Chlorine in PDB 4ntp: Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V)

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

Resolution Low / High (Å)	34.09 / 1.99
Space group	H 3 1
Cell size a, b, c (Å), α, β, γ (°)	68.180, 68.180, 170.430, 90.00, 90.00, 120.00
R / Rfree (%)	20.7 / 24.6

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

Iodine	(I)	16 atoms
Sodium	(Na)	2 atoms

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

Chlorine binding site 1 out of 5 in the Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 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 A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl101 b:73.4 occ:1.00 O B:HOH214 2.4 58.6 1.0 HE1 B:ORN1 2.5 24.4 1.0 O B:HOH212 3.1 45.3 1.0 NE B:ORN1 3.5 20.4 1.0 HA B:VAL16 3.8 31.0 1.0 HD3 B:ORN1 3.8 29.9 1.0 HG3 B:ORN15 3.9 65.8 1.0 HG3 B:ORN1 4.0 38.7 1.0 O B:ORN15 4.0 25.5 1.0 CD B:ORN1 4.2 24.9 1.0 CA B:VAL16 4.5 25.8 1.0 C B:VAL16 4.5 26.6 1.0 CG B:ORN1 4.7 32.3 1.0 C B:ORN15 4.8 26.0 1.0 O B:HOH210 4.8 45.6 1.0 CG B:ORN15 4.8 54.8 1.0 H1 B:ORN15 4.9 72.8 1.0 N B:VAL16 5.0 24.7 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 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 A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl101 b:47.6 occ:1.00 HE1 E:ORN1 2.3 22.6 1.0 NE E:ORN1 3.3 18.8 1.0 HD3 E:ORN1 3.3 17.5 1.0 HG2 E:ORN15 3.5 35.7 1.0 HG3 E:ORN1 3.5 27.0 1.0 CD E:ORN1 3.7 14.6 1.0 HA E:VAL16 3.9 20.1 1.0 O E:HOH220 4.1 64.2 1.0 HD2 E:ORN15 4.2 57.6 1.0 CG E:ORN1 4.2 22.5 1.0 C E:VAL16 4.4 29.9 1.0 O E:ORN15 4.4 24.6 1.0 CG E:ORN15 4.4 29.8 1.0 CA E:VAL16 4.6 16.7 1.0 CD E:ORN15 4.7 48.0 1.0 HD3 E:ORN15 4.7 57.6 1.0 HD2 E:ORN1 4.7 17.5 1.0 HG3 E:ORN15 4.8 35.7 1.0 HG2 E:ORN1 4.9 27.0 1.0 C E:ORN15 4.9 40.1 1.0 O E:HOH216 5.0 35.8 0.6 N E:VAL16 5.0 17.4 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 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 A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl101 b:43.8 occ:1.00 O G:HOH201 2.9 35.0 1.0 O G:HOH222 3.5 42.0 1.0 HD22 G:LEU14 3.7 33.8 1.0 HD21 G:LEU14 3.7 33.8 1.0 CD2 G:LEU14 4.2 28.1 1.0 HA G:LEU14 4.3 20.6 1.0 H G:ORN15 4.5 24.9 1.0 HD23 G:LEU14 4.6 33.8 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 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 A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl101 b:57.5 occ:1.00 O H:HOH213 2.3 46.4 1.0 HE1 H:ORN1 2.4 22.5 1.0 HG3 H:ORN15 3.2 33.1 1.0 NE H:ORN1 3.4 18.8 1.0 HG3 H:ORN1 3.4 28.3 1.0 HD3 H:ORN1 3.4 19.8 1.0 HD3 H:ORN15 3.7 65.1 1.0 CD H:ORN1 3.8 16.5 1.0 CG H:ORN15 4.0 27.6 1.0 HD2 H:ORN15 4.0 65.1 1.0 HA H:VAL16 4.1 29.7 1.0 CD H:ORN15 4.1 54.2 1.0 CG H:ORN1 4.1 23.6 1.0 O H:ORN15 4.2 21.1 1.0 HG2 H:ORN15 4.5 33.1 1.0 C H:VAL16 4.5 30.9 1.0 O H:HOH214 4.6 29.3 0.8 C H:ORN15 4.7 33.0 1.0 CA H:VAL16 4.7 24.7 1.0 HD2 H:ORN1 4.9 19.8 1.0 HG2 H:ORN1 4.9 28.3 1.0 N H:VAL16 4.9 17.2 1.0 O H:HOH218 4.9 39.3 0.8 HB3 H:ORN1 4.9 22.7 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of Macrocycles Containing A 17-23 (Lv(Phi)Faed) and A 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 A 17-23 (Lv(Phi)Faed) and A 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ P:Cl101 b:54.6 occ:1.00 HE1 P:ORN1 2.5 24.7 1.0 NE P:ORN1 3.5 20.6 1.0 O P:HOH211 3.5 36.5 1.0 HD2 P:ORN1 3.6 33.0 1.0 HG3 P:ORN1 3.9 42.9 1.0 HG3 P:ORN15 3.9 59.1 1.0 CD P:ORN1 4.0 27.5 1.0 HA P:VAL16 4.0 29.7 1.0 O P:ORN15 4.4 20.8 1.0 CG P:ORN1 4.5 35.8 1.0 C P:VAL16 4.6 22.0 1.0 CA P:VAL16 4.7 24.7 1.0 CG P:ORN15 4.8 49.3 1.0 HG2 P:ORN15 4.9 59.1 1.0 C P:ORN15 5.0 31.3 1.0 HD3 P:ORN1 5.0 33.0 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