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Fluorine in PDB 4g4m: Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13)

Protein crystallography data

The structure of Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13), PDB code: 4g4m was solved by B.C.Buer, J.L.Meagher, J.A.Stuckey, E.N.G.Marsh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.48
Space group I 41
Cell size a, b, c (Å), α, β, γ (°) 49.581, 49.581, 41.569, 90.00, 90.00, 90.00
R / Rfree (%) 25.2 / 31.8

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 36;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13) (pdb code 4g4m). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 36 binding sites of Fluorine where determined in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13), PDB code: 4g4m:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 36 in 4g4m

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Fluorine binding site 1 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13)


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 the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F6

b:41.9
occ:1.00
 FAC A:6FL6 0.0 41.9 1.0
CD1 A:6FL6 1.3 40.7 1.0
FAD A:6FL6 2.1 42.4 1.0
FAE A:6FL6 2.2 45.0 1.0
CG A:6FL6 2.3 37.4 1.0
CB A:6FL6 2.6 29.6 1.0
CD1 B:LEU24 3.6 40.1 1.0
CD2 A:6FL6 3.7 40.5 1.0
O A:ASN2 3.7 27.1 1.0
CA A:ALA3 3.9 26.7 1.0
C5 A:PG4101 4.0 55.4 1.0
FAF A:6FL6 4.0 43.8 1.0
FAH A:6FL6 4.0 42.9 1.0
CA A:6FL6 4.1 24.3 1.0
C A:ASN2 4.2 30.1 1.0
O A:ALA3 4.3 26.6 1.0
N A:ALA3 4.4 27.1 1.0
CG B:LEU24 4.4 42.5 1.0
CD2 B:LEU24 4.4 45.0 1.0
O3 A:PG4101 4.5 57.3 1.0
N A:6FL6 4.6 24.2 1.0
C A:ALA3 4.6 28.9 1.0
FAG A:6FL6 4.7 38.5 1.0
CB A:ALA3 4.8 30.0 1.0
C A:6FL6 4.9 24.0 1.0

Fluorine binding site 2 out of 36 in 4g4m

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Fluorine binding site 2 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13)


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 the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F6

b:42.4
occ:1.00
 FAD A:6FL6 0.0 42.4 1.0
CD1 A:6FL6 1.3 40.7 1.0
FAC A:6FL6 2.1 41.9 1.0
FAE A:6FL6 2.1 45.0 1.0
CG A:6FL6 2.3 37.4 1.0
FAF A:6FL6 2.6 43.8 1.0
CD2 A:6FL6 2.7 40.5 1.0
FAH A:6FL6 2.8 42.9 1.0
CB A:6FL6 3.1 29.6 1.0
FAG A:6FL6 4.0 38.5 1.0
C5 A:PG4101 4.4 55.4 1.0
CA A:6FL6 4.4 24.3 1.0
CD1 B:LEU24 4.6 40.1 1.0
FAC A:6FL10 4.9 33.6 1.0

Fluorine binding site 3 out of 36 in 4g4m

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Fluorine binding site 3 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13)


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 the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F6

b:45.0
occ:1.00
 FAE A:6FL6 0.0 45.0 1.0
CD1 A:6FL6 1.3 40.7 1.0
FAD A:6FL6 2.1 42.4 1.0
FAC A:6FL6 2.2 41.9 1.0
CG A:6FL6 2.4 37.4 1.0
FAH A:6FL6 2.7 42.9 1.0
CD2 A:6FL6 3.1 40.5 1.0
C5 A:PG4101 3.1 55.4 1.0
CB A:6FL6 3.6 29.6 1.0
OD1 A:ASN2 3.7 50.7 1.0
O A:ASN2 3.8 27.1 1.0
FAF A:6FL6 3.8 43.8 1.0
C6 A:PG4101 4.0 54.4 1.0
FAG A:6FL6 4.1 38.5 1.0
O3 A:PG4101 4.2 57.3 1.0
C A:ASN2 4.3 30.1 1.0
CG A:ASN2 4.5 57.6 1.0
CB A:ASN2 4.7 37.8 1.0
CA A:6FL6 4.9 24.3 1.0
CA A:ASN2 4.9 31.1 1.0
N A:ALA3 5.0 27.1 1.0
C7 A:PG4101 5.0 52.4 1.0

Fluorine binding site 4 out of 36 in 4g4m

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Fluorine binding site 4 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13)


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 the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F6

b:43.8
occ:1.00
 FAF A:6FL6 0.0 43.8 1.0
CD2 A:6FL6 1.3 40.5 1.0
FAH A:6FL6 2.1 42.9 1.0
FAG A:6FL6 2.2 38.5 1.0
CG A:6FL6 2.4 37.4 1.0
FAD A:6FL6 2.6 42.4 1.0
CB A:6FL6 2.9 29.6 1.0
CD1 A:6FL6 3.0 40.7 1.0
CA A:6FL6 3.4 24.3 1.0
FAE A:6FL6 3.8 45.0 1.0
FAG A:6FL10 3.9 30.9 1.0
FAC A:6FL6 4.0 41.9 1.0
C A:6FL6 4.2 24.0 1.0
O A:6FL6 4.3 21.8 1.0
N A:6FL6 4.5 24.2 1.0
FAF A:6FL10 4.8 27.0 1.0
CD2 A:6FL10 4.8 28.5 1.0
FAC A:6FL10 4.8 33.6 1.0

Fluorine binding site 5 out of 36 in 4g4m

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Fluorine binding site 5 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13)


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 the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F6

b:38.5
occ:1.00
 FAG A:6FL6 0.0 38.5 1.0
CD2 A:6FL6 1.3 40.5 1.0
FAH A:6FL6 2.2 42.9 1.0
FAF A:6FL6 2.2 43.8 1.0
CG A:6FL6 2.4 37.4 1.0
CA A:6FL6 2.9 24.3 1.0
CB A:6FL6 3.1 29.6 1.0
N A:6FL6 3.4 24.2 1.0
CD1 A:6FL6 3.7 40.7 1.0
FAD A:6FL6 4.0 42.4 1.0
C A:GLU5 4.1 25.3 1.0
FAE A:6FL6 4.1 45.0 1.0
O A:GLU5 4.2 21.5 1.0
C A:6FL6 4.2 24.0 1.0
O A:ASN2 4.5 27.1 1.0
O A:6FL6 4.5 21.8 1.0
FAC A:6FL6 4.7 41.9 1.0
CB A:GLU9 4.9 19.2 1.0

Fluorine binding site 6 out of 36 in 4g4m

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Fluorine binding site 6 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13)


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 the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F6

b:42.9
occ:1.00
 FAH A:6FL6 0.0 42.9 1.0
CD2 A:6FL6 1.3 40.5 1.0
FAF A:6FL6 2.1 43.8 1.0
FAG A:6FL6 2.2 38.5 1.0
CG A:6FL6 2.3 37.4 1.0
FAE A:6FL6 2.7 45.0 1.0
CD1 A:6FL6 2.7 40.7 1.0
FAD A:6FL6 2.8 42.4 1.0
CB A:6FL6 3.7 29.6 1.0
FAC A:6FL6 4.0 41.9 1.0
CA A:6FL6 4.3 24.3 1.0
O A:ASN2 4.9 27.1 1.0
OD1 A:ASN2 4.9 50.7 1.0
N A:6FL6 5.0 24.2 1.0

Fluorine binding site 7 out of 36 in 4g4m

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Fluorine binding site 7 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13)


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 the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F10

b:33.6
occ:1.00
 FAC A:6FL10 0.0 33.6 1.0
CD1 A:6FL10 1.3 29.2 1.0
FAE A:6FL10 2.2 31.0 1.0
FAD A:6FL10 2.2 31.3 1.0
CG A:6FL10 2.4 20.2 1.0
FAG A:6FL10 2.5 30.9 1.0
CD2 A:6FL10 2.9 28.5 1.0
CD1 B:LEU24 3.3 40.1 1.0
FAH A:6FL10 3.5 34.9 1.0
CB A:6FL10 3.7 18.4 1.0
O A:6FL6 4.0 21.8 1.0
FAF A:6FL10 4.1 27.0 1.0
CD2 B:LEU20 4.3 36.4 1.0
C A:6FL6 4.4 24.0 1.0
CG B:LEU20 4.4 33.8 1.0
CB A:6FL6 4.6 29.6 1.0
CG B:LEU24 4.6 42.5 1.0
N A:TYR7 4.8 20.3 1.0
O B:LEU20 4.8 35.8 1.0
FAF A:6FL6 4.8 43.8 1.0
CB B:LEU24 4.9 36.4 1.0
CA A:TYR7 4.9 19.2 1.0
FAD A:6FL6 4.9 42.4 1.0
CA A:6FL10 5.0 15.5 1.0

Fluorine binding site 8 out of 36 in 4g4m

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Fluorine binding site 8 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13)


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 the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F10

b:31.3
occ:1.00
 FAD A:6FL10 0.0 31.3 1.0
CD1 A:6FL10 1.3 29.2 1.0
FAE A:6FL10 2.1 31.0 1.0
FAC A:6FL10 2.2 33.6 1.0
CG A:6FL10 2.3 20.2 1.0
CB A:6FL10 2.8 18.4 1.0
CG B:ARG21 3.1 37.3 1.0
CA A:TYR7 3.6 19.2 1.0
CD2 A:6FL10 3.7 28.5 1.0
O A:6FL6 3.7 21.8 1.0
CD1 B:LEU24 3.8 40.1 1.0
CA B:ARG21 3.9 26.7 1.0
O A:TYR7 4.0 19.7 1.0
CB B:ARG21 4.0 27.5 1.0
FAG A:6FL10 4.1 30.9 1.0
N A:TYR7 4.1 20.3 1.0
C A:6FL6 4.2 24.0 1.0
FAH A:6FL10 4.2 34.9 1.0
CD B:ARG21 4.2 39.7 1.0
CA A:6FL10 4.2 15.5 1.0
C A:TYR7 4.3 20.5 1.0
N B:ARG21 4.3 25.8 1.0
CD1 A:TYR7 4.4 30.5 1.0
O B:LEU20 4.5 35.8 1.0
CB A:TYR7 4.5 21.3 1.0
C B:LEU20 4.5 32.0 1.0
CB B:LEU24 4.6 36.4 1.0
N A:6FL10 4.6 14.7 1.0
CG A:TYR7 4.7 25.6 1.0
FAF A:6FL10 4.7 27.0 1.0
CG B:LEU24 4.8 42.5 1.0
NE B:ARG21 5.0 49.5 1.0

Fluorine binding site 9 out of 36 in 4g4m

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Fluorine binding site 9 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F10

b:31.0
occ:1.00
 FAE A:6FL10 0.0 31.0 1.0
CD1 A:6FL10 1.3 29.2 1.0
FAD A:6FL10 2.1 31.3 1.0
FAC A:6FL10 2.2 33.6 1.0
CG A:6FL10 2.4 20.2 1.0
FAH A:6FL10 2.8 34.9 1.0
CB A:6FL10 2.9 18.4 1.0
CD2 A:6FL10 3.0 28.5 1.0
FAG A:6FL10 3.4 30.9 1.0
CD2 B:LEU20 3.5 36.4 1.0
CG B:ARG21 3.6 37.3 1.0
CG B:LEU20 3.6 33.8 1.0
CB B:LEU20 3.6 26.4 1.0
C B:LEU20 3.8 32.0 1.0
N B:ARG21 3.8 25.8 1.0
O B:LEU20 4.1 35.8 1.0
O B:LEU17 4.1 17.7 1.0
CA B:ARG21 4.2 26.7 1.0
FAF A:6FL10 4.3 27.0 1.0
CA A:6FL10 4.3 15.5 1.0
CA B:LEU20 4.4 26.8 1.0
CB B:ARG21 4.5 27.5 1.0
CD2 B:LEU17 4.5 27.2 1.0
CD B:ARG21 4.6 39.7 1.0
CD1 B:LEU24 4.9 40.1 1.0

Fluorine binding site 10 out of 36 in 4g4m

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Fluorine binding site 10 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3(6-13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F10

b:27.0
occ:1.00
 FAF A:6FL10 0.0 27.0 1.0
CD2 A:6FL10 1.3 28.5 1.0
FAG A:6FL10 2.2 30.9 1.0
FAH A:6FL10 2.2 34.9 1.0
CG A:6FL10 2.4 20.2 1.0
CA A:6FL10 2.9 15.5 1.0
N A:6FL10 3.0 14.7 1.0
FAC A:6FL13 3.0 26.1 1.0
CB A:6FL10 3.1 18.4 1.0
FAE A:6FL13 3.6 27.6 1.0
C A:GLU9 3.6 16.7 1.0
CD1 A:6FL10 3.8 29.2 1.0
O A:6FL6 3.8 21.8 1.0
CD1 A:6FL13 3.8 27.8 1.0
O A:GLU9 4.1 15.2 1.0
FAC A:6FL10 4.1 33.6 1.0
CB A:GLU9 4.3 19.2 1.0
FAE A:6FL10 4.3 31.0 1.0
C A:6FL10 4.3 16.3 1.0
CA A:GLU9 4.5 15.7 1.0
CG A:6FL13 4.6 24.8 1.0
FAD A:6FL10 4.7 31.3 1.0
CD2 B:LEU17 4.7 27.2 1.0
FAF A:6FL6 4.8 43.8 1.0
O A:6FL10 4.8 18.1 1.0
CG A:GLU9 4.9 33.0 1.0
FAD A:6FL13 4.9 31.7 1.0
C A:6FL6 4.9 24.0 1.0

Reference:

B.C.Buer, J.L.Meagher, J.A.Stuckey, E.N.Marsh. Comparison of the Structures and Stabilities of Coiled-Coil Proteins Containing Hexafluoroleucine and T-Butylalanine Provides Insight Into the Stabilizing Effects of Highly Fluorinated Amino Acid Side-Chains. Protein Sci. V. 21 1705 2012.
ISSN: ISSN 0961-8368
PubMed: 22930450
DOI: 10.1002/PRO.2150
Page generated: Thu Aug 1 01:46:18 2024

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