Atomistry » Chlorine » PDB 3q18-3qck » 3q9i
Atomistry »
  Chlorine »
    PDB 3q18-3qck »
      3q9i »

Chlorine in PDB 3q9i: Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative

Protein crystallography data

The structure of Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative, PDB code: 3q9i was solved by C.Liu, M.R.Sawaya, D.Eisenberg, J.S.Nowick, P.Cheng, J.Zheng, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 53.60 / 1.99
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.980, 58.980, 128.511, 90.00, 90.00, 90.00
R / Rfree (%) 19.6 / 21.8

Other elements in 3q9i:

The structure of Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative also contains other interesting chemical elements:

Bromine (Br) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative (pdb code 3q9i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative, PDB code: 3q9i:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 3q9i

Go back to Chlorine Binding Sites List in 3q9i
Chlorine binding site 1 out of 7 in the Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl11

b:39.9
occ:1.00
 N A:ORN6 3.4 26.6 1.0
O A:HOH53 3.4 55.3 1.0
O22 E:HAO7 3.5 25.9 1.0
N E:LEU8 3.6 27.1 1.0
CB A:ORN6 3.9 27.7 1.0
CB E:LEU8 3.9 26.5 1.0
O E:LEU8 4.0 25.5 1.0
CA A:ORN6 4.1 28.0 1.0
O A:ORN6 4.1 15.5 0.5
CA E:LEU8 4.3 26.3 1.0
C21 E:HAO7 4.4 23.6 1.0
C A:ORN6 4.5 26.8 1.0
C23 E:HAO7 4.5 23.9 1.0
C E:LEU8 4.6 26.7 1.0
CG A:ORN6 4.7 30.9 1.0
CZ A:PHE4 4.8 27.8 1.0
O A:HOH47 4.8 44.0 1.0
O A:HOH13 4.9 32.2 1.0

Chlorine binding site 2 out of 7 in 3q9i

Go back to Chlorine Binding Sites List in 3q9i
Chlorine binding site 2 out of 7 in the Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl12

b:31.1
occ:1.00
 N D:ORN10 3.1 26.3 1.0
N A:ORN6 3.4 26.6 1.0
CA A:ORN6 3.5 28.0 1.0
O1 D:GOL11 3.6 34.8 1.0
O D:ORN10 3.8 29.2 1.0
CG A:ORN6 3.8 30.9 1.0
CA D:ORN10 3.9 26.6 1.0
NE C:ORN6 3.9 33.2 1.0
C D:ORN10 3.9 28.4 1.0
CD C:ORN6 4.0 39.8 1.0
O A:HOH53 4.1 55.3 1.0
CB C:ALA5 4.1 26.4 1.0
CD A:ORN6 4.2 35.6 1.0
O A:HOH13 4.2 32.2 1.0
C C:ALA5 4.3 28.8 1.0
CB A:ORN6 4.4 27.7 1.0
CA C:ALA5 4.5 26.8 1.0
C A:ORN6 4.7 26.8 1.0
N D:LEU1 4.7 26.4 1.0
C3 D:GOL11 4.8 43.8 1.0
O D:HOH31 4.9 63.7 1.0
O A:ALA5 4.9 23.1 1.0
C1 D:GOL11 4.9 33.9 1.0
O2 D:GOL11 5.0 28.4 1.0
NE A:ORN6 5.0 29.1 1.0

Chlorine binding site 3 out of 7 in 3q9i

Go back to Chlorine Binding Sites List in 3q9i
Chlorine binding site 3 out of 7 in the Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl12

b:54.0
occ:1.00
 NE D:ORN10 3.2 31.8 1.0
NZ G:LYS9 3.3 45.8 1.0
O D:LEU8 3.7 28.5 1.0
CD G:LYS9 3.8 43.1 1.0
CD D:ORN10 3.8 35.5 1.0
CG D:ORN10 3.9 31.7 1.0
C D:LEU8 4.1 29.2 1.0
CE G:LYS9 4.1 42.5 1.0
CG D:LEU8 4.1 26.8 1.0
CD2 D:LEU8 4.2 29.8 1.0
C D:LYS9 4.2 31.6 1.0
CA D:LYS9 4.3 30.9 1.0
N D:LYS9 4.4 27.4 1.0
CB D:LEU8 4.5 27.1 1.0
CB D:ORN10 4.7 30.7 1.0
CA D:LEU8 5.0 25.0 1.0

Chlorine binding site 4 out of 7 in 3q9i

Go back to Chlorine Binding Sites List in 3q9i
Chlorine binding site 4 out of 7 in the Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl13

b:63.3
occ:1.00
 NZ G:LYS9 3.0 45.8 1.0
O D:LEU8 3.2 28.5 1.0
O G:HOH13 3.3 35.2 1.0
O22 D:HAO7 3.3 30.9 1.0
N D:LEU8 3.3 28.5 1.0
CE G:LYS9 3.7 42.5 1.0
BR G:4BF3 4.0 29.6 0.7
C D:LEU8 4.0 29.2 1.0
CA D:LEU8 4.1 25.0 1.0
C21 D:HAO7 4.2 31.3 1.0
C23 D:HAO7 4.2 29.7 1.0
CB D:LEU8 4.4 27.1 1.0
O G:HOH12 4.9 31.6 1.0

Chlorine binding site 5 out of 7 in 3q9i

Go back to Chlorine Binding Sites List in 3q9i
Chlorine binding site 5 out of 7 in the Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl11

b:38.3
occ:1.00
 NZ E:LYS9 3.4 45.7 1.0
CE E:LYS9 4.0 45.3 1.0
CD E:LYS9 4.0 38.1 1.0

Chlorine binding site 6 out of 7 in 3q9i

Go back to Chlorine Binding Sites List in 3q9i
Chlorine binding site 6 out of 7 in the Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl12

b:39.4
occ:1.00
 NE E:ORN6 3.2 29.0 1.0
CD E:ORN6 3.5 33.6 1.0
CG F:ORN6 3.7 31.9 1.0
CD F:ORN6 3.8 31.9 1.0
C E:ALA5 4.1 27.3 1.0
CA E:ALA5 4.1 25.5 1.0
CG E:ORN6 4.3 36.0 1.0
CB E:ALA5 4.5 23.6 1.0
CB F:ORN6 4.9 31.4 1.0
NE F:ORN6 4.9 25.9 1.0

Chlorine binding site 7 out of 7 in 3q9i

Go back to Chlorine Binding Sites List in 3q9i
Chlorine binding site 7 out of 7 in the Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Lvffa Segment From Alzheimer'S Amyloid-Beta Displayed on 42-Membered Macrocycle Scaffold, Bromide Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl12

b:71.8
occ:1.00
 NE H:ORN10 3.1 35.5 1.0
CA H:LYS9 3.8 32.0 1.0
CD H:ORN10 3.9 40.0 1.0
C H:LYS9 3.9 33.8 1.0
CG H:LEU8 4.2 35.0 1.0
O H:LEU8 4.3 31.0 1.0
CD2 H:LEU8 4.4 37.5 1.0
CG H:ORN10 4.4 38.6 1.0
N H:LYS9 4.4 29.0 1.0
C H:LEU8 4.5 30.9 1.0
CG H:LYS9 4.9 39.5 1.0
CB H:LYS9 4.9 33.4 1.0
CD1 H:LEU8 5.0 32.6 1.0

Reference:

C.Liu, M.R.Sawaya, P.N.Cheng, J.Zheng, J.S.Nowick, D.Eisenberg. Characteristics of Amyloid-Related Oligomers Revealed By Crystal Structures of Macrocyclic Beta-Sheet Mimics. J.Am.Chem.Soc. V. 133 6736 2011.
ISSN: ISSN 0002-7863
PubMed: 21473620
DOI: 10.1021/JA200222N
Page generated: Sun Jul 21 02:47:47 2024

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy