Iodine in PDB 3f87: An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal

The structure of An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal, PDB code: 3f87 was solved by M.W.Giuliano, W.S.Horne, S.H.Gellman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.40 / 2.40
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.313, 71.313, 97.440, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 29.6

The binding sites of Iodine atom in the An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal (pdb code 3f87). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 9 binding sites of Iodine where determined in the An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal, PDB code: 3f87:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Iodine binding site 1 out of 9 in the An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal within 5.0Å range: probe atom residue distance (Å) B Occ A:I34 b:43.2 occ:0.33 H2E1 A:BIL5 2.8 23.2 0.0 H1E1 A:BIL5 3.0 23.2 0.0 HD3 A:LYS8 3.3 24.7 1.0 CE1 A:BIL5 3.3 22.7 1.0 HE2 A:LYS8 3.6 26.2 1.0 HG2 A:LYS8 3.7 22.6 1.0 H3E1 A:BIL5 3.7 23.2 0.0 HB2 A:LYS8 3.9 20.4 1.0 CD A:LYS8 4.0 24.8 1.0 O A:HOH50 4.2 22.3 1.0 CG A:LYS8 4.2 22.6 1.0 HB3 A:GLN4 4.3 28.4 1.0 CE A:LYS8 4.3 26.5 1.0 CB A:LYS8 4.6 20.2 1.0 CD1 A:BIL5 4.7 22.6 1.0 HZ3 A:LYS8 4.7 26.9 0.0 H1 A:ACE0 4.8 33.3 0.0 O A:GLN4 4.8 25.4 1.0 H2D1 A:BIL5 4.8 22.7 1.0 HD2 A:LYS8 4.9 24.7 1.0 H1D1 A:BIL5 5.0 22.7 1.0 HE3 A:LYS8 5.0 26.2 1.0

Iodine binding site 2 out of 9 in the An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal within 5.0Å range: probe atom residue distance (Å) B Occ A:I35 b:23.6 occ:0.50 HZ3 A:LYS15 2.8 22.1 0.0 HD3 A:LYS15 2.9 17.4 1.0 HE2 A:LYS15 3.5 19.3 1.0 I A:IOD36 3.6 43.6 0.5 NZ A:LYS15 3.7 21.9 1.0 CD A:LYS15 3.7 18.0 1.0 CE A:LYS15 3.8 18.8 1.0 HZ2 A:LYS15 4.2 22.1 0.0 HD2 A:LYS15 4.2 17.4 1.0 HZ1 A:LYS15 4.3 22.1 0.0 HG2 A:LYS15 4.6 14.9 1.0 HB3 A:LYS15 4.7 12.8 1.0 CG A:LYS15 4.7 14.5 1.0 HE3 A:LYS15 4.8 19.3 1.0 H1E1 A:BIL19 4.8 21.2 0.0

Iodine binding site 3 out of 9 in the An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal within 5.0Å range: probe atom residue distance (Å) B Occ A:I36 b:43.6 occ:0.50 HD2 A:HIS18 2.6 15.8 0.5 HG2 A:LYS15 3.1 14.9 1.0 H1E1 A:BIL19 3.1 21.2 0.0 CD2 A:HIS18 3.4 15.9 0.5 HD3 A:LYS15 3.5 17.4 1.0 H1D1 A:BIL19 3.6 20.6 1.0 HB3 A:LYS15 3.6 12.8 1.0 I A:IOD35 3.6 23.6 0.5 CG A:LYS15 3.8 14.5 1.0 HE2 A:LYS15 3.9 19.3 1.0 HB3 A:HIS18 4.0 16.6 0.5 CE1 A:BIL19 4.0 21.2 1.0 CD A:LYS15 4.1 18.0 1.0 CB A:LYS15 4.2 12.6 1.0 HA A:LYS15 4.2 12.5 1.0 CD1 A:BIL19 4.3 20.8 1.0 NE2 A:HIS18 4.3 15.0 0.5 HB2 A:HIS18 4.3 16.8 0.5 CG A:HIS18 4.3 16.4 0.5 HE2 A:HIS18 4.3 15.3 0.0 H2E1 A:BIL19 4.3 21.2 0.0 CE A:LYS15 4.5 18.8 1.0 HB3 A:HIS18 4.6 16.8 0.5 CB A:HIS18 4.6 16.6 0.5 H2D1 A:BIL19 4.6 20.6 1.0 HG3 A:LYS15 4.7 14.9 1.0 CA A:LYS15 4.7 12.6 1.0 O A:HOH69 4.8 41.2 1.0 H3E1 A:BIL19 4.9 21.2 0.0 CB A:HIS18 4.9 16.8 0.5 O A:LYS15 4.9 10.9 1.0 HB2 A:HIS18 4.9 16.6 0.5 HD2 A:LYS15 5.0 17.4 1.0 HB2 A:LYS15 5.0 12.8 1.0

Iodine binding site 4 out of 9 in the An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal within 5.0Å range: probe atom residue distance (Å) B Occ A:I37 b:29.2 occ:0.33 HG2 A:HMR33 4.0 36.0 1.0 HDA B:B3M2 4.0 35.6 1.0 HD3 A:HMR33 4.2 36.9 1.0 CD B:B3M2 4.9 35.2 1.0 HD B:B3M2 4.9 35.6 1.0 CG A:HMR33 5.0 36.0 1.0

Iodine binding site 5 out of 9 in the An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal within 5.0Å range: probe atom residue distance (Å) B Occ A:I38 b:40.8 occ:0.25 HD1 A:TYR17 3.6 27.0 1.0 O A:HOH44 3.6 24.2 1.0 HD12 A:LEU13 3.7 15.2 0.0 OE1 B:GLU20 3.7 16.5 1.0 HG2 B:GLU20 3.8 13.9 1.0 CD B:GLU20 3.9 14.4 1.0 HB2 A:TYR17 3.9 17.4 1.0 HB3 B:GLU20 4.1 12.9 1.0 HG A:LEU13 4.2 15.9 1.0 CD1 A:TYR17 4.2 27.8 1.0 HD13 A:LEU13 4.2 15.2 0.0 HZ1 D:LYS28 4.2 22.4 0.0 CG B:GLU20 4.3 14.1 1.0 OE2 B:GLU20 4.3 16.4 1.0 CD1 A:LEU13 4.4 15.0 1.0 HE3 D:LYS28 4.4 21.1 1.0 CB A:TYR17 4.7 17.5 1.0 CB B:GLU20 4.7 12.9 1.0 CG A:TYR17 4.8 22.0 1.0 CG A:LEU13 4.8 16.1 1.0 HE1 A:TYR17 4.8 30.0 1.0 CE1 A:TYR17 4.9 30.3 1.0 O A:LEU13 4.9 13.4 1.0 O B:HOH42 4.9 30.9 1.0 HZ2 D:LYS28 4.9 22.4 0.0 NZ D:LYS28 4.9 22.3 1.0 OE1 A:GLU20 5.0 19.6 1.0

Iodine binding site 6 out of 9 in the An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal within 5.0Å range: probe atom residue distance (Å) B Occ B:I34 b:71.5 occ:0.25 O D:HOH37 3.0 15.7 1.0 HD2 D:TYR17 3.6 11.0 1.0 O B:HOH55 3.9 27.7 1.0 HG D:SER14 4.0 16.3 0.0 OG D:SER14 4.0 16.0 1.0 HE2 D:TYR17 4.1 11.8 1.0 HG2 B:LYS15 4.2 13.0 1.0 CD2 D:TYR17 4.4 10.7 1.0 HB2 B:HIS18 4.4 11.3 1.0 HB2 B:SER14 4.4 12.6 1.0 CE2 D:TYR17 4.6 11.7 1.0 HE2 B:LYS15 4.8 17.4 1.0 HG3 B:LYS15 4.8 13.0 1.0 HA B:LYS15 4.8 11.7 1.0 HD2 B:HIS18 4.8 15.9 1.0 HG B:SER14 4.9 14.6 0.0 HE3 B:LYS15 4.9 17.4 1.0 CG B:LYS15 5.0 12.3 1.0 CD2 B:HIS18 5.0 16.3 1.0 HA D:SER14 5.0 11.2 1.0 CG B:HIS18 5.0 13.8 1.0 CB B:HIS18 5.0 11.2 1.0 HB3 B:HIS18 5.0 11.3 1.0

Iodine binding site 7 out of 9 in the An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal within 5.0Å range: probe atom residue distance (Å) B Occ B:I35 b:36.7 occ:0.50 HG2 B:HMR33 2.6 32.1 1.0 HD A:B3M2 3.3 37.5 1.0 CG B:HMR33 3.7 32.1 1.0 HB2 B:HMR33 3.8 31.1 1.0 HD3 B:HMR33 4.0 33.8 1.0 HC2 B:HMR33 4.1 31.5 1.0 CD A:B3M2 4.3 37.6 1.0 HG3 B:HMR33 4.3 32.1 1.0 HG A:B3M2 4.3 34.8 1.0 CB B:HMR33 4.3 30.7 1.0 CD B:HMR33 4.3 33.6 1.0 HGA A:B3M2 4.4 34.8 1.0 CG A:B3M2 4.6 34.3 1.0 HD2 B:HMR33 4.6 33.8 1.0 SE A:B3M2 4.8 40.7 1.0 CH2 B:HMR33 4.9 31.4 1.0 HA B:HMR33 4.9 30.8 1.0

Iodine binding site 8 out of 9 in the An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal within 5.0Å range: probe atom residue distance (Å) B Occ C:I34 b:24.0 occ:0.50 HE2 C:LYS15 3.0 22.3 1.0 HD3 C:LYS15 3.0 20.1 1.0 HZ3 C:LYS15 3.1 24.9 0.0 CE C:LYS15 3.5 22.0 1.0 CD C:LYS15 3.7 20.6 1.0 NZ C:LYS15 3.7 24.8 1.0 I C:IOD35 3.7 41.1 0.5 HZ2 C:LYS15 4.0 24.9 0.0 HD2 C:LYS15 4.2 20.1 1.0 HE3 C:LYS15 4.4 22.3 1.0 HZ1 C:LYS15 4.5 24.9 0.0 HG2 C:LYS15 4.8 17.0 1.0 CG C:LYS15 4.9 17.0 1.0 H1E1 C:BIL19 4.9 19.0 0.0

Iodine binding site 9 out of 9 in the An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of An Alpha/Beta-Peptide Helix Bundle with A Pure Beta-Amino Acid Core and A Distinctive Quarternary Structure: GCN4PLI Derivative with Beta Residues at A and D Heptad Positions - Higher Symmetry Crystal within 5.0Å range: probe atom residue distance (Å) B Occ C:I35 b:41.1 occ:0.50 HD2 C:HIS18 2.8 26.4 1.0 H1E1 C:BIL19 2.8 19.0 0.0 HG2 C:LYS15 3.2 17.0 1.0 HD3 C:LYS15 3.3 20.1 1.0 CD2 C:HIS18 3.6 27.2 1.0 H1D1 C:BIL19 3.7 17.8 1.0 CE1 C:BIL19 3.7 18.4 1.0 HE2 C:LYS15 3.7 22.3 1.0 I C:IOD34 3.7 24.0 0.5 H2E1 C:BIL19 3.9 19.0 0.0 CG C:LYS15 3.9 17.0 1.0 CD C:LYS15 4.0 20.6 1.0 HB3 C:LYS15 4.0 13.7 1.0 CD1 C:BIL19 4.2 18.1 1.0 HA C:LYS15 4.3 13.1 1.0 CE C:LYS15 4.3 22.0 1.0 HE2 C:HIS18 4.4 28.6 0.0 HB3 C:HIS18 4.4 18.2 1.0 CB C:LYS15 4.4 13.6 1.0 NE2 C:HIS18 4.5 28.1 1.0 H2D1 C:BIL19 4.5 17.8 1.0 H3E1 C:BIL19 4.5 19.0 0.0 CG C:HIS18 4.6 22.8 1.0 HG3 C:LYS15 4.7 17.0 1.0 HE3 C:LYS15 4.8 22.3 1.0 HD2 C:LYS15 4.9 20.1 1.0 CA C:LYS15 4.9 13.1 1.0

M.W.Giuliano, W.S.Horne, S.H.Gellman. An Alpha/Beta-Peptide Helix Bundle with A Pure BETA3-Amino Acid Core and A Distinctive Quaternary Structure. J.Am.Chem.Soc. V. 131 9860 2009.
ISSN: ISSN 0002-7863
PubMed: 19580264
DOI: 10.1021/JA8099294