Fluorine in PDB 8gjc: X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm

Protein crystallography data

The structure of X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm, PDB code: 8gjc was solved by A.G.Kreutzer, S.M.Ruttenberg, J.S.Nowick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.01 / 1.43
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 38.164, 38.164, 32.054, 90, 90, 120
R / Rfree (%) 15.5 / 18.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm (pdb code 8gjc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm, PDB code: 8gjc:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 8gjc

Go back to Fluorine Binding Sites List in 8gjc
Fluorine binding site 1 out of 9 in the X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F102

b:58.0
occ:1.00
 F1 A:TFA102 0.0 58.0 1.0
C2 A:TFA102 1.4 52.8 1.0
F3 A:TFA102 2.2 40.8 1.0
F2 A:TFA102 2.2 40.9 1.0
C1 A:TFA102 2.3 51.9 1.0
OXT A:TFA102 2.8 39.2 1.0
O A:HOH201 3.1 41.2 1.0
O A:TFA102 3.4 49.9 1.0
HN2 A:IML13 4.6 17.6 1.0
HB A:IML13 5.0 16.2 1.0

Fluorine binding site 2 out of 9 in 8gjc

Go back to Fluorine Binding Sites List in 8gjc
Fluorine binding site 2 out of 9 in the X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F102

b:40.9
occ:1.00
 F2 A:TFA102 0.0 40.9 1.0
C2 A:TFA102 1.4 52.8 1.0
F3 A:TFA102 2.2 40.8 1.0
F1 A:TFA102 2.2 58.0 1.0
C1 A:TFA102 2.3 51.9 1.0
HN2 A:IML13 2.5 17.6 1.0
OXT A:TFA102 2.8 39.2 1.0
O A:IML13 3.0 13.9 1.0
HB A:IML13 3.2 16.2 1.0
O A:TFA102 3.3 49.9 1.0
CN A:IML13 3.5 14.5 1.0
HN1 A:IML13 3.8 17.6 1.0
HN3 A:IML13 3.9 17.6 1.0
C A:IML13 4.0 12.1 1.0
O A:HOH201 4.1 41.2 1.0
CB A:IML13 4.2 13.3 1.0
CA A:IML13 4.4 14.7 1.0
N A:IML13 4.5 15.1 1.0
HG A:LEU15 4.5 16.1 1.0
HG22 A:IML13 4.6 16.4 1.0
HD11 A:IML13 4.9 18.4 1.0
CG2 A:IML13 4.9 13.6 1.0

Fluorine binding site 3 out of 9 in 8gjc

Go back to Fluorine Binding Sites List in 8gjc
Fluorine binding site 3 out of 9 in the X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F102

b:40.8
occ:1.00
 F3 A:TFA102 0.0 40.8 1.0
C2 A:TFA102 1.4 52.8 1.0
F2 A:TFA102 2.2 40.9 1.0
F1 A:TFA102 2.2 58.0 1.0
C1 A:TFA102 2.4 51.9 1.0
O A:TFA102 2.7 49.9 1.0
HG A:LEU15 3.2 16.1 1.0
HD12 A:LEU15 3.3 21.6 1.0
HD11 A:LEU15 3.4 21.6 1.0
OXT A:TFA102 3.6 39.2 1.0
CD1 A:LEU15 3.7 17.8 1.0
CG A:LEU15 3.9 13.3 1.0
O A:IML13 3.9 13.9 1.0
HB A:IML13 4.3 16.2 1.0
HN2 A:IML13 4.4 17.6 1.0
HD21 A:LEU15 4.5 17.8 1.0
H A:LEU15 4.6 13.4 1.0
HD13 A:LEU15 4.6 21.6 1.0
HG22 A:IML13 4.7 16.4 1.0
HB2 A:LEU15 4.7 16.4 1.0
CD2 A:LEU15 4.8 14.7 1.0
O A:HOH201 4.9 41.2 1.0
CB A:LEU15 4.9 13.6 1.0
C A:IML13 4.9 12.1 1.0

Fluorine binding site 4 out of 9 in 8gjc

Go back to Fluorine Binding Sites List in 8gjc
Fluorine binding site 4 out of 9 in the X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F103

b:55.8
occ:1.00
 F1 A:TFA103 0.0 55.8 1.0
C2 A:TFA103 1.4 48.0 1.0
F2 A:TFA103 2.2 41.3 1.0
F3 A:TFA103 2.2 37.2 1.0
C1 A:TFA103 2.4 41.3 1.0
O A:TFA103 2.9 44.7 1.0
O A:HOH202 3.3 69.3 1.0
OXT A:TFA103 3.3 53.2 1.0
O A:HOH203 3.4 37.9 1.0
HG3 A:ORN1 3.8 15.4 1.0
O A:HOH215 3.9 38.9 1.0
CG A:ORN1 4.9 12.7 1.0
HB2 A:ORN1 4.9 15.7 1.0

Fluorine binding site 5 out of 9 in 8gjc

Go back to Fluorine Binding Sites List in 8gjc
Fluorine binding site 5 out of 9 in the X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F103

b:41.3
occ:1.00
 F2 A:TFA103 0.0 41.3 1.0
C2 A:TFA103 1.4 48.0 1.0
F1 A:TFA103 2.2 55.8 1.0
F3 A:TFA103 2.2 37.2 1.0
C1 A:TFA103 2.4 41.3 1.0
HG3 A:ORN1 2.6 15.4 1.0
O A:HOH203 2.7 37.9 1.0
O A:TFA103 2.9 44.7 1.0
O A:HOH215 3.1 38.9 1.0
OXT A:TFA103 3.3 53.2 1.0
CG A:ORN1 3.6 12.7 1.0
HD3 A:ORN1 3.8 15.6 1.0
HG2 A:ORN1 3.9 15.4 1.0
HE1 A:ORN1 4.1 15.0 1.0
CD A:ORN1 4.2 12.8 1.0
O A:HOH202 4.4 69.3 1.0
NE A:ORN1 4.6 12.3 1.0
HB2 A:ORN1 4.6 15.7 1.0
CB A:ORN1 4.7 12.9 1.0
HB3 A:ORN1 5.0 15.7 1.0

Fluorine binding site 6 out of 9 in 8gjc

Go back to Fluorine Binding Sites List in 8gjc
Fluorine binding site 6 out of 9 in the X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F103

b:37.2
occ:1.00
 F3 A:TFA103 0.0 37.2 1.0
C2 A:TFA103 1.4 48.0 1.0
F2 A:TFA103 2.2 41.3 1.0
F1 A:TFA103 2.2 55.8 1.0
C1 A:TFA103 2.4 41.3 1.0
OXT A:TFA103 2.6 53.2 1.0
HG3 A:ORN1 3.2 15.4 1.0
O A:TFA103 3.6 44.7 1.0
HB3 A:LEU15 3.8 16.4 1.0
O A:LEU15 3.8 11.3 1.0
HE1 A:ORN1 3.9 15.0 1.0
HB2 A:LEU15 4.0 16.4 1.0
CG A:ORN1 4.2 12.7 1.0
CB A:LEU15 4.3 13.6 1.0
HB2 A:ORN1 4.4 15.7 1.0
HB3 A:ORN1 4.5 15.7 1.0
C A:LEU15 4.5 11.3 1.0
O A:HOH203 4.5 37.9 1.0
NE A:ORN1 4.6 12.3 1.0
CB A:ORN1 4.7 12.9 1.0
CD A:ORN1 4.8 12.8 1.0
HD3 A:ORN1 4.8 15.6 1.0
HG2 A:ORN1 4.9 15.4 1.0
O A:HOH202 5.0 69.3 1.0
HD13 A:LEU15 5.0 21.6 1.0

Fluorine binding site 7 out of 9 in 8gjc

Go back to Fluorine Binding Sites List in 8gjc
Fluorine binding site 7 out of 9 in the X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F102

b:53.0
occ:1.00
 F1 B:TFA102 0.0 53.0 1.0
C2 B:TFA102 1.4 47.8 1.0
F3 B:TFA102 2.2 44.5 1.0
F2 B:TFA102 2.2 47.4 1.0
C1 B:TFA102 2.4 40.5 1.0
OXT B:TFA102 2.9 41.4 1.0
O B:TFA102 3.3 45.8 1.0
O B:HOH209 3.5 45.2 1.0
HA2 B:GLY10 5.0 18.1 1.0

Fluorine binding site 8 out of 9 in 8gjc

Go back to Fluorine Binding Sites List in 8gjc
Fluorine binding site 8 out of 9 in the X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F102

b:47.4
occ:1.00
 F2 B:TFA102 0.0 47.4 1.0
C2 B:TFA102 1.4 47.8 1.0
O B:HOH209 2.2 45.2 1.0
F3 B:TFA102 2.2 44.5 1.0
F1 B:TFA102 2.2 53.0 1.0
C1 B:TFA102 2.4 40.5 1.0
O B:TFA102 2.6 45.8 1.0
HA2 B:GLY10 3.1 18.1 1.0
OXT B:TFA102 3.5 41.4 1.0
HB2 B:GLU7 3.6 23.4 1.0
CA B:GLY10 3.9 14.9 1.0
C B:GLY10 3.9 19.9 1.0
HB3 B:GLU7 3.9 23.4 1.0
N B:ALA11 4.0 15.7 1.0
H B:ALA11 4.1 19.0 1.0
CB B:GLU7 4.2 19.4 1.0
HB2 B:ALA11 4.2 17.7 1.0
HA B:ALA11 4.3 19.9 1.0
O B:GLY10 4.4 15.2 1.0
O B:HOH208 4.4 51.4 1.0
N B:GLY10 4.5 17.9 1.0
O B:HOH202 4.6 29.2 1.0
HA3 B:GLY10 4.6 18.1 1.0
O B:HOH206 4.6 50.2 1.0
CA B:ALA11 4.6 16.4 1.0
O B:ORN9 4.7 24.6 1.0
HG2 B:GLU7 4.8 27.4 1.0
C B:ORN9 4.9 23.0 1.0
OE1 B:GLU7 4.9 34.4 1.0
H B:GLY10 4.9 21.7 1.0
CB B:ALA11 4.9 14.6 1.0

Fluorine binding site 9 out of 9 in 8gjc

Go back to Fluorine Binding Sites List in 8gjc
Fluorine binding site 9 out of 9 in the X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of X-Ray Crystallographic Structure of A Beta-Hairpin Peptide Derived From Abeta 17-35. (Orn)Lvffaed(Orn)Gai(N-Me-Ile)Glm within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F102

b:44.5
occ:1.00
 F3 B:TFA102 0.0 44.5 1.0
C2 B:TFA102 1.4 47.8 1.0
F2 B:TFA102 2.2 47.4 1.0
F1 B:TFA102 2.2 53.0 1.0
C1 B:TFA102 2.4 40.5 1.0
OXT B:TFA102 2.9 41.4 1.0
O B:TFA102 3.4 45.8 1.0
HA2 B:GLY10 3.5 18.1 1.0
O B:HOH209 4.2 45.2 1.0
H B:ALA11 4.2 19.0 1.0
HB2 B:ALA11 4.3 17.7 1.0
CA B:GLY10 4.4 14.9 1.0
N B:ALA11 4.6 15.7 1.0
HA3 B:GLY10 4.8 18.1 1.0
C B:GLY10 4.8 19.9 1.0
O B:ORN9 4.9 24.6 1.0

Reference:

S.M.Ruttenberg, A.G.Kreutzer, N.L.Truex, J.S.Nowick. Beta-Hairpin Alignment Alters Oligomer Formation in A Beta-Derived Peptides. Biochemistry 2024.
ISSN: ISSN 0006-2960
PubMed: 38163326
DOI: 10.1021/ACS.BIOCHEM.3C00526
Page generated: Fri Aug 2 19:55:14 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy