Iodine 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:

Chlorine	(Cl)	5 atoms
Sodium	(Na)	2 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Iodine 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 Iodine atom.
In total 16 binding sites of Iodine 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 Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 16 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 Iodine with other atoms in the I 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 A:I4 b:71.6 occ:1.00 I A:PHI4 0.0 71.6 1.0 CZ A:PHI4 2.1 48.2 1.0 CE1 A:PHI4 3.0 41.5 1.0 HE1 A:PHI4 3.0 49.8 1.0 O A:HOH215 3.1 44.7 1.0 HD12 A:LEU2 3.1 46.4 1.0 CE2 A:PHI4 3.1 34.3 1.0 HE2 A:PHI4 3.2 41.1 1.0 HD13 B:LEU14 3.5 44.7 1.0 HD13 A:LEU2 3.5 46.4 1.0 HD11 B:LEU14 3.7 44.7 1.0 CD1 A:LEU2 3.8 38.7 1.0 CD1 B:LEU14 4.0 37.2 1.0 HD12 B:LEU14 4.2 44.7 1.0 HD11 A:LEU2 4.2 46.4 1.0 CD1 A:PHI4 4.3 35.3 1.0 CD2 A:PHI4 4.4 31.2 1.0 HB2 A:LEU2 4.4 19.2 1.0 HG11 A:VAL16 4.7 42.7 1.0 HB3 A:LEU2 4.7 19.2 1.0 HB A:VAL16 4.8 20.7 1.0 HG21 A:VAL16 4.8 40.1 1.0 CG A:PHI4 4.9 23.4 1.0 CB A:LEU2 4.9 16.0 1.0 CG A:LEU2 5.0 28.4 1.0

Iodine binding site 2 out of 16 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 Iodine with other atoms in the I 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 B:I4 b:84.5 occ:1.00 I B:PHI4 0.0 84.5 1.0 CZ B:PHI4 2.1 61.0 1.0 HD12 B:LEU2 3.0 38.2 1.0 CE1 B:PHI4 3.0 52.7 1.0 HE1 B:PHI4 3.1 63.2 1.0 CE2 B:PHI4 3.1 47.6 1.0 HE2 B:PHI4 3.2 57.1 1.0 HD13 B:LEU2 3.2 38.2 1.0 CD1 B:LEU2 3.5 31.8 1.0 HD13 C:LEU14 4.0 54.1 1.0 HD11 C:LEU14 4.0 54.1 1.0 HB2 B:LEU2 4.1 26.6 1.0 HD11 B:LEU2 4.1 38.2 1.0 HB B:VAL16 4.3 33.8 1.0 HG11 B:VAL16 4.3 35.6 1.0 CD1 B:PHI4 4.3 46.9 1.0 CD1 C:LEU14 4.3 45.1 1.0 CD2 B:PHI4 4.4 41.1 1.0 HD12 C:LEU14 4.4 54.1 1.0 HB3 B:LEU2 4.5 26.6 1.0 HG21 B:VAL16 4.5 55.2 1.0 CB B:LEU2 4.6 22.1 1.0 CG B:LEU2 4.7 29.2 1.0 CG B:PHI4 4.9 37.0 1.0 CB B:VAL16 5.0 28.1 1.0 CG1 B:VAL16 5.0 29.6 1.0

Iodine binding site 3 out of 16 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 Iodine with other atoms in the I 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 C:I4 b:68.3 occ:1.00 I C:PHI4 0.0 68.3 1.0 CZ C:PHI4 2.1 47.2 1.0 CE1 C:PHI4 3.0 42.0 1.0 HE1 C:PHI4 3.1 50.4 1.0 CE2 C:PHI4 3.1 36.8 1.0 HE2 C:PHI4 3.2 44.1 1.0 HD13 C:LEU2 3.3 41.0 1.0 HD12 C:LEU2 3.4 41.0 1.0 HD13 A:LEU14 3.7 57.3 1.0 CD1 C:LEU2 3.7 34.2 1.0 HD11 A:LEU14 4.0 57.3 1.0 CD1 A:LEU14 4.2 47.7 1.0 HD12 A:LEU14 4.2 57.3 1.0 HD11 C:LEU2 4.2 41.0 1.0 CD1 C:PHI4 4.3 40.0 1.0 O A:HOH223 4.3 51.8 1.0 CD2 C:PHI4 4.4 30.5 1.0 HB2 C:LEU2 4.5 33.4 1.0 HB3 C:LEU2 4.7 33.4 1.0 HB C:VAL16 4.8 29.8 1.0 HG21 C:VAL16 4.8 56.2 1.0 HG11 C:VAL16 4.9 30.1 1.0 CG C:PHI4 4.9 30.3 1.0 CB C:LEU2 4.9 27.8 1.0 CG C:LEU2 5.0 21.5 1.0

Iodine binding site 4 out of 16 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 Iodine with other atoms in the I 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 D:I4 b:84.8 occ:1.00 I D:PHI4 0.0 84.8 1.0 CZ D:PHI4 2.1 65.4 1.0 CE1 D:PHI4 3.0 59.1 1.0 HE1 D:PHI4 3.0 71.0 1.0 HD12 D:LEU2 3.1 56.8 1.0 CE2 D:PHI4 3.1 54.6 1.0 HE2 D:PHI4 3.2 65.5 1.0 O F:HOH115 3.2 51.9 0.9 CD1 D:LEU2 4.0 47.3 1.0 HD13 F:LEU14 4.0 56.2 1.0 HD13 D:LEU2 4.0 56.8 1.0 HG11 D:VAL16 4.1 42.6 1.0 HB2 D:LEU2 4.1 31.5 1.0 HD11 F:LEU14 4.2 56.2 1.0 HB D:VAL16 4.2 34.6 1.0 CD1 D:PHI4 4.3 53.1 1.0 CD2 D:PHI4 4.4 47.7 1.0 CD1 F:LEU14 4.5 46.9 1.0 HD11 D:LEU2 4.5 56.8 1.0 HG21 D:VAL16 4.5 42.6 1.0 HD12 F:LEU14 4.6 56.2 1.0 HB3 D:LEU2 4.8 31.5 1.0 CG1 D:VAL16 4.8 35.5 1.0 O F:HOH113 4.8 33.7 1.0 CB D:LEU2 4.8 26.2 1.0 CG D:PHI4 4.9 41.5 1.0 HG12 D:VAL16 4.9 42.6 1.0 CB D:VAL16 4.9 28.8 1.0 CG D:LEU2 4.9 35.8 1.0

Iodine binding site 5 out of 16 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 Iodine with other atoms in the I 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 E:I4 b:76.5 occ:1.00 I E:PHI4 0.0 76.5 1.0 CZ E:PHI4 2.1 51.2 1.0 CE1 E:PHI4 3.0 42.2 1.0 HE1 E:PHI4 3.1 50.6 1.0 CE2 E:PHI4 3.1 38.7 1.0 HD12 E:LEU2 3.1 46.0 1.0 HE2 E:PHI4 3.2 46.4 1.0 HD21 D:LEU14 3.6 75.4 1.0 HD22 D:LEU14 3.6 75.4 1.0 HD13 E:LEU2 3.8 46.0 1.0 CD1 E:LEU2 3.9 38.3 1.0 CD2 D:LEU14 3.9 62.8 1.0 HD23 D:LEU14 4.0 75.4 1.0 HB2 E:LEU2 4.2 19.1 1.0 CD1 E:PHI4 4.3 34.0 1.0 HG11 E:VAL16 4.4 31.3 1.0 CD2 E:PHI4 4.4 33.6 1.0 HD11 E:LEU2 4.4 46.0 1.0 HB E:VAL16 4.5 22.1 1.0 HG21 E:VAL16 4.6 21.2 1.0 HB3 E:LEU2 4.7 19.1 1.0 CB E:LEU2 4.8 16.0 1.0 CG E:PHI4 4.9 27.0 1.0 CG E:LEU2 5.0 23.3 1.0

Iodine binding site 6 out of 16 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 Iodine with other atoms in the I binding site number 6 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 F:I4 b:66.5 occ:1.00 I F:PHI4 0.0 66.5 1.0 CZ F:PHI4 2.1 55.8 1.0 CE1 F:PHI4 3.0 49.9 1.0 HE1 F:PHI4 3.0 59.8 1.0 CE2 F:PHI4 3.1 47.6 1.0 HD12 F:LEU2 3.1 45.9 1.0 HE2 F:PHI4 3.2 57.1 1.0 HD13 F:LEU2 3.7 45.9 1.0 CD1 F:LEU2 3.9 38.2 1.0 HD22 E:LEU14 3.9 51.5 1.0 HD21 E:LEU14 3.9 51.5 1.0 HD23 E:LEU14 4.1 51.5 1.0 CD2 E:LEU14 4.2 42.9 1.0 CD1 F:PHI4 4.3 43.7 1.0 HD11 F:LEU2 4.3 45.9 1.0 HB2 F:LEU2 4.4 27.9 1.0 CD2 F:PHI4 4.4 41.6 1.0 HG11 F:VAL16 4.5 52.6 1.0 HB F:VAL16 4.5 33.1 1.0 HG21 F:VAL16 4.6 39.9 1.0 HB3 F:LEU2 4.8 27.9 1.0 CG F:PHI4 4.9 35.1 1.0 CB F:LEU2 4.9 23.2 1.0

Iodine binding site 7 out of 16 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 Iodine with other atoms in the I binding site number 7 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:I4 b:89.6 occ:1.00 I G:PHI4 0.0 89.6 1.0 CZ G:PHI4 2.1 74.7 1.0 HD11 G:LEU2 3.0 55.7 1.0 CE1 G:PHI4 3.0 69.5 1.0 HE1 G:PHI4 3.0 83.5 1.0 CE2 G:PHI4 3.1 63.5 1.0 HE2 G:PHI4 3.2 76.2 1.0 HD12 I:LEU14 3.7 55.2 1.0 CD1 G:LEU2 3.8 46.4 1.0 HD12 G:LEU2 3.9 55.7 1.0 HD13 I:LEU14 3.9 55.2 1.0 CD1 I:LEU14 4.2 46.0 1.0 HB2 G:LEU2 4.2 26.2 1.0 HD11 I:LEU14 4.3 55.2 1.0 CD1 G:PHI4 4.3 62.1 1.0 HG11 G:VAL16 4.3 45.0 1.0 HD13 G:LEU2 4.3 55.7 1.0 O I:HOH114 4.4 51.8 1.0 CD2 G:PHI4 4.4 57.5 1.0 HB G:VAL16 4.4 28.8 1.0 O I:HOH112 4.5 54.8 1.0 HG21 G:VAL16 4.7 50.6 1.0 HB3 G:LEU2 4.8 26.2 1.0 CB G:LEU2 4.8 21.8 1.0 CG G:LEU2 4.9 21.8 1.0 CG G:PHI4 4.9 52.3 1.0

Iodine binding site 8 out of 16 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 Iodine with other atoms in the I binding site number 8 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:I4 b:68.1 occ:1.00 I H:PHI4 0.0 68.1 1.0 CZ H:PHI4 2.1 46.9 1.0 HD12 H:LEU2 2.9 29.9 1.0 CE1 H:PHI4 3.0 40.8 1.0 HE1 H:PHI4 3.1 49.0 1.0 CE2 H:PHI4 3.1 36.3 1.0 HE2 H:PHI4 3.2 43.6 1.0 HD13 H:LEU2 3.3 29.9 1.0 HD13 G:LEU14 3.3 64.5 1.0 HD11 G:LEU14 3.5 64.5 1.0 CD1 H:LEU2 3.5 24.9 1.0 CD1 G:LEU14 3.8 53.7 1.0 HD12 G:LEU14 4.0 64.5 1.0 HD11 H:LEU2 4.0 29.9 1.0 HB2 H:LEU2 4.2 16.8 1.0 CD1 H:PHI4 4.3 32.8 1.0 CD2 H:PHI4 4.4 29.7 1.0 HB3 H:LEU2 4.5 16.8 1.0 HG13 H:VAL16 4.6 27.9 1.0 HB H:VAL16 4.6 22.6 1.0 CB H:LEU2 4.7 14.0 1.0 CG H:LEU2 4.8 18.7 1.0 HG21 H:VAL16 4.8 22.4 1.0 O G:HOH211 4.9 45.9 1.0 CG H:PHI4 4.9 25.1 1.0

Iodine binding site 9 out of 16 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 Iodine with other atoms in the I binding site number 9 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 I:I4 b:69.0 occ:1.00 I I:PHI4 0.0 69.0 1.0 CZ I:PHI4 2.1 49.1 1.0 O I:HOH117 2.7 43.9 0.9 CE1 I:PHI4 3.0 39.7 1.0 HE1 I:PHI4 3.0 47.6 1.0 HD12 I:LEU2 3.1 51.1 1.0 CE2 I:PHI4 3.1 36.1 1.0 HE2 I:PHI4 3.2 43.3 1.0 HD13 I:LEU2 3.6 51.1 1.0 CD1 I:LEU2 3.8 42.6 1.0 HD13 H:LEU14 3.9 62.8 1.0 HD11 I:LEU2 4.3 51.1 1.0 CD1 I:PHI4 4.3 33.6 1.0 HG11 I:VAL16 4.3 49.5 1.0 HB2 I:LEU2 4.4 24.6 1.0 HD11 H:LEU14 4.4 62.8 1.0 CD2 I:PHI4 4.4 32.7 1.0 HG21 I:VAL16 4.4 62.5 1.0 HB I:VAL16 4.5 34.6 1.0 CD1 H:LEU14 4.5 52.3 1.0 HD12 H:LEU14 4.7 62.8 1.0 HB3 I:LEU2 4.8 24.6 1.0 CG I:PHI4 4.9 26.2 1.0 CB I:LEU2 4.9 20.6 1.0 CG I:LEU2 5.0 21.5 1.0

Iodine binding site 10 out of 16 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 Iodine with other atoms in the I binding site number 10 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 J:I4 b:68.4 occ:1.00 I J:PHI4 0.0 68.4 1.0 CZ J:PHI4 2.1 46.0 1.0 HG11 O:VAL16 2.8 44.9 1.0 HD12 J:LEU2 3.0 46.0 1.0 CE1 J:PHI4 3.0 40.9 1.0 HE1 J:PHI4 3.0 49.0 1.0 CE2 J:PHI4 3.1 35.3 1.0 O J:HOH111 3.2 58.3 1.0 HE2 J:PHI4 3.2 42.3 1.0 HG12 O:VAL16 3.4 44.9 1.0 HD13 J:LEU2 3.5 46.0 1.0 CG1 O:VAL16 3.5 37.4 1.0 HD13 L:LEU14 3.6 43.8 1.0 CD1 J:LEU2 3.7 38.3 1.0 HD11 L:LEU14 3.9 43.8 1.0 HG13 O:VAL16 4.0 44.9 1.0 HD11 J:LEU2 4.1 46.0 1.0 CD1 L:LEU14 4.1 36.5 1.0 CD1 J:PHI4 4.3 33.5 1.0 HD12 L:LEU14 4.3 43.8 1.0 HB2 J:LEU2 4.4 19.5 1.0 CD2 J:PHI4 4.4 31.9 1.0 HB O:VAL16 4.6 19.2 1.0 HB3 J:LEU2 4.7 19.5 1.0 CB O:VAL16 4.7 16.0 1.0 HG22 J:VAL16 4.8 48.3 1.0 HD12 O:LEU2 4.8 33.5 1.0 HB J:VAL16 4.8 22.6 1.0 CG J:PHI4 4.9 24.9 1.0 CG J:LEU2 4.9 29.8 1.0 CB J:LEU2 4.9 16.2 1.0 HG13 J:VAL16 4.9 44.6 1.0 HG21 O:VAL16 5.0 49.7 1.0 I O:PHI4 5.0 63.6 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