Iodine in PDB 6un0: Crystal Structure of Photoactive Yellow Protein (Pyp); F96(4-if) Construct with 3-Br-P-Coumaric Acid Chromophore

The structure of Crystal Structure of Photoactive Yellow Protein (Pyp); F96(4-if) Construct with 3-Br-P-Coumaric Acid Chromophore, PDB code: 6un0 was solved by C.-Y.Lin, M.G.Romei, S.G.Boxer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.36 / 0.85
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	65.891, 65.891, 40.685, 90.00, 90.00, 120.00
R / Rfree (%)	12.4 / 13.3

The structure of Crystal Structure of Photoactive Yellow Protein (Pyp); F96(4-if) Construct with 3-Br-P-Coumaric Acid Chromophore also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Iodine atom in the Crystal Structure of Photoactive Yellow Protein (Pyp); F96(4-if) Construct with 3-Br-P-Coumaric Acid Chromophore (pdb code 6un0). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Crystal Structure of Photoactive Yellow Protein (Pyp); F96(4-if) Construct with 3-Br-P-Coumaric Acid Chromophore, PDB code: 6un0:

Iodine binding site 1 out of 1 in the Crystal Structure of Photoactive Yellow Protein (Pyp); F96(4-if) Construct with 3-Br-P-Coumaric Acid Chromophore


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 Photoactive Yellow Protein (Pyp); F96(4-if) Construct with 3-Br-P-Coumaric Acid Chromophore within 5.0Å range: probe atom residue distance (Å) B Occ A:I96 b:4.9 occ:1.00 I A:PHI96 0.0 4.9 1.0 CZ A:PHI96 2.1 4.0 1.0 CE1 A:PHI96 3.0 4.5 1.0 CE2 A:PHI96 3.0 4.5 1.0 HE1 A:PHI96 3.1 4.5 1.0 HE2 A:PHI96 3.1 4.5 1.0 HG21 A:VAL122 3.2 4.7 1.0 HZ A:PHE75 3.2 5.8 1.0 HE2 A:PHE75 3.3 5.2 1.0 HG22 A:VAL122 3.4 4.7 1.0 HZ A:PHE62 3.4 7.6 1.0 H1 A:QBV201 3.5 5.3 1.0 HG11 A:VAL120 3.6 6.0 1.0 HG22 A:VAL107 3.6 5.6 1.0 HG12 A:VAL120 3.6 6.0 1.0 CG2 A:VAL122 3.7 4.7 1.0 CZ A:PHE75 3.8 5.8 1.0 CE2 A:PHE75 3.9 5.2 1.0 HG11 A:VAL122 3.9 5.0 1.0 HG21 A:VAL107 3.9 5.6 1.0 HG21 A:VAL105 4.0 4.9 1.0 HG13 A:VAL107 4.0 5.7 1.0 HG13 A:VAL122 4.0 5.0 1.0 CG1 A:VAL120 4.0 6.0 1.0 HG11 A:VAL107 4.1 5.7 1.0 HD12 A:ILE31 4.2 7.8 1.0 CG2 A:VAL107 4.2 5.6 1.0 CZ A:PHE62 4.2 7.6 1.0 HD11 A:ILE31 4.3 7.8 1.0 C5' A:QBV201 4.3 5.3 1.0 OE2 A:GLU46 4.3 5.1 1.0 CD1 A:PHI96 4.3 4.6 1.0 CG1 A:VAL122 4.3 5.0 1.0 H6' A:QBV201 4.3 5.5 1.0 CD2 A:PHI96 4.3 4.5 1.0 HG13 A:VAL120 4.4 6.0 1.0 HG23 A:VAL122 4.4 4.7 1.0 HE2 A:PHE62 4.4 7.5 1.0 CG1 A:VAL107 4.5 5.7 1.0 HG21 A:THR70 4.6 4.5 1.0 CD1 A:ILE31 4.7 7.8 1.0 CB A:VAL122 4.7 4.2 1.0 C6' A:QBV201 4.7 5.5 1.0 CE2 A:PHE62 4.8 7.5 1.0 CG2 A:VAL105 4.8 4.9 1.0 HG23 A:VAL105 4.8 4.9 1.0 CG A:PHI96 4.9 4.2 1.0 HG23 A:VAL107 5.0 5.6 1.0 CB A:VAL107 5.0 4.6 1.0

M.G.Romei, C.Y.Lin, S.G.Boxer. Structural and Spectroscopic Characterization of Photoactive Yellow Protein and Photoswitchable Fluorescent Protein Constructs Containing Heavy Atoms. J Photochem Photobiol A Chem V. 401 12738 2020.
ISSN: ISSN 1010-6030
PubMed: 32753830
DOI: 10.1016/J.JPHOTOCHEM.2020.112738