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Fluorine in PDB 3g4l: Crystal Structure of Human Phosphodiesterase 4D with Roflumilast

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 4D with Roflumilast

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 4D with Roflumilast:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 4D with Roflumilast, PDB code: 3g4l was solved by B.L.Staker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 99.665, 111.952, 161.701, 90.00, 90.00, 90.00
R / Rfree (%) 21.4 / 25.9

Other elements in 3g4l:

The structure of Crystal Structure of Human Phosphodiesterase 4D with Roflumilast also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms
Chlorine (Cl) 8 atoms
Zinc (Zn) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Phosphodiesterase 4D with Roflumilast (pdb code 3g4l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of Human Phosphodiesterase 4D with Roflumilast, PDB code: 3g4l:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 3g4l

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Fluorine binding site 1 out of 8 in the Crystal Structure of Human Phosphodiesterase 4D with Roflumilast


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Phosphodiesterase 4D with Roflumilast within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:34.2
occ:1.00
 F18 A:ROF901 0.0 34.2 1.0
C16 A:ROF901 1.4 35.0 1.0
F17 A:ROF901 2.3 34.3 1.0
O15 A:ROF901 2.3 36.2 1.0
C12 A:ROF901 2.8 38.6 1.0
C11 A:ROF901 2.9 38.8 1.0
CB A:ASN487 3.2 25.3 1.0
CE1 A:TYR495 3.5 29.0 1.0
OD1 A:ASN487 3.7 27.8 1.0
CG A:PRO488 3.8 26.4 1.0
CD A:PRO488 3.8 26.5 1.0
OE1 A:GLN535 3.9 30.6 1.0
CD1 A:TYR495 3.9 29.5 1.0
CG A:ASN487 4.0 26.4 1.0
C13 A:ROF901 4.1 39.7 1.0
CE2 A:PHE538 4.1 31.9 1.0
O A:HOH624 4.2 20.7 1.0
C10 A:ROF901 4.2 39.7 1.0
N A:PRO488 4.3 26.1 1.0
OG1 A:THR499 4.3 27.9 1.0
CA A:ASN487 4.4 25.2 1.0
NE2 A:GLN535 4.5 30.9 1.0
C A:ASN487 4.5 25.7 1.0
CD A:GLN535 4.6 32.0 1.0
O19 A:ROF901 4.6 39.0 1.0
CZ A:TYR495 4.6 28.5 1.0
CD2 A:PHE538 4.7 31.7 1.0
CB A:TRP498 4.7 27.3 1.0
CB A:PRO488 4.9 26.4 1.0
OH A:TYR495 4.9 28.5 1.0
CA A:PRO488 5.0 26.2 1.0

Fluorine binding site 2 out of 8 in 3g4l

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Fluorine binding site 2 out of 8 in the Crystal Structure of Human Phosphodiesterase 4D with Roflumilast


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Phosphodiesterase 4D with Roflumilast within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:34.3
occ:1.00
 F17 A:ROF901 0.0 34.3 1.0
C16 A:ROF901 1.4 35.0 1.0
O15 A:ROF901 2.2 36.2 1.0
F18 A:ROF901 2.3 34.2 1.0
C12 A:ROF901 3.0 38.6 1.0
C11 A:ROF901 3.1 38.8 1.0
C A:TRP498 3.1 27.0 1.0
O A:TRP498 3.2 26.3 1.0
N A:THR499 3.2 26.9 1.0
CA A:THR499 3.3 27.1 1.0
OG1 A:THR499 3.6 27.9 1.0
CB A:TRP498 3.6 27.3 1.0
CG2 A:ILE502 3.7 26.3 1.0
OD1 A:ASN487 3.9 27.8 1.0
CA A:TRP498 4.0 27.4 1.0
CB A:THR499 4.0 27.4 1.0
CB A:ILE502 4.1 26.7 1.0
C13 A:ROF901 4.3 39.7 1.0
CB A:ASN487 4.3 25.3 1.0
CE1 A:TYR325 4.3 22.2 1.0
C10 A:ROF901 4.5 39.7 1.0
NE2 A:GLN535 4.5 30.9 1.0
CG A:ASN487 4.5 26.4 1.0
C A:THR499 4.5 27.1 1.0
O A:TYR495 4.5 30.3 1.0
CE1 A:TYR495 4.6 29.0 1.0
CG2 A:THR499 4.6 26.1 1.0
CD1 A:TYR495 4.7 29.5 1.0
O19 A:ROF901 4.8 39.0 1.0
OE1 A:GLN535 4.8 30.6 1.0
O A:THR499 4.8 27.2 1.0
CG A:TRP498 4.9 26.9 1.0
CD1 A:TYR325 4.9 21.0 1.0
CD A:GLN535 5.0 32.0 1.0
CG1 A:ILE502 5.0 26.8 1.0

Fluorine binding site 3 out of 8 in 3g4l

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Fluorine binding site 3 out of 8 in the Crystal Structure of Human Phosphodiesterase 4D with Roflumilast


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Phosphodiesterase 4D with Roflumilast within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F902

b:37.7
occ:1.00
 F18 B:ROF902 0.0 37.7 1.0
C16 B:ROF902 1.4 36.0 1.0
F17 B:ROF902 2.2 35.1 1.0
O15 B:ROF902 2.3 35.5 1.0
C12 B:ROF902 2.8 37.0 1.0
C11 B:ROF902 2.9 36.0 1.0
CB B:ASN487 3.2 26.2 1.0
CE1 B:TYR495 3.6 29.7 1.0
CG B:PRO488 3.7 26.0 1.0
CD B:PRO488 3.8 26.5 1.0
OD1 B:ASN487 3.8 27.7 1.0
OE1 B:GLN535 3.8 33.5 1.0
CE2 B:PHE538 3.9 31.2 1.0
C13 B:ROF902 4.0 37.7 1.0
CG B:ASN487 4.0 26.5 1.0
C10 B:ROF902 4.1 36.0 1.0
CD1 B:TYR495 4.1 29.9 1.0
N B:PRO488 4.2 26.3 1.0
O B:HOH52 4.3 24.2 1.0
OG1 B:THR499 4.3 27.2 1.0
CD2 B:PHE538 4.4 31.0 1.0
CA B:ASN487 4.4 26.2 1.0
C B:ASN487 4.5 26.3 1.0
CZ B:TYR495 4.6 29.8 1.0
O19 B:ROF902 4.6 37.8 1.0
CD B:GLN535 4.6 32.9 1.0
NE2 B:GLN535 4.7 32.9 1.0
CB B:PRO488 4.7 26.3 1.0
OH B:TYR495 4.8 29.4 1.0
CA B:PRO488 4.9 26.4 1.0
CZ B:PHE538 4.9 30.7 1.0
CB B:TRP498 4.9 28.1 1.0
C14 B:ROF902 5.0 37.6 1.0

Fluorine binding site 4 out of 8 in 3g4l

Go back to Fluorine Binding Sites List in 3g4l
Fluorine binding site 4 out of 8 in the Crystal Structure of Human Phosphodiesterase 4D with Roflumilast


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Phosphodiesterase 4D with Roflumilast within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F902

b:35.1
occ:1.00
 F17 B:ROF902 0.0 35.1 1.0
C16 B:ROF902 1.4 36.0 1.0
F18 B:ROF902 2.2 37.7 1.0
O15 B:ROF902 2.3 35.5 1.0
C12 B:ROF902 3.0 37.0 1.0
C11 B:ROF902 3.1 36.0 1.0
N B:THR499 3.3 28.0 1.0
C B:TRP498 3.3 28.2 1.0
CB B:TRP498 3.4 28.1 1.0
CA B:THR499 3.5 27.7 1.0
O B:TRP498 3.5 28.7 1.0
OD1 B:ASN487 3.5 27.7 1.0
OG1 B:THR499 3.6 27.2 1.0
CB B:ASN487 3.9 26.2 1.0
CA B:TRP498 4.0 28.3 1.0
CG B:ASN487 4.1 26.5 1.0
CG2 B:ILE502 4.1 26.6 1.0
CB B:THR499 4.2 27.5 1.0
C13 B:ROF902 4.3 37.7 1.0
C10 B:ROF902 4.4 36.0 1.0
CB B:ILE502 4.4 26.6 1.0
CE1 B:TYR495 4.4 29.7 1.0
CE1 B:TYR325 4.5 22.4 1.0
CD1 B:TYR495 4.6 29.9 1.0
O B:TYR495 4.6 30.9 1.0
OE1 B:GLN535 4.7 33.5 1.0
NE2 B:GLN535 4.7 32.9 1.0
CG B:TRP498 4.7 27.6 1.0
C B:THR499 4.8 27.9 1.0
O19 B:ROF902 4.9 37.8 1.0

Fluorine binding site 5 out of 8 in 3g4l

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Fluorine binding site 5 out of 8 in the Crystal Structure of Human Phosphodiesterase 4D with Roflumilast


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human Phosphodiesterase 4D with Roflumilast within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F903

b:34.8
occ:1.00
 F18 C:ROF903 0.0 34.8 1.0
C16 C:ROF903 1.4 35.3 1.0
F17 C:ROF903 2.2 35.2 1.0
O15 C:ROF903 2.3 36.1 1.0
C12 C:ROF903 2.9 35.1 1.0
C11 C:ROF903 3.0 34.2 1.0
CE1 C:TYR495 3.3 30.8 1.0
CB C:ASN487 3.5 26.0 1.0
CG C:PRO488 3.5 27.3 1.0
CD C:PRO488 3.6 27.0 1.0
OE1 C:GLN535 3.7 32.2 1.0
CE2 C:PHE538 3.8 31.8 1.0
CD1 C:TYR495 3.9 30.5 1.0
O C:HOH67 4.0 27.5 1.0
C13 C:ROF903 4.0 34.6 1.0
OD1 C:ASN487 4.0 27.5 1.0
N C:PRO488 4.1 27.0 1.0
CG C:ASN487 4.3 26.5 1.0
C10 C:ROF903 4.3 34.1 1.0
CZ C:TYR495 4.3 30.6 1.0
CD2 C:PHE538 4.4 31.8 1.0
OG1 C:THR499 4.4 28.7 1.0
CD C:GLN535 4.4 32.6 1.0
OH C:TYR495 4.5 30.6 1.0
O19 C:ROF903 4.5 34.7 1.0
NE2 C:GLN535 4.5 31.8 1.0
CA C:ASN487 4.6 25.9 1.0
C C:ASN487 4.6 26.4 1.0
CB C:PRO488 4.6 27.5 1.0
CA C:PRO488 4.8 27.3 1.0
CB C:TRP498 4.9 27.9 1.0
CZ C:PHE538 4.9 30.8 1.0

Fluorine binding site 6 out of 8 in 3g4l

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Fluorine binding site 6 out of 8 in the Crystal Structure of Human Phosphodiesterase 4D with Roflumilast


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human Phosphodiesterase 4D with Roflumilast within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F903

b:35.2
occ:1.00
 F17 C:ROF903 0.0 35.2 1.0
C16 C:ROF903 1.4 35.3 1.0
F18 C:ROF903 2.2 34.8 1.0
O15 C:ROF903 2.3 36.1 1.0
C12 C:ROF903 3.0 35.1 1.0
C11 C:ROF903 3.1 34.2 1.0
N C:THR499 3.2 27.7 1.0
C C:TRP498 3.3 28.1 1.0
CA C:THR499 3.4 27.7 1.0
CB C:TRP498 3.4 27.9 1.0
O C:TRP498 3.5 28.4 1.0
OG1 C:THR499 3.6 28.7 1.0
CG2 C:ILE502 3.8 26.2 1.0
OD1 C:ASN487 3.9 27.5 1.0
CA C:TRP498 4.0 28.1 1.0
CB C:THR499 4.1 27.8 1.0
CB C:ASN487 4.1 26.0 1.0
CE1 C:TYR495 4.3 30.8 1.0
C13 C:ROF903 4.3 34.6 1.0
CB C:ILE502 4.3 27.3 1.0
CG C:ASN487 4.4 26.5 1.0
C10 C:ROF903 4.5 34.1 1.0
CD1 C:TYR495 4.5 30.5 1.0
O C:TYR495 4.5 30.6 1.0
OE1 C:GLN535 4.6 32.2 1.0
CE1 C:TYR325 4.6 22.9 1.0
NE2 C:GLN535 4.6 31.8 1.0
C C:THR499 4.7 27.8 1.0
CG C:TRP498 4.7 27.8 1.0
O19 C:ROF903 4.8 34.7 1.0
CD C:GLN535 4.9 32.6 1.0
CG2 C:THR499 4.9 26.4 1.0

Fluorine binding site 7 out of 8 in 3g4l

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Fluorine binding site 7 out of 8 in the Crystal Structure of Human Phosphodiesterase 4D with Roflumilast


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Human Phosphodiesterase 4D with Roflumilast within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F904

b:29.1
occ:1.00
 F18 D:ROF904 0.0 29.1 1.0
C16 D:ROF904 1.4 30.0 1.0
F17 D:ROF904 2.2 29.8 1.0
O15 D:ROF904 2.3 31.7 1.0
C12 D:ROF904 2.9 34.1 1.0
C11 D:ROF904 3.0 35.1 1.0
CB D:ASN487 3.1 24.9 1.0
CE1 D:TYR495 3.5 28.7 1.0
CD D:PRO488 3.7 25.6 1.0
CG D:PRO488 3.7 25.8 1.0
OD1 D:ASN487 3.8 24.9 1.0
OE1 D:GLN535 3.9 33.3 1.0
CE2 D:PHE538 3.9 30.8 1.0
CG D:ASN487 4.0 25.2 1.0
O D:HOH118 4.0 19.8 1.0
CD1 D:TYR495 4.0 30.0 1.0
N D:PRO488 4.1 25.7 1.0
C13 D:ROF904 4.1 34.9 1.0
C10 D:ROF904 4.3 36.5 1.0
CA D:ASN487 4.3 24.9 1.0
C D:ASN487 4.4 25.2 1.0
CD2 D:PHE538 4.4 31.9 1.0
OG1 D:THR499 4.5 26.9 1.0
CZ D:TYR495 4.6 28.4 1.0
CD D:GLN535 4.6 33.1 1.0
NE2 D:GLN535 4.7 30.2 1.0
O19 D:ROF904 4.7 35.4 1.0
CB D:TRP498 4.8 27.2 1.0
CB D:PRO488 4.8 25.5 1.0
OH D:TYR495 4.8 27.0 1.0
CA D:PRO488 4.9 25.7 1.0
N D:ASN487 4.9 24.1 1.0

Fluorine binding site 8 out of 8 in 3g4l

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Fluorine binding site 8 out of 8 in the Crystal Structure of Human Phosphodiesterase 4D with Roflumilast


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Human Phosphodiesterase 4D with Roflumilast within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F904

b:29.8
occ:1.00
 F17 D:ROF904 0.0 29.8 1.0
C16 D:ROF904 1.4 30.0 1.0
F18 D:ROF904 2.2 29.1 1.0
O15 D:ROF904 2.3 31.7 1.0
C12 D:ROF904 3.1 34.1 1.0
O D:TRP498 3.2 27.2 1.0
C D:TRP498 3.2 27.0 1.0
C11 D:ROF904 3.2 35.1 1.0
N D:THR499 3.3 26.9 1.0
CB D:TRP498 3.5 27.2 1.0
CA D:THR499 3.5 26.8 1.0
OG1 D:THR499 3.6 26.9 1.0
OD1 D:ASN487 3.7 24.9 1.0
CG2 D:ILE502 3.9 28.0 1.0
CA D:TRP498 4.0 27.3 1.0
CB D:ASN487 4.0 24.9 1.0
CB D:THR499 4.2 26.7 1.0
CG D:ASN487 4.3 25.2 1.0
C13 D:ROF904 4.3 34.9 1.0
CB D:ILE502 4.4 27.2 1.0
CE1 D:TYR495 4.5 28.7 1.0
CE1 D:TYR325 4.5 21.8 1.0
O D:TYR495 4.5 29.6 1.0
C10 D:ROF904 4.6 36.5 1.0
CD1 D:TYR495 4.6 30.0 1.0
C D:THR499 4.7 26.8 1.0
NE2 D:GLN535 4.7 30.2 1.0
OE1 D:GLN535 4.7 33.3 1.0
CG D:TRP498 4.8 26.1 1.0
O19 D:ROF904 4.9 35.4 1.0
CG2 D:THR499 4.9 26.0 1.0
CD D:GLN535 5.0 33.1 1.0

Reference:

A.B.Burgin, O.T.Magnusson, J.Singh, P.Witte, B.L.Staker, J.M.Bjornsson, M.Thorsteinsdottir, S.Hrafnsdottir, T.Hagen, A.S.Kiselyov, L.J.Stewart, M.E.Gurney. Design of Phosphodiesterase 4D (PDE4D) Allosteric Modulators For Enhancing Cognition with Improved Safety. Nat.Biotechnol. V. 28 63 2010.
ISSN: ISSN 1087-0156
PubMed: 20037581
DOI: 10.1038/NBT.1598
Page generated: Mon Jul 14 16:27:32 2025

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