Fluorine in PDB 7ylk: Myoglobin Containing Ir Complex

The structure of Myoglobin Containing Ir Complex, PDB code: 7ylk was solved by J.H.Lee, W.J.Song, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.58 / 1.63
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	33.402, 57.882, 76.09, 90, 90, 90
R / Rfree (%)	19.2 / 23.3

The structure of Myoglobin Containing Ir Complex also contains other interesting chemical elements:

Iridium

(Ir)

2 atoms

The binding sites of Fluorine atom in the Myoglobin Containing Ir Complex (pdb code 7ylk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Myoglobin Containing Ir Complex, PDB code: 7ylk:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the Myoglobin Containing Ir Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Myoglobin Containing Ir Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:25.9 occ:0.50 F01 A:KKC201 0.0 25.9 0.5 C14 A:KKC201 1.3 27.2 0.5 F03 A:IRQ202 2.1 30.8 0.5 C15 A:KKC201 2.3 29.5 0.5 C13 A:KKC201 2.4 26.0 0.5 C19 A:IRQ202 2.9 29.2 0.5 C09 A:KKC201 2.9 26.9 0.5 C08 A:KKC201 3.0 29.4 0.5 C20 A:IRQ202 3.1 30.0 0.5 O02 A:IRQ202 3.1 32.2 0.5 O02 A:KKC201 3.3 31.1 0.5 C17 A:KKC201 3.6 28.3 0.5 O A:ALA64 3.6 21.2 1.0 C12 A:BP568 3.6 21.7 1.0 C19 A:KKC201 3.7 26.2 0.5 C18 A:KKC201 4.1 28.8 0.5 CD2 A:LEU29 4.1 21.1 1.0 C A:ALA64 4.1 21.3 1.0 C18 A:IRQ202 4.1 28.0 0.5 CB A:ALA64 4.2 20.0 1.0 C9 A:BP568 4.2 20.4 1.0 C10 A:KKC201 4.3 32.5 0.5 N38 A:KKC201 4.3 27.4 0.5 C8 A:BP568 4.3 23.0 1.0 C37 A:IRQ202 4.4 27.8 0.5 C21 A:IRQ202 4.4 29.4 0.5 CD1 A:LEU29 4.4 18.3 1.0 CE2 A:PHE43 4.5 29.0 1.0 C22 A:IRQ202 4.6 29.5 0.5 F02 A:KKC201 4.6 27.8 0.5 C02 A:KKC201 4.7 28.4 0.5 CA A:ALA64 4.7 21.2 1.0 C23 A:IRQ202 4.7 30.4 0.5 C13 A:BP568 4.8 23.6 1.0 N A:GLY65 4.8 19.0 1.0 CG A:LEU29 4.8 17.8 1.0 N A:BP568 4.9 21.0 1.0 N05 A:IRQ202 5.0 25.7 0.5 C36 A:IRQ202 5.0 31.6 0.5

Fluorine binding site 2 out of 8 in the Myoglobin Containing Ir Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Myoglobin Containing Ir Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:27.8 occ:0.50 F02 A:KKC201 0.0 27.8 0.5 C18 A:IRQ202 0.7 28.0 0.5 C17 A:KKC201 1.4 28.3 0.5 C17 A:IRQ202 1.4 29.6 0.5 C19 A:IRQ202 1.8 29.2 0.5 F04 A:IRQ202 2.2 29.0 0.5 C15 A:KKC201 2.3 29.5 0.5 C18 A:KKC201 2.4 28.8 0.5 C16 A:IRQ202 2.5 27.2 0.5 F03 A:IRQ202 2.7 30.8 0.5 C20 A:IRQ202 2.8 30.0 0.5 C21 A:IRQ202 3.1 29.4 0.5 C14 A:KKC201 3.6 27.2 0.5 C19 A:KKC201 3.7 26.2 0.5 CD1 A:ILE107 3.7 24.1 1.0 C15 A:IRQ202 3.8 30.6 0.5 C13 A:KKC201 4.1 26.0 0.5 CZ A:PHE43 4.2 26.8 1.0 CD2 A:LEU104 4.2 28.3 1.0 CG2 A:ILE107 4.3 23.7 1.0 C14 A:IRQ202 4.4 30.8 0.5 CB A:ILE107 4.4 19.5 1.0 C7 A:BP568 4.5 23.5 1.0 CE2 A:PHE43 4.6 29.0 1.0 F01 A:KKC201 4.6 25.9 0.5 CG1 A:ILE107 4.7 20.7 1.0 C8 A:BP568 4.7 23.0 1.0 N04 A:IRQ202 4.9 27.0 0.5 C6 A:BP568 5.0 21.1 1.0

Fluorine binding site 3 out of 8 in the Myoglobin Containing Ir Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Myoglobin Containing Ir Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:32.2 occ:0.50 F03 A:KKC201 0.0 32.2 0.5 C29 A:IRQ202 0.8 30.0 0.5 C30 A:IRQ202 1.0 31.2 0.5 C34 A:KKC201 1.4 29.9 0.5 F01 A:IRQ202 1.6 34.4 0.5 C28 A:IRQ202 2.2 30.1 0.5 C31 A:IRQ202 2.3 28.1 0.5 C35 A:KKC201 2.3 27.9 0.5 C33 A:KKC201 2.4 27.0 0.5 C16 A:KKC201 2.8 26.5 0.5 C05 A:KKC201 2.9 29.1 0.5 C27 A:IRQ202 3.0 28.1 0.5 C32 A:IRQ202 3.1 28.2 0.5 F02 A:IRQ202 3.1 33.7 0.5 C36 A:KKC201 3.5 30.4 0.5 CD1 A:ILE142 3.6 33.0 1.0 C07 A:KKC201 3.7 29.8 0.5 C2 A:BP568 3.7 28.2 1.0 CZ A:PHE138 4.0 31.3 1.0 C06 A:KKC201 4.1 28.0 0.5 C27 A:KKC201 4.2 28.4 0.5 CD2 A:LEU89 4.2 34.0 1.0 CE2 A:PHE138 4.2 32.9 1.0 C1 A:BP568 4.2 28.9 1.0 N37 A:KKC201 4.3 26.7 0.5 C7 A:BP568 4.3 23.5 1.0 C26 A:IRQ202 4.5 30.0 0.5 CG A:LEU89 4.5 35.1 1.0 CD2 A:LEU104 4.5 28.3 1.0 CD1 A:LEU104 4.6 27.9 1.0 F04 A:KKC201 4.6 33.6 0.5 CG1 A:ILE142 4.7 26.5 1.0 C3 A:BP568 4.9 21.2 1.0 CE1 A:PHE138 5.0 33.9 1.0 CD1 A:LEU89 5.0 35.0 1.0

Fluorine binding site 4 out of 8 in the Myoglobin Containing Ir Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Myoglobin Containing Ir Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:33.6 occ:0.50 F04 A:KKC201 0.0 33.6 0.5 C36 A:KKC201 1.3 30.4 0.5 F02 A:IRQ202 1.6 33.7 0.5 C06 A:KKC201 2.3 28.0 0.5 C35 A:KKC201 2.3 27.9 0.5 C25 A:IRQ202 2.4 29.3 0.5 C28 A:IRQ202 2.7 30.1 0.5 CB A:ALA71 2.8 30.8 1.0 C26 A:IRQ202 3.2 30.0 0.5 O2 A:BP568 3.3 23.3 1.0 C27 A:IRQ202 3.3 28.1 0.5 C24 A:IRQ202 3.4 29.3 0.5 C8 A:BP568 3.5 23.0 1.0 C34 A:KKC201 3.5 29.9 0.5 C07 A:KKC201 3.6 29.8 0.5 C13 A:BP568 3.7 23.6 1.0 C14 A:BP568 3.8 22.9 1.0 C29 A:IRQ202 3.9 30.0 0.5 C7 A:BP568 3.9 23.5 1.0 CA A:ALA71 3.9 24.1 1.0 N A:LEU72 3.9 19.1 1.0 C33 A:KKC201 4.1 27.0 0.5 O A:THR67 4.1 22.6 1.0 C A:ALA71 4.1 20.8 1.0 C9 A:BP568 4.2 20.4 1.0 CD2 A:LEU89 4.3 34.0 1.0 N A:ALA71 4.3 25.6 1.0 CD1 A:LEU89 4.4 35.0 1.0 C12 A:BP568 4.5 21.7 1.0 N05 A:IRQ202 4.5 25.7 0.5 N A:BP568 4.6 21.0 1.0 F03 A:KKC201 4.6 32.2 0.5 C23 A:IRQ202 4.7 30.4 0.5 C32 A:IRQ202 4.7 28.2 0.5 C A:THR67 4.7 23.9 1.0 C6 A:BP568 4.8 21.1 1.0 CA A:LEU72 4.9 18.8 1.0 CG A:LEU89 4.9 35.1 1.0 O A:ALA71 5.0 22.3 1.0

Fluorine binding site 5 out of 8 in the Myoglobin Containing Ir Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Myoglobin Containing Ir Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:34.4 occ:0.50 F01 A:IRQ202 0.0 34.4 0.5 C30 A:IRQ202 1.3 31.2 0.5 F03 A:KKC201 1.6 32.2 0.5 C16 A:KKC201 2.2 26.5 0.5 C31 A:IRQ202 2.3 28.1 0.5 C29 A:IRQ202 2.4 30.0 0.5 C34 A:KKC201 2.8 29.9 0.5 C05 A:KKC201 3.0 29.1 0.5 CD1 A:ILE142 3.1 33.0 1.0 C27 A:KKC201 3.2 28.4 0.5 CD1 A:LEU104 3.2 27.9 1.0 C33 A:KKC201 3.2 27.0 0.5 C32 A:IRQ202 3.6 28.2 0.5 C28 A:IRQ202 3.6 30.1 0.5 CD2 A:LEU104 3.8 28.3 1.0 C35 A:KKC201 3.9 27.9 0.5 CG2 A:ILE142 3.9 29.0 1.0 CG1 A:ILE142 4.0 26.5 1.0 C27 A:IRQ202 4.1 28.1 0.5 CG A:LEU104 4.1 23.9 1.0 C2 A:BP568 4.3 28.2 1.0 C1 A:BP568 4.3 28.9 1.0 N37 A:KKC201 4.3 26.7 0.5 C31 A:KKC201 4.4 31.3 0.5 CB A:ILE142 4.5 24.4 1.0 C07 A:KKC201 4.7 29.8 0.5 F02 A:IRQ202 4.7 33.7 0.5 CZ A:PHE138 4.8 31.3 1.0 C32 A:KKC201 4.9 29.1 0.5 N04 A:IRQ202 4.9 27.0 0.5 CE2 A:PHE138 5.0 32.9 1.0 C11 A:IRQ202 5.0 31.0 0.5

Fluorine binding site 6 out of 8 in the Myoglobin Containing Ir Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Myoglobin Containing Ir Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:33.7 occ:0.50 F02 A:IRQ202 0.0 33.7 0.5 C36 A:KKC201 0.9 30.4 0.5 C35 A:KKC201 0.9 27.9 0.5 C28 A:IRQ202 1.4 30.1 0.5 F04 A:KKC201 1.6 33.6 0.5 C34 A:KKC201 2.1 29.9 0.5 C06 A:KKC201 2.1 28.0 0.5 C29 A:IRQ202 2.4 30.0 0.5 C27 A:IRQ202 2.4 28.1 0.5 C25 A:IRQ202 2.8 29.3 0.5 C33 A:KKC201 2.9 27.0 0.5 C07 A:KKC201 2.9 29.8 0.5 C26 A:IRQ202 2.9 30.0 0.5 F03 A:KKC201 3.1 32.2 0.5 CD2 A:LEU89 3.3 34.0 1.0 C30 A:IRQ202 3.6 31.2 0.5 CD1 A:LEU89 3.7 35.0 1.0 C32 A:IRQ202 3.7 28.2 0.5 C7 A:BP568 3.8 23.5 1.0 CB A:ALA71 3.8 30.8 1.0 C8 A:BP568 3.9 23.0 1.0 CG A:LEU89 3.9 35.1 1.0 C31 A:IRQ202 4.1 28.1 0.5 C24 A:IRQ202 4.2 29.3 0.5 N05 A:IRQ202 4.3 25.7 0.5 C05 A:KKC201 4.3 29.1 0.5 O2 A:BP568 4.6 23.3 1.0 CZ A:PHE138 4.7 31.3 1.0 F01 A:IRQ202 4.7 34.4 0.5 C6 A:BP568 4.8 21.1 1.0 N A:LEU72 4.8 19.1 1.0 C9 A:BP568 4.9 20.4 1.0 IR2 A:KKC201 4.9 31.6 0.5 C2 A:BP568 4.9 28.2 1.0 CE2 A:PHE138 4.9 32.9 1.0 C A:ALA71 4.9 20.8 1.0 CA A:ALA71 5.0 24.1 1.0 C13 A:BP568 5.0 23.6 1.0

Fluorine binding site 7 out of 8 in the Myoglobin Containing Ir Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Myoglobin Containing Ir Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:30.8 occ:0.50 F03 A:IRQ202 0.0 30.8 0.5 C15 A:KKC201 0.7 29.5 0.5 C19 A:IRQ202 1.3 29.2 0.5 C14 A:KKC201 1.5 27.2 0.5 C17 A:KKC201 2.0 28.3 0.5 F01 A:KKC201 2.1 25.9 0.5 C20 A:IRQ202 2.4 30.0 0.5 C18 A:IRQ202 2.4 28.0 0.5 F02 A:KKC201 2.7 27.8 0.5 C13 A:KKC201 2.8 26.0 0.5 C18 A:KKC201 3.0 28.8 0.5 C19 A:KKC201 3.4 26.2 0.5 CD1 A:ILE107 3.4 24.1 1.0 C17 A:IRQ202 3.6 29.6 0.5 C21 A:IRQ202 3.6 29.4 0.5 C8 A:BP568 3.7 23.0 1.0 CD2 A:LEU29 3.8 21.1 1.0 C9 A:BP568 3.8 20.4 1.0 C12 A:BP568 4.1 21.7 1.0 C08 A:KKC201 4.1 29.4 0.5 C16 A:IRQ202 4.1 27.2 0.5 CE2 A:PHE43 4.2 29.0 1.0 O02 A:IRQ202 4.2 32.2 0.5 C7 A:BP568 4.3 23.5 1.0 C11 A:BP568 4.5 18.9 1.0 CZ A:PHE43 4.5 26.8 1.0 O02 A:KKC201 4.6 31.1 0.5 C09 A:KKC201 4.6 26.9 0.5 F04 A:IRQ202 4.7 29.0 0.5 C6 A:BP568 4.9 21.1 1.0 CG1 A:ILE107 4.9 20.7 1.0 N2 A:BP568 5.0 22.9 1.0

Fluorine binding site 8 out of 8 in the Myoglobin Containing Ir Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Myoglobin Containing Ir Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:29.0 occ:0.50 F04 A:IRQ202 0.0 29.0 0.5 C17 A:IRQ202 1.3 29.6 0.5 F02 A:KKC201 2.2 27.8 0.5 C18 A:IRQ202 2.3 28.0 0.5 C16 A:IRQ202 2.4 27.2 0.5 C14 A:IRQ202 2.9 30.8 0.5 C15 A:IRQ202 3.0 30.6 0.5 C17 A:KKC201 3.0 28.3 0.5 C18 A:KKC201 3.3 28.8 0.5 C19 A:IRQ202 3.6 29.2 0.5 CB A:TYR103 3.7 25.0 1.0 C21 A:IRQ202 3.7 29.4 0.5 CD2 A:LEU104 3.7 28.3 1.0 CG2 A:ILE99 3.9 44.1 1.0 CZ A:PHE43 4.1 26.8 1.0 C20 A:IRQ202 4.1 30.0 0.5 C13 A:IRQ202 4.2 31.5 0.5 C15 A:KKC201 4.2 29.5 0.5 N04 A:IRQ202 4.3 27.0 0.5 C A:TYR103 4.3 26.5 1.0 O A:TYR103 4.4 25.2 1.0 N A:LEU104 4.5 25.2 1.0 CD2 A:TYR103 4.6 31.9 1.0 CA A:TYR103 4.6 29.4 1.0 CG A:TYR103 4.7 28.4 1.0 C19 A:KKC201 4.7 26.2 0.5 F03 A:IRQ202 4.7 30.8 0.5 CE1 A:PHE43 4.8 24.6 1.0 CG A:LEU104 4.8 23.9 1.0 CD1 A:ILE99 4.8 41.8 1.0 CB A:ILE99 4.8 41.5 1.0 C32 A:KKC201 4.8 29.1 0.5 C31 A:KKC201 4.9 31.3 0.5 CE2 A:PHE43 4.9 29.0 1.0 CA A:LEU104 4.9 22.8 1.0

J.Lee, W.J.Song. Photocatalytic C-O Coupling Enzymes That Operate Via Intramolecular Electron Transfer. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 36825656
DOI: 10.1021/JACS.2C12226