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

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

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

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 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 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 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 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 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 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 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 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

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