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Chlorine in PDB 4ntr: Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V)

Protein crystallography data

The structure of Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V), PDB code: 4ntr was solved by R.K.Spencer, H.Li, J.S.Nowick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.36 / 1.70
Space group H 3 1
Cell size a, b, c (Å), α, β, γ (°) 68.000, 68.000, 169.260, 90.00, 90.00, 120.00
R / Rfree (%) 20 / 22.6

Other elements in 4ntr:

The structure of Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V) also contains other interesting chemical elements:

Sodium (Na) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V) (pdb code 4ntr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V), PDB code: 4ntr:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4ntr

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Chlorine binding site 1 out of 8 in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl101

b:56.1
occ:1.00
 H A:ORN15 2.2 30.6 1.0
O A:HOH211 3.0 52.2 1.0
HB2 A:ORN15 3.0 38.1 1.0
HA A:LEU14 3.0 28.9 1.0
N A:ORN15 3.1 25.5 1.0
CB A:ORN15 3.7 31.8 1.0
CA A:ORN15 3.8 30.8 1.0
HD23 A:LEU14 3.8 49.7 1.0
CA A:LEU14 3.9 24.1 1.0
HB3 A:ORN15 3.9 38.1 1.0
O A:SAR13 4.0 30.7 1.0
C A:LEU14 4.0 22.9 1.0
H1 A:ORN15 4.1 75.6 1.0
O A:ORN15 4.3 34.8 1.0
C A:ORN15 4.6 34.3 1.0
HA A:ORN15 4.6 37.0 1.0
C A:SAR13 4.6 28.1 1.0
O A:HOH215 4.6 58.2 1.0
N A:LEU14 4.7 22.1 1.0
CD2 A:LEU14 4.7 41.5 1.0
HD22 A:LEU14 4.7 49.7 1.0
HB3 A:LEU14 4.8 27.9 1.0
CB A:LEU14 4.9 23.3 1.0
NE A:ORN15 5.0 63.0 1.0

Chlorine binding site 2 out of 8 in 4ntr

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Chlorine binding site 2 out of 8 in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl101

b:64.5
occ:1.00
 O C:HOH207 2.8 38.4 1.0
HD23 C:LEU14 3.3 69.0 1.0
O C:HOH203 3.5 41.0 1.0
HD21 C:LEU14 3.8 69.0 1.0
CD2 C:LEU14 4.0 57.5 1.0
HA C:LEU14 4.0 37.2 1.0
H C:ORN15 4.4 39.7 1.0
HD22 C:LEU14 4.5 69.0 1.0
HB3 C:LEU14 4.6 37.7 1.0
CA C:LEU14 4.9 31.0 1.0
O C:SAR13 4.9 35.2 1.0

Chlorine binding site 3 out of 8 in 4ntr

Go back to Chlorine Binding Sites List in 4ntr
Chlorine binding site 3 out of 8 in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl102

b:63.0
occ:1.00
 HB3 C:ALA10 2.9 47.4 1.0
HB2 C:ALA10 3.1 47.4 1.0
O F:HOH103 3.1 56.8 1.0
O F:HOH108 3.2 45.1 1.0
HN3 F:SAR13 3.2 39.8 1.0
O C:HOH205 3.3 33.0 1.0
CB C:ALA10 3.4 39.5 1.0
HN2 F:SAR13 3.7 39.8 1.0
HA C:ALA10 3.8 47.0 1.0
HA F:ILE12 3.8 31.6 1.0
CN F:SAR13 3.9 33.2 1.0
HG23 F:ILE12 4.1 48.1 1.0
HB1 C:ALA10 4.2 47.4 1.0
CA C:ALA10 4.2 39.1 1.0
HN1 F:SAR13 4.2 39.8 1.0
O F:ILE11 4.4 32.2 1.0
H C:ILE11 4.6 39.2 1.0
O C:ORN9 4.8 80.0 1.0
CA F:ILE12 4.8 26.4 1.0
HB F:ILE12 5.0 38.5 1.0

Chlorine binding site 4 out of 8 in 4ntr

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Chlorine binding site 4 out of 8 in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl101

b:59.8
occ:1.00
 HE1 D:ORN1 2.4 39.8 1.0
NE D:ORN1 3.4 33.2 1.0
HA D:VAL16 3.7 32.9 1.0
HD3 D:ORN1 3.8 45.1 1.0
HG3 D:ORN15 3.9 57.1 1.0
HG3 D:ORN1 4.0 47.6 1.0
CD D:ORN1 4.1 37.6 1.0
O D:ORN15 4.2 33.2 1.0
CA D:VAL16 4.4 27.4 1.0
C D:VAL16 4.4 29.4 1.0
CG D:ORN1 4.7 39.7 1.0
HD3 D:ORN15 4.8 70.7 1.0
C D:ORN15 4.8 29.0 1.0
CG D:ORN15 4.8 47.6 1.0
N D:VAL16 4.9 26.4 1.0
HD2 D:ORN15 4.9 70.7 1.0

Chlorine binding site 5 out of 8 in 4ntr

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Chlorine binding site 5 out of 8 in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl101

b:43.1
occ:1.00
 O E:HOH205 2.7 31.3 1.0
O H:HOH207 2.8 29.4 1.0
O E:HOH203 3.0 27.8 1.0
O E:HOH207 3.0 26.3 1.0
HG23 E:ILE12 3.2 31.1 1.0
HG22 E:ILE12 3.7 31.1 1.0
HB E:ILE12 3.7 28.3 1.0
CG2 E:ILE12 3.8 25.9 1.0
HN2 E:SAR13 3.9 41.6 1.0
O E:HOH215 4.2 40.0 1.0
O H:HOH213 4.2 45.5 1.0
CB E:ILE12 4.3 23.6 1.0
HN3 E:SAR13 4.4 41.6 1.0
O E:HOH224 4.6 49.0 1.0
O E:HOH217 4.6 49.6 1.0
CN E:SAR13 4.6 34.6 1.0
HA E:ILE12 4.6 26.7 1.0
HG21 E:ILE12 4.7 31.1 1.0
O E:HOH214 4.7 43.0 1.0
O H:HOH211 4.8 45.4 1.0
O E:HOH216 4.9 40.4 1.0
O E:HOH206 4.9 36.6 1.0

Chlorine binding site 6 out of 8 in 4ntr

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Chlorine binding site 6 out of 8 in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl101

b:63.8
occ:1.00
 HE1 G:ORN1 2.5 42.8 1.0
NE G:ORN1 3.5 35.6 1.0
HA G:VAL16 3.6 34.7 1.0
HG3 G:ORN15 3.9 66.2 1.0
H1 G:ORN15 3.9 92.2 1.0
HD2 G:ORN1 3.9 41.3 1.0
O G:ORN15 4.1 27.4 1.0
HG2 G:ORN1 4.1 62.8 1.0
CD G:ORN1 4.2 34.4 1.0
CA G:VAL16 4.4 28.9 1.0
C G:VAL16 4.4 35.2 1.0
HE2 G:ORN15 4.7 92.2 1.0
NE G:ORN15 4.7 76.8 1.0
C G:ORN15 4.7 33.2 1.0
CG G:ORN1 4.8 52.3 1.0
N G:VAL16 4.8 25.2 1.0
CG G:ORN15 4.8 55.2 1.0

Chlorine binding site 7 out of 8 in 4ntr

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Chlorine binding site 7 out of 8 in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl101

b:55.1
occ:1.00
 O H:HOH206 2.8 28.8 1.0
O H:HOH202 3.6 35.7 1.0
HA H:LEU14 4.0 30.2 1.0
HG H:LEU14 4.2 39.9 1.0
H H:ORN15 4.3 30.1 1.0
HD23 H:LEU14 4.8 53.2 1.0
O H:SAR13 4.9 27.4 1.0
CA H:LEU14 4.9 25.1 1.0
HB3 H:LEU14 5.0 31.3 1.0
CG H:LEU14 5.0 33.2 1.0

Chlorine binding site 8 out of 8 in 4ntr

Go back to Chlorine Binding Sites List in 4ntr
Chlorine binding site 8 out of 8 in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Macrocycles Containing Abeta 17-23 (Lvffaed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Cl101

b:77.7
occ:1.00
 O J:HOH210 2.7 50.5 1.0
O J:HOH205 2.7 29.9 1.0
HN1 J:SAR13 3.0 41.9 1.0
HA G:ALA10 3.4 33.2 1.0
HG22 J:ILE12 3.5 43.2 1.0
O A:HOH210 3.6 53.8 1.0
HA J:ILE12 3.7 35.6 1.0
HB2 G:ALA10 3.8 43.3 1.0
CN J:SAR13 3.8 35.0 1.0
HB1 G:ALA10 3.8 43.3 1.0
HN2 J:SAR13 3.9 41.9 1.0
HN3 J:SAR13 4.1 41.9 1.0
CB G:ALA10 4.1 36.0 1.0
O G:ORN9 4.2 41.9 1.0
CA G:ALA10 4.2 27.7 1.0
H G:ILE11 4.4 29.2 1.0
CG2 J:ILE12 4.4 36.0 1.0
HE1 A:ORN15 4.5 75.6 1.0
HB J:ILE12 4.5 39.6 1.0
O J:ILE11 4.5 29.6 1.0
CA J:ILE12 4.6 29.6 1.0
CB J:ILE12 4.8 33.0 1.0
HG21 J:ILE12 4.9 43.2 1.0
HG23 J:ILE12 5.0 43.2 1.0

Reference:

R.K.Spencer, H.Li, J.S.Nowick. X-Ray Crystallographic Structures of Trimers and Higher-Order Oligomeric Assemblies of A Peptide Derived From A Beta (17-36). J.Am.Chem.Soc. V. 136 5595 2014.
ISSN: ISSN 0002-7863
PubMed: 24669800
DOI: 10.1021/JA5017409
Page generated: Fri Jul 11 19:44:00 2025

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