Iodine in PDB 5how: X-Ray Crystallographic Structure of An Abeta 17-36 Beta-Hairpin. Lv(Phi)Faedcgsnkcaii(Sar)L(Orn)V

The structure of X-Ray Crystallographic Structure of An Abeta 17-36 Beta-Hairpin. Lv(Phi)Faedcgsnkcaii(Sar)L(Orn)V, PDB code: 5how was solved by A.G.Kreutzer, J.S.Nowick, R.K.Spencer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.09 / 2.30
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	97.310, 97.310, 97.621, 90.00, 90.00, 120.00
R / Rfree (%)	23.4 / 26.2

The binding sites of Iodine atom in the X-Ray Crystallographic Structure of An Abeta 17-36 Beta-Hairpin. Lv(Phi)Faedcgsnkcaii(Sar)L(Orn)V (pdb code 5how). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the X-Ray Crystallographic Structure of An Abeta 17-36 Beta-Hairpin. Lv(Phi)Faedcgsnkcaii(Sar)L(Orn)V, PDB code: 5how:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in the X-Ray Crystallographic Structure of An Abeta 17-36 Beta-Hairpin. Lv(Phi)Faedcgsnkcaii(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 X-Ray Crystallographic Structure of An Abeta 17-36 Beta-Hairpin. Lv(Phi)Faedcgsnkcaii(Sar)L(Orn)V within 5.0Å range: probe atom residue distance (Å) B Occ A:I4 b:66.2 occ:1.00 I A:PHI4 0.0 66.2 1.0 CZ A:PHI4 2.1 52.5 1.0 CE1 A:PHI4 3.0 50.0 1.0 HE1 A:PHI4 3.1 60.0 1.0 CE2 A:PHI4 3.1 53.5 1.0 HE2 A:PHI4 3.2 64.2 1.0 HD12 A:LEU2 3.3 64.1 1.0 HG11 F:VAL21 3.3 63.9 1.0 HD13 A:LEU2 3.4 64.1 1.0 HD13 E:LEU19 3.7 65.6 1.0 HG12 F:VAL21 3.8 63.9 1.0 CD1 A:LEU2 3.8 53.4 1.0 HD11 E:LEU19 3.9 65.6 1.0 CG1 F:VAL21 4.0 53.2 1.0 CD1 E:LEU19 4.2 54.7 1.0 HG13 F:VAL21 4.2 63.9 1.0 HD11 A:LEU2 4.3 64.1 1.0 CD1 A:PHI4 4.3 48.4 1.0 HD12 E:LEU19 4.3 65.6 1.0 CD2 A:PHI4 4.4 51.7 1.0 HB2 A:LEU2 4.4 65.2 1.0 HB3 A:LEU2 4.6 65.2 1.0 I F:PHI4 4.8 65.0 1.0 HG11 A:VAL21 4.9 56.7 1.0 CG A:PHI4 4.9 49.2 1.0 CB A:LEU2 4.9 54.3 1.0 HB A:VAL21 5.0 59.3 1.0 CG A:LEU2 5.0 54.6 1.0

Iodine binding site 2 out of 6 in the X-Ray Crystallographic Structure of An Abeta 17-36 Beta-Hairpin. Lv(Phi)Faedcgsnkcaii(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 X-Ray Crystallographic Structure of An Abeta 17-36 Beta-Hairpin. Lv(Phi)Faedcgsnkcaii(Sar)L(Orn)V within 5.0Å range: probe atom residue distance (Å) B Occ B:I4 b:80.3 occ:1.00 I B:PHI4 0.0 80.3 1.0 CZ B:PHI4 2.1 57.6 1.0 CE1 B:PHI4 3.0 59.0 1.0 HE1 B:PHI4 3.1 70.8 1.0 CE2 B:PHI4 3.1 55.2 1.0 HE2 B:PHI4 3.1 66.3 1.0 HD12 B:LEU2 3.2 63.0 1.0 HD13 B:LEU2 3.4 63.0 1.0 CD1 B:LEU2 3.7 52.5 1.0 HD11 B:LEU2 4.2 63.0 1.0 HD13 A:LEU19 4.2 66.4 1.0 CD1 B:PHI4 4.3 57.0 1.0 CD2 B:PHI4 4.4 53.9 1.0 HB2 B:LEU2 4.4 59.4 1.0 HD11 A:LEU19 4.5 66.4 1.0 HB3 B:LEU2 4.6 59.4 1.0 CD1 A:LEU19 4.7 55.3 1.0 HG11 B:VAL21 4.8 66.9 1.0 HG21 B:VAL21 4.8 65.6 1.0 CG B:PHI4 4.9 53.0 1.0 CB B:LEU2 4.9 49.5 1.0 HB B:VAL21 4.9 66.1 1.0 HD12 A:LEU19 4.9 66.4 1.0 CG B:LEU2 4.9 52.2 1.0

Iodine binding site 3 out of 6 in the X-Ray Crystallographic Structure of An Abeta 17-36 Beta-Hairpin. Lv(Phi)Faedcgsnkcaii(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 X-Ray Crystallographic Structure of An Abeta 17-36 Beta-Hairpin. Lv(Phi)Faedcgsnkcaii(Sar)L(Orn)V within 5.0Å range: probe atom residue distance (Å) B Occ C:I4 b:75.6 occ:1.00 I C:PHI4 0.0 75.6 1.0 CZ C:PHI4 2.1 66.3 1.0 CE1 C:PHI4 3.0 66.1 1.0 HE1 C:PHI4 3.1 79.3 1.0 CE2 C:PHI4 3.1 62.1 1.0 HD12 C:LEU2 3.1 62.7 1.0 HD13 C:LEU2 3.2 62.7 1.0 HE2 C:PHI4 3.2 74.5 1.0 CD1 C:LEU2 3.6 52.3 1.0 HD11 C:LEU2 4.1 62.7 1.0 HB2 C:LEU2 4.2 62.8 1.0 CD1 C:PHI4 4.3 61.9 1.0 HD13 D:LEU19 4.3 58.2 1.0 CD2 C:PHI4 4.4 57.9 1.0 HB3 C:LEU2 4.5 62.8 1.0 HG21 C:VAL21 4.5 75.2 1.0 HD11 D:LEU19 4.5 58.2 1.0 HB C:VAL21 4.6 66.4 1.0 CB C:LEU2 4.7 52.4 1.0 HG11 C:VAL21 4.7 69.8 1.0 CG C:LEU2 4.8 54.3 1.0 CD1 D:LEU19 4.8 48.5 1.0 CG C:PHI4 4.9 57.7 1.0 HD12 D:LEU19 4.9 58.2 1.0

Iodine binding site 4 out of 6 in the X-Ray Crystallographic Structure of An Abeta 17-36 Beta-Hairpin. Lv(Phi)Faedcgsnkcaii(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 X-Ray Crystallographic Structure of An Abeta 17-36 Beta-Hairpin. Lv(Phi)Faedcgsnkcaii(Sar)L(Orn)V within 5.0Å range: probe atom residue distance (Å) B Occ D:I4 b:75.1 occ:1.00 I D:PHI4 0.0 75.1 1.0 CZ D:PHI4 2.1 44.9 1.0 CE1 D:PHI4 3.0 46.6 1.0 HE1 D:PHI4 3.1 55.9 1.0 HD12 D:LEU2 3.1 67.4 1.0 CE2 D:PHI4 3.1 42.1 1.0 HE2 D:PHI4 3.2 50.5 1.0 HD13 D:LEU2 3.4 67.4 1.0 CD1 D:LEU2 3.7 56.2 1.0 HD13 F:LEU19 3.7 50.3 1.0 HD11 F:LEU19 4.1 50.3 1.0 HB2 D:LEU2 4.2 65.7 1.0 HD11 D:LEU2 4.2 67.4 1.0 CD1 D:PHI4 4.3 45.8 1.0 CD1 F:LEU19 4.3 41.9 1.0 CD2 D:PHI4 4.4 41.4 1.0 HG21 D:VAL21 4.5 55.0 1.0 HB3 D:LEU2 4.6 65.7 1.0 HG11 D:VAL21 4.7 63.2 1.0 CB D:LEU2 4.7 54.7 1.0 HD12 F:LEU19 4.7 50.3 1.0 HB D:VAL21 4.8 59.1 1.0 CG D:LEU2 4.8 56.4 1.0 CG D:PHI4 4.9 43.2 1.0

Iodine binding site 5 out of 6 in the X-Ray Crystallographic Structure of An Abeta 17-36 Beta-Hairpin. Lv(Phi)Faedcgsnkcaii(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 X-Ray Crystallographic Structure of An Abeta 17-36 Beta-Hairpin. Lv(Phi)Faedcgsnkcaii(Sar)L(Orn)V within 5.0Å range: probe atom residue distance (Å) B Occ E:I4 b:70.8 occ:1.00 I E:PHI4 0.0 70.8 1.0 CZ E:PHI4 2.1 64.6 1.0 HD12 E:LEU2 3.0 77.1 1.0 CE1 E:PHI4 3.1 61.9 1.0 HE1 E:PHI4 3.1 74.3 1.0 CE2 E:PHI4 3.1 64.0 1.0 HE2 E:PHI4 3.2 76.8 1.0 HD13 E:LEU2 3.2 77.1 1.0 CD1 E:LEU2 3.6 64.3 1.0 HD11 E:LEU2 4.1 77.1 1.0 HD13 B:LEU19 4.2 59.3 1.0 HB2 E:LEU2 4.2 66.8 1.0 HD11 B:LEU19 4.2 59.3 1.0 HB3 E:LEU2 4.3 66.8 1.0 CD1 E:PHI4 4.3 58.7 1.0 CD2 E:PHI4 4.4 60.6 1.0 CD1 B:LEU19 4.6 49.4 1.0 CB E:LEU2 4.6 55.6 1.0 HG21 E:VAL21 4.7 64.4 1.0 HD12 B:LEU19 4.7 59.3 1.0 CG E:LEU2 4.8 63.1 1.0 HB E:VAL21 4.8 64.3 1.0 CG E:PHI4 4.9 57.9 1.0

Iodine binding site 6 out of 6 in the X-Ray Crystallographic Structure of An Abeta 17-36 Beta-Hairpin. Lv(Phi)Faedcgsnkcaii(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 X-Ray Crystallographic Structure of An Abeta 17-36 Beta-Hairpin. Lv(Phi)Faedcgsnkcaii(Sar)L(Orn)V within 5.0Å range: probe atom residue distance (Å) B Occ F:I4 b:65.0 occ:1.00 I F:PHI4 0.0 65.0 1.0 CZ F:PHI4 2.1 50.1 1.0 CE1 F:PHI4 3.0 50.5 1.0 HE1 F:PHI4 3.1 60.6 1.0 CE2 F:PHI4 3.1 47.9 1.0 HE2 F:PHI4 3.2 57.5 1.0 HD12 F:LEU2 3.2 57.6 1.0 HG11 A:VAL21 3.3 56.7 1.0 HD13 F:LEU2 3.6 57.6 1.0 HD13 C:LEU19 3.7 75.6 1.0 HG12 A:VAL21 3.8 56.7 1.0 CD1 F:LEU2 3.8 48.0 1.0 CG1 A:VAL21 4.0 47.3 1.0 HD11 C:LEU19 4.1 75.6 1.0 CD1 C:LEU19 4.3 63.0 1.0 HB2 F:LEU2 4.3 62.9 1.0 CD1 F:PHI4 4.3 48.7 1.0 HD11 F:LEU2 4.4 57.6 1.0 HG13 A:VAL21 4.4 56.7 1.0 CD2 F:PHI4 4.4 46.2 1.0 HG11 F:VAL21 4.5 63.9 1.0 HD12 C:LEU19 4.5 75.6 1.0 HD12 A:LEU2 4.6 64.1 1.0 HB3 F:LEU2 4.7 62.9 1.0 HG21 F:VAL21 4.7 61.1 1.0 I A:PHI4 4.8 66.2 1.0 HB F:VAL21 4.8 62.4 1.0 CB F:LEU2 4.9 52.5 1.0 CG F:PHI4 4.9 46.5 1.0 CG F:LEU2 5.0 52.2 1.0

A.G.Kreutzer, I.L.Hamza, R.K.Spencer, J.S.Nowick. X-Ray Crystallographic Structures of A Trimer, Dodecamer, and Annular Pore Formed By An A Beta 17-36 Beta-Hairpin. J.Am.Chem.Soc. V. 138 4634 2016.
ISSN: ESSN 1520-5126
PubMed: 26967810
DOI: 10.1021/JACS.6B01332