Iodine in PDB 5v65: Crystal Structure of Macrocycles Containing Abeta 17-23 (Lv(Phi)Faed) and Abeta 30-36 (Aii(Sar)L(Orn)V)

The structure of Crystal Structure of Macrocycles Containing Abeta 17-23 (Lv(Phi)Faed) and Abeta 30-36 (Aii(Sar)L(Orn)V), PDB code: 5v65 was solved by A.G.Kreutzer, P.J.Salveson, J.S.Nowick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.86 / 2.52
Space group	H 3 1
Cell size a, b, c (Å), α, β, γ (°)	67.719, 67.719, 169.612, 90.00, 90.00, 120.00
R / Rfree (%)	22.2 / 28.1

Pages:

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

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lv(Phi)Faed) and Abeta 30-36 (Aii(Sar)L(Orn)V) (pdb code 5v65). 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 Abeta 17-23 (Lv(Phi)Faed) and Abeta 30-36 (Aii(Sar)L(Orn)V), PDB code: 5v65:
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 Abeta 17-23 (Lv(Phi)Faed) and Abeta 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 Abeta 17-23 (Lv(Phi)Faed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ A:I4 b:49.1 occ:1.00 I A:PHI4 0.0 49.1 1.0 CZ A:PHI4 2.0 45.0 1.0 CE2 A:PHI4 3.0 43.4 1.0 CE1 A:PHI4 3.0 42.4 1.0 HE2 A:PHI4 3.1 52.1 1.0 HE1 A:PHI4 3.1 50.9 1.0 HD23 A:LEU2 3.2 54.6 1.0 HD13 B:LEU14 3.7 34.5 1.0 HD22 A:LEU2 3.8 54.6 1.0 CD2 A:LEU2 3.9 45.5 1.0 HD11 B:LEU14 4.0 34.5 1.0 CD1 B:LEU14 4.2 28.8 1.0 CD2 A:PHI4 4.3 39.9 1.0 CD1 A:PHI4 4.3 39.2 1.0 HB3 A:LEU2 4.4 48.9 1.0 HD21 A:LEU2 4.5 54.6 1.0 HD12 B:LEU14 4.5 34.5 1.0 HB2 A:LEU2 4.7 48.9 1.0 CG A:PHI4 4.8 37.3 1.0 HG11 A:VAL16 4.9 61.6 1.0 CB A:LEU2 4.9 40.8 1.0

Iodine binding site 2 out of 16 in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lv(Phi)Faed) and Abeta 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 Abeta 17-23 (Lv(Phi)Faed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ B:I4 b:50.8 occ:1.00 I B:PHI4 0.0 50.8 1.0 CZ B:PHI4 2.0 45.4 1.0 CE2 B:PHI4 3.0 43.3 1.0 CE1 B:PHI4 3.0 43.2 1.0 HE2 B:PHI4 3.1 52.0 1.0 HE1 B:PHI4 3.1 51.9 1.0 HD23 B:LEU2 3.4 60.5 1.0 HD22 B:LEU2 3.8 60.5 1.0 HB3 B:LEU2 4.0 54.6 1.0 CD2 B:LEU2 4.0 50.4 1.0 HB2 B:LEU2 4.2 54.6 1.0 CD2 B:PHI4 4.3 39.9 1.0 HD13 C:LEU14 4.3 44.6 1.0 CD1 B:PHI4 4.3 39.6 1.0 HB B:VAL16 4.3 50.4 1.0 HG11 B:VAL16 4.3 55.6 1.0 CB B:LEU2 4.5 45.5 1.0 HD11 C:LEU14 4.5 44.6 1.0 HG21 B:VAL16 4.6 48.1 1.0 HD21 B:LEU2 4.7 60.5 1.0 CG B:PHI4 4.8 37.1 1.0 CD1 C:LEU14 4.8 37.2 1.0 CG B:LEU2 4.9 47.7 1.0

Iodine binding site 3 out of 16 in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lv(Phi)Faed) and Abeta 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 Abeta 17-23 (Lv(Phi)Faed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ C:I4 b:51.2 occ:1.00 I C:PHI4 0.0 51.2 1.0 CZ C:PHI4 2.0 45.0 1.0 CE1 C:PHI4 3.0 42.6 1.0 CE2 C:PHI4 3.0 42.6 1.0 HE1 C:PHI4 3.1 51.1 1.0 HE2 C:PHI4 3.1 51.1 1.0 HD23 C:LEU2 3.1 62.7 1.0 HD22 C:LEU2 3.4 62.7 1.0 CD2 C:LEU2 3.7 52.2 1.0 HD13 A:LEU14 3.8 40.4 1.0 HD11 A:LEU14 3.8 40.4 1.0 HD12 A:LEU14 4.1 40.4 1.0 CD1 A:LEU14 4.1 33.6 1.0 HD21 C:LEU2 4.2 62.7 1.0 CD1 C:PHI4 4.3 39.0 1.0 CD2 C:PHI4 4.3 39.1 1.0 HG11 C:VAL16 4.4 62.0 1.0 HB2 C:LEU2 4.5 55.2 1.0 HB3 C:LEU2 4.5 55.2 1.0 HG21 C:VAL16 4.6 54.0 1.0 CG C:PHI4 4.8 37.3 1.0 CB C:LEU2 4.8 46.0 1.0 CG C:LEU2 4.9 49.6 1.0 HB C:VAL16 4.9 56.0 1.0

Iodine binding site 4 out of 16 in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lv(Phi)Faed) and Abeta 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 Abeta 17-23 (Lv(Phi)Faed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ D:I4 b:53.4 occ:1.00 I D:PHI4 0.0 53.4 1.0 CZ D:PHI4 2.0 47.4 1.0 CE2 D:PHI4 3.0 44.5 1.0 HD12 D:LEU2 3.0 61.6 1.0 CE1 D:PHI4 3.0 44.2 1.0 HE2 D:PHI4 3.1 53.4 1.0 HE1 D:PHI4 3.1 53.0 1.0 HG11 G:VAL16 3.4 57.8 1.0 HG12 G:VAL16 3.5 57.8 1.0 HD13 D:LEU2 3.5 61.6 1.0 CD1 D:LEU2 3.7 51.4 1.0 HD13 F:LEU14 3.9 41.8 1.0 CG1 G:VAL16 3.9 48.2 1.0 HD11 F:LEU14 4.0 41.8 1.0 HB2 D:LEU2 4.0 55.2 1.0 HD11 D:LEU2 4.2 61.6 1.0 HD12 G:LEU2 4.3 62.8 1.0 HG13 G:VAL16 4.3 57.8 1.0 CD2 D:PHI4 4.3 40.6 1.0 CD1 D:PHI4 4.3 40.3 1.0 CD1 F:LEU14 4.3 34.8 1.0 HG11 D:VAL16 4.4 61.2 1.0 HB D:VAL16 4.4 55.3 1.0 HB3 D:LEU2 4.5 55.2 1.0 HD12 F:LEU14 4.5 41.8 1.0 HG21 D:VAL16 4.6 50.6 1.0 I G:PHI4 4.6 44.0 1.0 CB D:LEU2 4.6 46.0 1.0 CG D:LEU2 4.8 50.6 1.0 CG D:PHI4 4.8 37.8 1.0

Iodine binding site 5 out of 16 in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lv(Phi)Faed) and Abeta 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 Abeta 17-23 (Lv(Phi)Faed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ E:I4 b:36.9 occ:1.00 I E:PHI4 0.0 36.9 1.0 CZ E:PHI4 2.0 32.6 1.0 CE1 E:PHI4 3.0 30.3 1.0 CE2 E:PHI4 3.0 31.0 1.0 HD23 E:LEU2 3.0 41.1 1.0 HE1 E:PHI4 3.1 36.4 1.0 HE2 E:PHI4 3.1 37.2 1.0 HD13 D:LEU14 3.7 41.7 1.0 HD22 E:LEU2 3.7 41.1 1.0 CD2 E:LEU2 3.8 34.2 1.0 HD11 D:LEU14 3.9 41.7 1.0 CD1 D:LEU14 4.2 34.8 1.0 HB3 E:LEU2 4.2 39.8 1.0 HD21 E:LEU2 4.3 41.1 1.0 HD12 D:LEU14 4.3 41.7 1.0 CD1 E:PHI4 4.3 27.9 1.0 CD2 E:PHI4 4.3 28.6 1.0 HG11 E:VAL16 4.4 49.2 1.0 HG21 E:VAL16 4.7 42.5 1.0 HB E:VAL16 4.7 44.5 1.0 HB2 E:LEU2 4.7 39.8 1.0 CG E:PHI4 4.8 26.3 1.0 CB E:LEU2 4.8 33.1 1.0 CG E:LEU2 4.9 33.0 1.0

Iodine binding site 6 out of 16 in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lv(Phi)Faed) and Abeta 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 Abeta 17-23 (Lv(Phi)Faed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ F:I4 b:40.3 occ:1.00 I F:PHI4 0.0 40.3 1.0 CZ F:PHI4 2.0 37.2 1.0 CE1 F:PHI4 3.0 35.9 1.0 CE2 F:PHI4 3.0 35.2 1.0 HE1 F:PHI4 3.1 43.1 1.0 HE2 F:PHI4 3.1 42.2 1.0 HD23 F:LEU2 3.1 53.6 1.0 HD22 F:LEU2 3.6 53.6 1.0 HD13 E:LEU14 3.7 43.5 1.0 CD2 F:LEU2 3.8 44.7 1.0 HD11 E:LEU14 4.2 43.5 1.0 CD1 F:PHI4 4.3 33.8 1.0 CD2 F:PHI4 4.3 33.3 1.0 HD21 F:LEU2 4.3 53.6 1.0 HB3 F:LEU2 4.3 50.9 1.0 CD1 E:LEU14 4.4 36.3 1.0 HG21 F:VAL16 4.6 44.5 1.0 HB2 F:LEU2 4.6 50.9 1.0 HD12 E:LEU14 4.6 43.5 1.0 HG11 F:VAL16 4.7 49.8 1.0 HB F:VAL16 4.8 47.6 1.0 CB F:LEU2 4.8 42.4 1.0 CG F:PHI4 4.8 32.6 1.0 CG F:LEU2 4.9 44.0 1.0

Iodine binding site 7 out of 16 in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lv(Phi)Faed) and Abeta 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 Abeta 17-23 (Lv(Phi)Faed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ G:I4 b:44.0 occ:1.00 I G:PHI4 0.0 44.0 1.0 CZ G:PHI4 2.0 39.6 1.0 CE2 G:PHI4 3.0 38.0 1.0 CE1 G:PHI4 3.0 37.6 1.0 HG11 D:VAL16 3.0 61.2 1.0 HE2 G:PHI4 3.1 45.6 1.0 HD12 G:LEU2 3.1 62.8 1.0 HE1 G:PHI4 3.1 45.1 1.0 HD13 G:LEU2 3.4 62.8 1.0 HG12 D:VAL16 3.6 61.2 1.0 CD1 G:LEU2 3.7 52.3 1.0 CG1 D:VAL16 3.7 51.0 1.0 HB2 G:LEU2 4.0 55.2 1.0 HG13 D:VAL16 4.0 61.2 1.0 HD11 G:LEU2 4.3 62.8 1.0 CD2 G:PHI4 4.3 35.6 1.0 CD1 G:PHI4 4.3 35.2 1.0 HG11 G:VAL16 4.3 57.8 1.0 HB3 G:LEU2 4.5 55.2 1.0 I D:PHI4 4.6 53.4 1.0 CB G:LEU2 4.6 46.0 1.0 HB G:VAL16 4.7 53.6 1.0 HG21 G:VAL16 4.8 50.0 1.0 CG G:LEU2 4.8 51.5 1.0 CG G:PHI4 4.8 34.1 1.0 CB D:VAL16 5.0 46.1 1.0 HB D:VAL16 5.0 55.3 1.0

Iodine binding site 8 out of 16 in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lv(Phi)Faed) and Abeta 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 Abeta 17-23 (Lv(Phi)Faed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ H:I4 b:49.5 occ:1.00 I H:PHI4 0.0 49.5 1.0 CZ H:PHI4 2.0 45.7 1.0 CE2 H:PHI4 3.0 44.6 1.0 CE1 H:PHI4 3.0 43.7 1.0 HE2 H:PHI4 3.1 53.6 1.0 HD23 H:LEU2 3.1 59.0 1.0 HE1 H:PHI4 3.1 52.5 1.0 HD22 H:LEU2 3.6 59.0 1.0 CD2 H:LEU2 3.8 49.1 1.0 HB3 H:LEU2 4.1 55.4 1.0 HB2 H:LEU2 4.3 55.4 1.0 CD2 H:PHI4 4.3 42.1 1.0 CD1 H:PHI4 4.3 40.6 1.0 HD21 H:LEU2 4.4 59.0 1.0 HG11 H:VAL16 4.5 66.3 1.0 HB H:VAL16 4.6 61.7 1.0 CB H:LEU2 4.6 46.2 1.0 HG21 H:VAL16 4.7 60.1 1.0 CG H:LEU2 4.8 47.3 1.0 CG H:PHI4 4.8 40.0 1.0

Iodine binding site 9 out of 16 in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lv(Phi)Faed) and Abeta 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 Abeta 17-23 (Lv(Phi)Faed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ I:I4 b:53.8 occ:1.00 I I:PHI4 0.0 53.8 1.0 CZ I:PHI4 2.0 47.5 1.0 CE2 I:PHI4 3.0 46.5 1.0 CE1 I:PHI4 3.0 44.3 1.0 HE2 I:PHI4 3.1 55.9 1.0 HE1 I:PHI4 3.1 53.1 1.0 HD23 I:LEU2 3.3 61.3 1.0 HD22 I:LEU2 3.6 61.3 1.0 CD2 I:LEU2 3.9 51.1 1.0 HD13 K:LEU14 4.0 50.3 1.0 HD11 K:LEU14 4.2 50.3 1.0 HB2 I:LEU2 4.2 56.7 1.0 CD2 I:PHI4 4.3 42.1 1.0 CD1 I:PHI4 4.3 39.5 1.0 HB3 I:LEU2 4.4 56.7 1.0 HG21 I:VAL16 4.5 67.3 1.0 CD1 K:LEU14 4.5 41.9 1.0 HD21 I:LEU2 4.5 61.3 1.0 HG11 I:VAL16 4.6 57.0 1.0 CB I:LEU2 4.7 47.3 1.0 HD12 K:LEU14 4.8 50.3 1.0 CG I:PHI4 4.8 38.4 1.0 HG22 I:VAL16 4.9 67.3 1.0 CG I:LEU2 5.0 49.3 1.0

Iodine binding site 10 out of 16 in the Crystal Structure of Macrocycles Containing Abeta 17-23 (Lv(Phi)Faed) and Abeta 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 Abeta 17-23 (Lv(Phi)Faed) and Abeta 30-36 (Aii(Sar)L(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ J:I4 b:47.4 occ:1.00 I J:PHI4 0.0 47.4 1.0 CZ J:PHI4 2.0 43.6 1.0 CE2 J:PHI4 3.0 41.4 1.0 CE1 J:PHI4 3.0 40.9 1.0 HD23 J:LEU2 3.1 56.1 1.0 HE2 J:PHI4 3.1 49.7 1.0 HE1 J:PHI4 3.1 49.1 1.0 HD22 J:LEU2 3.7 56.1 1.0 HD13 I:LEU14 3.7 39.6 1.0 CD2 J:LEU2 3.8 46.8 1.0 HD11 I:LEU14 3.9 39.6 1.0 CD1 I:LEU14 4.2 33.0 1.0 HD12 I:LEU14 4.3 39.6 1.0 HD21 J:LEU2 4.3 56.1 1.0 CD2 J:PHI4 4.3 37.8 1.0 CD1 J:PHI4 4.3 37.4 1.0 HB3 J:LEU2 4.4 49.8 1.0 HB2 J:LEU2 4.7 49.8 1.0 HG11 J:VAL16 4.8 58.9 1.0 CG J:PHI4 4.8 35.4 1.0 CB J:LEU2 4.9 41.5 1.0 CG J:LEU2 5.0 43.9 1.0

P.J.Salveson, R.K.Spencer, A.G.Kreutzer, J.S.Nowick. X-Ray Crystallographic Structure of A Compact Dodecamer From A Peptide Derived From A Beta 16-36. Org. Lett. V. 19 3462 2017.
ISSN: ISSN 1523-7052
PubMed: 28683555
DOI: 10.1021/ACS.ORGLETT.7B01445