Iron in PDB 6kd9: Binding Pose 1 of 2-CF3 Bound Asqj Complex

The structure of Binding Pose 1 of 2-CF3 Bound Asqj Complex, PDB code: 6kd9 was solved by H.J.Liao, N.L.Chan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.47 / 2.44
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.755, 73.352, 121.434, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 28.6

The structure of Binding Pose 1 of 2-CF3 Bound Asqj Complex also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Iron atom in the Binding Pose 1 of 2-CF3 Bound Asqj Complex (pdb code 6kd9). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Binding Pose 1 of 2-CF3 Bound Asqj Complex, PDB code: 6kd9:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Binding Pose 1 of 2-CF3 Bound Asqj Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Binding Pose 1 of 2-CF3 Bound Asqj Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:0.3 occ:1.00 O B:HOH504 2.1 73.0 1.0 NE2 B:HIS211 2.4 51.3 1.0 NE2 B:HIS134 2.4 53.8 1.0 OD1 B:ASP136 2.4 79.4 1.0 O1 B:SIN403 3.0 80.6 0.9 CE1 B:HIS211 3.2 56.7 1.0 CE1 B:HIS134 3.4 50.7 1.0 CD2 B:HIS134 3.4 45.8 1.0 CD2 B:HIS211 3.4 57.6 1.0 CG B:ASP136 3.4 73.4 1.0 H22 B:SIN403 3.7 81.3 0.9 OD2 B:ASP136 3.7 85.4 1.0 C1 B:SIN403 4.0 75.4 0.9 C2 B:SIN403 4.2 67.7 0.9 H031 B:CV3402 4.3 79.0 1.0 ND1 B:HIS211 4.4 54.2 1.0 H21 B:SIN403 4.4 81.3 0.9 ND1 B:HIS134 4.5 52.3 1.0 CG B:HIS211 4.5 57.8 1.0 C03 B:CV3402 4.5 65.8 1.0 CG B:HIS134 4.5 48.9 1.0 C19 B:CV3402 4.5 66.8 1.0 H201 B:CV3402 4.5 82.8 1.0 C20 B:CV3402 4.6 69.0 1.0 CB B:ASP136 4.8 56.5 1.0 OE1 B:GLN131 4.9 58.6 1.0

Iron binding site 2 out of 2 in the Binding Pose 1 of 2-CF3 Bound Asqj Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Binding Pose 1 of 2-CF3 Bound Asqj Complex within 5.0Å range: probe atom residue distance (Å) B Occ F:Fe401 b:0.7 occ:1.00 O F:HOH508 2.1 77.4 1.0 NE2 F:HIS134 2.4 61.0 1.0 OD1 F:ASP136 2.4 86.5 1.0 NE2 F:HIS211 2.4 56.7 1.0 CE1 F:HIS211 3.2 62.2 1.0 CD2 F:HIS134 3.3 56.7 1.0 CE1 F:HIS134 3.4 61.0 1.0 O1 F:SIN403 3.4 80.2 0.9 CD2 F:HIS211 3.5 59.8 1.0 CG F:ASP136 3.5 78.5 1.0 OD2 F:ASP136 3.8 84.5 1.0 H22 F:SIN403 4.0 79.4 0.9 H031 F:CV3402 4.2 71.9 1.0 C1 F:SIN403 4.3 76.4 0.9 ND1 F:HIS211 4.4 63.4 1.0 C03 F:CV3402 4.4 59.9 1.0 C2 F:SIN403 4.5 66.1 0.9 CG F:HIS134 4.5 58.0 1.0 H21 F:SIN403 4.5 79.4 0.9 ND1 F:HIS134 4.5 63.7 1.0 CG F:HIS211 4.5 57.6 1.0 C19 F:CV3402 4.5 60.4 1.0 H041 F:CV3402 4.6 75.7 1.0 C04 F:CV3402 4.7 63.1 1.0 OE1 F:GLN131 4.8 54.5 1.0 CB F:ASP136 4.8 65.3 1.0

H.J.Liao, N.L.Chan. Binding Pose 1 of 2-CF3 Bound Asqj Complex J.Am.Chem.Soc. 2020.
ISSN: ESSN 1520-5126