Iodine in PDB 4wc8: Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69).

The structure of Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69)., PDB code: 4wc8 was solved by R.K.Spencer, J.S.Nowick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.59 / 1.91
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	58.048, 58.048, 112.954, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 21.9

The structure of Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69). also contains other interesting chemical elements:

Chlorine

(Cl)

9 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Iodine atom in the Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69). (pdb code 4wc8). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 12 binding sites of Iodine where determined in the Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69)., PDB code: 4wc8:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 12 in the Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69).


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69). within 5.0Å range: probe atom residue distance (Å) B Occ A:I5 b:37.0 occ:1.00 I A:PHI5 0.0 37.0 1.0 CZ A:PHI5 2.1 30.0 1.0 CE1 A:PHI5 3.1 34.4 1.0 CE2 A:PHI5 3.1 33.3 1.0 HE2 A:PHI5 3.1 40.0 1.0 HE1 A:PHI5 3.1 41.3 1.0 HD13 B:LEU3 3.2 31.1 1.0 HD21 A:LEU3 3.3 59.4 1.0 HD22 F:MLE13 3.4 37.1 1.0 HG21 C:VAL11 3.4 51.3 1.0 HD21 F:MLE13 3.7 37.1 1.0 HD23 A:LEU3 3.8 59.4 1.0 HD11 E:LEU3 3.9 51.3 1.0 HB3 F:MLE13 3.9 29.8 1.0 CD2 A:LEU3 4.0 49.5 1.0 HD12 E:LEU3 4.0 51.3 1.0 HG22 C:VAL11 4.0 51.3 1.0 HD11 B:LEU3 4.0 31.1 1.0 CD1 B:LEU3 4.0 25.9 1.0 CD2 F:MLE13 4.0 30.9 1.0 HB2 F:MLE13 4.1 29.8 1.0 HD21 B:MLE13 4.1 42.7 1.0 CG2 C:VAL11 4.2 42.8 1.0 HG A:LEU3 4.2 47.6 1.0 I F:PHI5 4.2 28.3 1.0 HD22 B:MLE13 4.2 42.7 1.0 HN2 F:MLE13 4.3 42.7 1.0 CD1 E:LEU3 4.3 42.8 1.0 CD1 A:PHI5 4.3 27.6 1.0 CD2 A:PHI5 4.4 29.2 1.0 HG11 C:VAL11 4.4 47.2 1.0 CB F:MLE13 4.4 24.8 1.0 HD12 B:LEU3 4.5 31.1 1.0 HD13 E:LEU3 4.5 51.3 1.0 CD2 B:MLE13 4.5 35.6 1.0 HD22 B:LEU3 4.5 31.2 1.0 HE1 F:PHI5 4.6 32.0 1.0 HD23 B:MLE13 4.6 42.7 1.0 CG A:LEU3 4.6 39.7 1.0 HG23 C:VAL11 4.7 51.3 1.0 HD23 F:MLE13 4.7 37.1 1.0 HD22 A:LEU3 4.8 59.4 1.0 HB3 A:LEU3 4.8 40.5 1.0 I E:PHI5 4.8 51.7 1.0 CG A:PHI5 4.9 25.7 1.0 HG13 C:VAL11 4.9 47.2 1.0 CG F:MLE13 4.9 30.1 1.0

Iodine binding site 2 out of 12 in the Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69).


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69). within 5.0Å range: probe atom residue distance (Å) B Occ B:I5 b:30.6 occ:1.00 I B:PHI5 0.0 30.6 1.0 CZ B:PHI5 2.1 24.7 1.0 CE1 B:PHI5 3.0 27.5 1.0 HE1 B:PHI5 3.1 33.0 1.0 CE2 B:PHI5 3.1 29.2 1.0 HE2 B:PHI5 3.2 35.0 1.0 HD23 B:MLE13 3.6 42.7 1.0 HE2 F:PHI5 3.7 31.3 1.0 HB2 G:PHI5 3.8 23.6 1.0 CD2 G:PHI5 3.8 23.5 1.0 CG G:PHI5 3.8 23.4 1.0 HD2 G:PHI5 3.9 28.2 1.0 HD23 F:MLE13 3.9 37.1 1.0 HB3 G:PHI5 4.0 23.6 1.0 CB G:PHI5 4.1 19.7 1.0 I F:PHI5 4.2 28.3 1.0 HD12 B:MLE13 4.2 27.4 1.0 HD13 F:LEU3 4.2 29.3 1.0 HD22 F:MLE13 4.3 37.1 1.0 CD1 B:PHI5 4.3 22.8 1.0 CE2 G:PHI5 4.3 26.0 1.0 I E:PHI5 4.4 51.7 1.0 HB3 B:MLE13 4.4 28.9 1.0 CD2 B:PHI5 4.4 27.2 1.0 CD1 G:PHI5 4.4 27.0 1.0 CE2 F:PHI5 4.5 26.1 1.0 HG21 G:VAL11 4.5 52.6 1.0 HG23 G:VAL11 4.5 52.6 1.0 HB3 F:LEU3 4.5 28.6 1.0 CD2 F:MLE13 4.6 30.9 1.0 CD2 B:MLE13 4.6 35.6 1.0 HB2 F:LEU3 4.6 28.6 1.0 HD12 F:LEU3 4.6 29.3 1.0 HD11 F:MLE13 4.7 34.4 1.0 HE2 G:PHI5 4.7 31.2 1.0 CZ F:PHI5 4.8 24.3 1.0 HD12 F:MLE13 4.8 34.4 1.0 HD1 G:PHI5 4.8 32.4 1.0 CG B:PHI5 4.9 23.2 1.0 CZ G:PHI5 4.9 28.0 1.0 CD1 F:LEU3 4.9 24.4 1.0 CE1 G:PHI5 4.9 24.4 1.0 HD21 B:MLE13 4.9 42.7 1.0 CG2 G:VAL11 5.0 43.8 1.0

Iodine binding site 3 out of 12 in the Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69).


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69). within 5.0Å range: probe atom residue distance (Å) B Occ C:I5 b:29.1 occ:1.00 I C:PHI5 0.0 29.1 1.0 CZ C:PHI5 2.1 22.9 1.0 CE1 C:PHI5 3.1 22.4 1.0 CE2 C:PHI5 3.1 20.4 1.0 HE1 C:PHI5 3.1 26.9 1.0 HE2 C:PHI5 3.1 24.4 1.0 HD21 H:MLE13 3.6 31.0 1.0 HE2 H:PHI5 3.8 34.3 1.0 HD23 H:MLE13 3.8 31.0 1.0 HB2 F:PHI5 3.8 22.5 1.0 CG F:PHI5 3.8 21.8 1.0 CD2 F:PHI5 3.8 21.3 1.0 HD23 C:MLE13 3.8 40.3 1.0 HB3 F:PHI5 3.9 22.5 1.0 HD2 F:PHI5 3.9 25.5 1.0 HD12 C:MLE13 4.0 32.7 1.0 CB F:PHI5 4.0 18.7 1.0 CD2 H:MLE13 4.2 25.8 1.0 I H:PHI5 4.2 28.6 1.0 HD13 H:LEU3 4.2 32.3 1.0 HG11 F:VAL11 4.2 39.6 1.0 HB3 H:LEU3 4.3 32.1 1.0 I K:PHI5 4.3 39.5 1.0 HD11 H:MLE13 4.3 27.3 1.0 CD1 F:PHI5 4.3 23.9 1.0 CE2 F:PHI5 4.3 26.1 1.0 CD1 C:PHI5 4.3 25.5 1.0 HD13 H:MLE13 4.4 27.3 1.0 CD2 C:PHI5 4.4 21.1 1.0 CE2 H:PHI5 4.4 28.6 1.0 HB2 H:LEU3 4.4 32.1 1.0 HB3 C:MLE13 4.5 31.8 1.0 HD12 H:LEU3 4.7 32.3 1.0 CZ H:PHI5 4.7 26.2 1.0 HD1 F:PHI5 4.7 28.6 1.0 CD1 H:MLE13 4.8 22.8 1.0 CD2 C:MLE13 4.8 33.6 1.0 HD22 H:MLE13 4.8 31.0 1.0 HE2 F:PHI5 4.8 31.3 1.0 CE1 F:PHI5 4.8 26.7 1.0 CB H:LEU3 4.8 26.8 1.0 CZ F:PHI5 4.8 24.3 1.0 CD1 H:LEU3 4.9 26.9 1.0 CG C:PHI5 4.9 24.6 1.0 CD1 C:MLE13 4.9 27.2 1.0

Iodine binding site 4 out of 12 in the Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69).


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69). within 5.0Å range: probe atom residue distance (Å) B Occ D:I5 b:29.2 occ:1.00 I D:PHI5 0.0 29.2 1.0 CZ D:PHI5 2.1 22.1 1.0 CE1 D:PHI5 3.1 26.7 1.0 HE1 D:PHI5 3.1 32.0 1.0 CE2 D:PHI5 3.1 24.1 1.0 HE2 D:PHI5 3.2 28.9 1.0 HG D:MLE13 3.6 46.4 1.0 HB2 H:PHI5 3.6 22.6 1.0 CG H:PHI5 3.7 21.4 1.0 HB3 H:PHI5 3.8 22.6 1.0 CD2 H:PHI5 3.9 25.1 1.0 CB H:PHI5 3.9 18.8 1.0 HE2 G:PHI5 4.0 31.2 1.0 HD2 H:PHI5 4.0 30.1 1.0 HG11 H:VAL11 4.0 40.5 1.0 HD21 G:MLE13 4.1 34.2 1.0 HD12 G:LEU3 4.1 45.1 1.0 I G:PHI5 4.2 27.9 1.0 CD1 H:PHI5 4.3 23.0 1.0 I I:PHI5 4.3 45.5 1.0 HD23 G:MLE13 4.3 34.2 1.0 CD1 D:PHI5 4.4 23.6 1.0 HB3 G:LEU3 4.4 28.1 1.0 HD11 G:MLE13 4.4 26.5 1.0 HD12 G:MLE13 4.4 26.5 1.0 CD2 D:PHI5 4.4 26.8 1.0 HD13 G:LEU3 4.4 45.1 1.0 HB2 G:LEU3 4.4 28.1 1.0 CE2 H:PHI5 4.4 28.6 1.0 HD12 D:MLE13 4.4 40.4 1.0 CG D:MLE13 4.5 38.6 1.0 HB3 D:MLE13 4.6 31.8 1.0 HD1 H:PHI5 4.6 27.6 1.0 CE2 G:PHI5 4.6 26.0 1.0 HD13 D:MLE13 4.7 40.4 1.0 CD2 G:MLE13 4.7 28.5 1.0 CD1 G:LEU3 4.7 37.5 1.0 CD1 D:MLE13 4.8 33.7 1.0 CZ G:PHI5 4.8 28.0 1.0 CE1 H:PHI5 4.8 27.1 1.0 CD1 G:MLE13 4.9 22.1 1.0 CB G:LEU3 4.9 23.4 1.0 CZ H:PHI5 4.9 26.2 1.0 CG D:PHI5 4.9 23.3 1.0 CG1 H:VAL11 4.9 33.7 1.0 HE2 H:PHI5 5.0 34.3 1.0

Iodine binding site 5 out of 12 in the Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69).


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69). within 5.0Å range: probe atom residue distance (Å) B Occ E:I5 b:51.7 occ:1.00 I E:PHI5 0.0 51.7 1.0 CZ E:PHI5 2.1 37.2 1.0 CE1 E:PHI5 3.0 38.3 1.0 HE1 E:PHI5 3.1 45.9 1.0 CE2 E:PHI5 3.1 34.0 1.0 HE2 E:PHI5 3.1 40.8 1.0 HD13 F:LEU3 3.3 29.3 1.0 HD21 F:MLE13 3.5 37.1 1.0 HD23 F:MLE13 3.6 37.1 1.0 HD23 B:MLE13 3.7 42.7 1.0 HD11 E:LEU3 3.7 51.3 1.0 HD23 A:LEU3 3.8 59.4 1.0 HD22 B:MLE13 3.8 42.7 1.0 CD2 F:MLE13 3.9 30.9 1.0 HD22 A:LEU3 4.0 59.4 1.0 HD21 A:LEU3 4.0 59.4 1.0 HD22 F:MLE13 4.0 37.1 1.0 CD2 A:LEU3 4.1 49.5 1.0 HB3 E:LEU3 4.2 32.3 1.0 CD2 B:MLE13 4.2 35.6 1.0 CD1 F:LEU3 4.2 24.4 1.0 HD22 F:LEU3 4.2 31.5 1.0 CD1 E:PHI5 4.3 29.4 1.0 HD11 F:LEU3 4.3 29.3 1.0 I B:PHI5 4.4 30.6 1.0 CD2 E:PHI5 4.4 40.0 1.0 HB2 B:MLE13 4.4 28.9 1.0 HB3 B:MLE13 4.5 28.9 1.0 CD1 E:LEU3 4.6 42.8 1.0 HD21 E:LEU3 4.7 44.0 1.0 HD12 F:LEU3 4.7 29.3 1.0 HG21 G:VAL11 4.8 52.6 1.0 HB2 E:LEU3 4.8 32.3 1.0 HD13 E:LEU3 4.8 51.3 1.0 I A:PHI5 4.8 37.0 1.0 HD21 B:MLE13 4.8 42.7 1.0 HB3 F:LEU3 4.8 28.6 1.0 HN2 B:MLE13 4.8 39.3 1.0 CG E:PHI5 4.9 23.9 1.0 CB B:MLE13 4.9 24.0 1.0 CB E:LEU3 4.9 26.9 1.0 CD2 F:LEU3 5.0 26.3 1.0

Iodine binding site 6 out of 12 in the Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69).


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69). within 5.0Å range: probe atom residue distance (Å) B Occ F:I5 b:28.3 occ:1.00 I F:PHI5 0.0 28.3 1.0 CZ F:PHI5 2.1 24.3 1.0 CE1 F:PHI5 3.1 26.7 1.0 CE2 F:PHI5 3.1 26.1 1.0 HE1 F:PHI5 3.1 32.0 1.0 HE2 F:PHI5 3.1 31.3 1.0 HD21 B:MLE13 3.6 42.7 1.0 HD22 F:MLE13 3.7 37.1 1.0 HE2 B:PHI5 3.8 35.0 1.0 HD23 B:MLE13 3.8 42.7 1.0 HB2 C:PHI5 3.9 25.5 1.0 CD2 C:PHI5 3.9 21.1 1.0 CG C:PHI5 3.9 24.6 1.0 HG11 C:VAL11 4.0 47.2 1.0 HD2 C:PHI5 4.0 25.3 1.0 HD13 B:LEU3 4.0 31.1 1.0 HB3 C:PHI5 4.0 25.5 1.0 CB C:PHI5 4.2 21.3 1.0 I B:PHI5 4.2 30.6 1.0 CD2 B:MLE13 4.2 35.6 1.0 I A:PHI5 4.2 37.0 1.0 HD12 F:MLE13 4.3 34.4 1.0 CD1 F:PHI5 4.3 23.9 1.0 CE2 C:PHI5 4.4 20.4 1.0 CD2 F:PHI5 4.4 21.3 1.0 CD1 C:PHI5 4.4 25.5 1.0 HB3 B:LEU3 4.4 25.5 1.0 HD11 B:MLE13 4.5 27.4 1.0 CE2 B:PHI5 4.5 29.2 1.0 HD12 B:MLE13 4.5 27.4 1.0 HD12 B:LEU3 4.5 31.1 1.0 HB2 B:LEU3 4.6 25.5 1.0 CD2 F:MLE13 4.7 30.9 1.0 CD1 B:LEU3 4.7 25.9 1.0 HB3 F:MLE13 4.7 29.8 1.0 CZ B:PHI5 4.8 24.7 1.0 HD22 B:MLE13 4.8 42.7 1.0 HE2 C:PHI5 4.8 24.4 1.0 HD1 C:PHI5 4.8 30.6 1.0 CG1 C:VAL11 4.9 39.4 1.0 CZ C:PHI5 4.9 22.9 1.0 HD23 F:MLE13 4.9 37.1 1.0 CE1 C:PHI5 4.9 22.4 1.0 CG F:PHI5 4.9 21.8 1.0 CD1 B:MLE13 4.9 22.8 1.0 CB B:LEU3 5.0 21.3 1.0 HG13 C:VAL11 5.0 47.2 1.0

Iodine binding site 7 out of 12 in the Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69).


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69). within 5.0Å range: probe atom residue distance (Å) B Occ G:I5 b:27.9 occ:1.00 I G:PHI5 0.0 27.9 1.0 CZ G:PHI5 2.1 28.0 1.0 CE1 G:PHI5 3.1 24.4 1.0 CE2 G:PHI5 3.1 26.0 1.0 HE2 G:PHI5 3.1 31.2 1.0 HE1 G:PHI5 3.2 29.2 1.0 HD13 D:MLE13 3.4 40.4 1.0 HE2 D:PHI5 3.7 28.9 1.0 HB2 B:PHI5 3.8 30.8 1.0 CG B:PHI5 3.9 23.2 1.0 HD12 G:MLE13 3.9 26.5 1.0 CD2 B:PHI5 3.9 27.2 1.0 HB3 B:PHI5 4.0 30.8 1.0 HG11 B:VAL11 4.0 50.1 1.0 HD2 B:PHI5 4.1 32.6 1.0 CB B:PHI5 4.1 25.7 1.0 HD11 D:LEU3 4.2 25.0 1.0 HD23 G:MLE13 4.2 34.2 1.0 I D:PHI5 4.2 29.2 1.0 CD1 D:MLE13 4.3 33.7 1.0 I J:PHI5 4.3 34.6 1.0 CD1 B:PHI5 4.4 22.8 1.0 CE2 D:PHI5 4.4 24.1 1.0 CD1 G:PHI5 4.4 27.0 1.0 CD2 G:PHI5 4.4 23.5 1.0 HD12 D:MLE13 4.4 40.4 1.0 HD21 D:MLE13 4.4 37.3 1.0 HG D:MLE13 4.4 46.4 1.0 CE2 B:PHI5 4.4 29.2 1.0 HB3 D:LEU3 4.4 27.0 1.0 HB2 D:LEU3 4.5 27.0 1.0 HB3 G:MLE13 4.6 29.0 1.0 HD13 D:LEU3 4.7 25.0 1.0 CZ D:PHI5 4.7 22.1 1.0 HD1 B:PHI5 4.7 27.4 1.0 CE1 B:PHI5 4.8 27.5 1.0 CG1 B:VAL11 4.9 41.7 1.0 CG D:MLE13 4.9 38.6 1.0 CD1 D:LEU3 4.9 20.9 1.0 CD1 G:MLE13 4.9 22.1 1.0 CZ B:PHI5 4.9 24.7 1.0 HE2 B:PHI5 4.9 35.0 1.0 CG G:PHI5 4.9 23.4 1.0 CB D:LEU3 4.9 22.5 1.0 HG13 B:VAL11 5.0 50.1 1.0

Iodine binding site 8 out of 12 in the Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69).


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69). within 5.0Å range: probe atom residue distance (Å) B Occ H:I5 b:28.6 occ:1.00 I H:PHI5 0.0 28.6 1.0 CZ H:PHI5 2.1 26.2 1.0 CE1 H:PHI5 3.1 27.1 1.0 CE2 H:PHI5 3.1 28.6 1.0 HE1 H:PHI5 3.1 32.6 1.0 HE2 H:PHI5 3.2 34.3 1.0 HD21 C:MLE13 3.6 40.3 1.0 HD23 H:MLE13 3.7 31.0 1.0 HE2 C:PHI5 3.7 24.4 1.0 HB2 D:PHI5 3.8 25.0 1.0 CG D:PHI5 3.9 23.3 1.0 CD2 D:PHI5 3.9 26.8 1.0 HD23 C:MLE13 3.9 40.3 1.0 HB3 D:PHI5 3.9 25.0 1.0 HD2 D:PHI5 4.0 32.1 1.0 CB D:PHI5 4.1 20.9 1.0 HD11 H:MLE13 4.1 27.3 1.0 I C:PHI5 4.2 29.1 1.0 HD11 C:MLE13 4.2 32.7 1.0 CD2 C:MLE13 4.2 33.6 1.0 HD12 C:LEU3 4.3 32.5 1.0 HB3 H:MLE13 4.3 29.7 1.0 HD12 C:MLE13 4.3 32.7 1.0 CD1 H:PHI5 4.3 23.0 1.0 CE2 C:PHI5 4.4 20.4 1.0 HB2 C:LEU3 4.4 28.2 1.0 CD2 H:PHI5 4.4 25.1 1.0 HB3 C:LEU3 4.4 28.2 1.0 CD1 D:PHI5 4.4 23.6 1.0 CE2 D:PHI5 4.4 24.1 1.0 I L:PHI5 4.6 35.0 1.0 HD11 C:LEU3 4.6 32.5 1.0 CZ C:PHI5 4.7 22.9 1.0 CD2 H:MLE13 4.7 25.8 1.0 CD1 C:MLE13 4.7 27.2 1.0 HG21 D:VAL11 4.7 44.9 1.0 HD1 D:PHI5 4.8 28.3 1.0 CB C:LEU3 4.9 23.5 1.0 HE2 D:PHI5 4.9 28.9 1.0 HD22 C:MLE13 4.9 40.3 1.0 CD1 C:LEU3 4.9 27.1 1.0 CG H:PHI5 4.9 21.4 1.0 CE1 D:PHI5 4.9 26.7 1.0 CZ D:PHI5 4.9 22.1 1.0 HG13 D:VAL11 5.0 44.0 1.0 CD1 H:MLE13 5.0 22.8 1.0

Iodine binding site 9 out of 12 in the Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69).


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69). within 5.0Å range: probe atom residue distance (Å) B Occ I:I5 b:45.5 occ:1.00 I I:PHI5 0.0 45.5 1.0 CZ I:PHI5 2.1 34.0 1.0 CE1 I:PHI5 3.0 43.0 1.0 HE1 I:PHI5 3.0 51.6 1.0 CE2 I:PHI5 3.1 33.3 1.0 HE2 I:PHI5 3.2 40.0 1.0 HD12 G:LEU3 3.3 45.1 1.0 HD12 D:MLE13 3.3 40.4 1.0 HD12 I:LEU3 3.8 47.3 1.0 HD21 G:MLE13 3.8 34.2 1.0 HG21 H:VAL11 3.9 53.9 1.0 HB3 D:MLE13 3.9 31.8 1.0 HD23 G:MLE13 4.0 34.2 1.0 HD22 G:MLE13 4.1 34.2 1.0 HB3 I:LEU3 4.1 36.3 1.0 CD1 G:LEU3 4.2 37.5 1.0 CD2 G:MLE13 4.2 28.5 1.0 HB2 D:MLE13 4.2 31.8 1.0 CD1 D:MLE13 4.3 33.7 1.0 HB2 I:LEU3 4.3 36.3 1.0 HD11 G:LEU3 4.3 45.1 1.0 CD1 I:PHI5 4.3 30.3 1.0 I D:PHI5 4.3 29.2 1.0 HN1 D:MLE13 4.4 39.5 1.0 CD2 I:PHI5 4.4 30.7 1.0 CB D:MLE13 4.5 26.5 1.0 HG D:MLE13 4.5 46.4 1.0 HD13 G:LEU3 4.6 45.1 1.0 HD23 G:LEU3 4.6 40.0 1.0 CB I:LEU3 4.6 30.2 1.0 CD1 I:LEU3 4.7 39.4 1.0 CG D:MLE13 4.7 38.6 1.0 HD13 D:MLE13 4.7 40.4 1.0 CG2 H:VAL11 4.7 44.9 1.0 HD11 I:LEU3 4.7 47.3 1.0 HG J:LEU3 4.8 48.4 1.0 HG22 H:VAL11 4.8 53.9 1.0 HD11 D:MLE13 4.8 40.4 1.0 I J:PHI5 4.8 34.6 1.0 CG I:PHI5 4.9 30.2 1.0 HG11 H:VAL11 4.9 40.5 1.0 HD21 I:LEU3 5.0 51.4 1.0

Iodine binding site 10 out of 12 in the Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69).


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Heterogeneous Dodecamer Formed From Macrocycles Containing A Sequence From Beta-2-Microglobulin(63-69). within 5.0Å range: probe atom residue distance (Å) B Occ J:I5 b:34.6 occ:1.00 I J:PHI5 0.0 34.6 1.0 CZ J:PHI5 2.1 28.9 1.0 CE1 J:PHI5 3.0 27.3 1.0 CE2 J:PHI5 3.1 35.7 1.0 HE1 J:PHI5 3.1 32.7 1.0 HE2 J:PHI5 3.1 42.8 1.0 HD23 G:MLE13 3.3 34.2 1.0 HD11 D:LEU3 3.3 25.0 1.0 HD11 J:LEU3 3.5 47.4 1.0 HG21 B:VAL11 3.8 67.2 1.0 HD12 I:LEU3 3.8 47.3 1.0 HB3 G:MLE13 3.9 29.0 1.0 HB2 G:MLE13 3.9 29.0 1.0 HD22 G:MLE13 4.0 34.2 1.0 HD12 D:MLE13 4.0 40.4 1.0 HG J:LEU3 4.1 48.4 1.0 CD2 G:MLE13 4.1 28.5 1.0 HD13 D:MLE13 4.1 40.4 1.0 HG22 B:VAL11 4.1 67.2 1.0 HD13 J:LEU3 4.2 47.4 1.0 HN2 G:MLE13 4.2 39.5 1.0 CD1 D:LEU3 4.2 20.9 1.0 CD1 J:LEU3 4.2 39.5 1.0 HD13 I:LEU3 4.2 47.3 1.0 HD12 D:LEU3 4.2 25.0 1.0 CD1 J:PHI5 4.3 31.2 1.0 I G:PHI5 4.3 27.9 1.0 CD2 J:PHI5 4.4 28.7 1.0 CB G:MLE13 4.4 24.2 1.0 CD1 I:LEU3 4.4 39.4 1.0 CG2 B:VAL11 4.4 56.0 1.0 CD1 D:MLE13 4.4 33.7 1.0 HG11 B:VAL11 4.5 50.1 1.0 HD22 D:LEU3 4.6 32.2 1.0 CG J:LEU3 4.6 40.3 1.0 HD11 D:MLE13 4.6 40.4 1.0 HE1 G:PHI5 4.6 29.2 1.0 HB3 J:LEU3 4.6 37.5 1.0 HD13 D:LEU3 4.7 25.0 1.0 HD11 I:LEU3 4.7 47.3 1.0 HD21 G:MLE13 4.8 34.2 1.0 HG13 B:VAL11 4.8 50.1 1.0 I I:PHI5 4.8 45.5 1.0 CG J:PHI5 4.9 28.1 1.0 CG G:MLE13 4.9 25.3 1.0

R.K.Spencer, A.G.Kreutzer, P.J.Salveson, H.Li, J.S.Nowick. X-Ray Crystallographic Structures of Oligomers of Peptides Derived From Beta 2-Microglobulin. J.Am.Chem.Soc. 2015.
ISSN: ESSN 1520-5126
PubMed: 25915729
DOI: 10.1021/JACS.5B01673