binding site 8 out of 8 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 Fluorine with other atoms in the F binding site number 8 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:F1000

b:31.7
occ:1.00
 F B:DY11000 0.0 31.7 1.0
C16 B:DY11000 1.3 33.4 1.0
F2 B:DY11000 2.1 38.6 1.0
F1 B:DY11000 2.1 33.6 1.0
C13 B:DY11000 2.4 27.1 1.0
C14 B:DY11000 2.9 24.4 1.0
O B:THR768 3.2 23.1 1.0
C12 B:DY11000 3.5 24.9 1.0
N B:LEU770 3.6 24.7 1.0
CA B:LEU770 3.6 25.8 1.0
C B:THR768 3.6 23.9 1.0
CG2 B:THR805 3.8 21.4 1.0
C B:ASP769 3.8 25.0 1.0
O B:ASP769 4.0 24.1 1.0
O B:ALA767 4.1 26.6 1.0
CA B:THR768 4.1 20.8 1.0
CB B:LEU770 4.2 26.8 1.0
C15 B:DY11000 4.2 24.4 1.0
CB B:HIS773 4.3 25.3 1.0
N B:ASP769 4.3 19.2 1.0
O B:HOH1128 4.3 31.1 1.0
CD1 B:LEU770 4.4 32.2 1.0
CB B:THR805 4.6 21.9 1.0
CA B:ASP769 4.6 19.8 1.0
C11 B:DY11000 4.7 25.0 1.0
C B:LEU770 4.8 29.9 1.0
CG B:LEU770 5.0 31.6 1.0
CG B:HIS773 5.0 28.4 1.0
C10 B:DY11000 5.0 25.9 1.0

Reference:

H.P.Su, H.P.Su. N/A N/A.
Page generated: Thu Aug 1 18:12:58 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