Iron in PDB 6k30: Binding Pose 2 of 2-CF3 Bound Asqj Complex

The structure of Binding Pose 2 of 2-CF3 Bound Asqj Complex, PDB code: 6k30 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)	29.62 / 2.68
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	73.224, 118.434, 67.336, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 25

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

Fluorine

(F)

3 atoms

The binding sites of Iron atom in the Binding Pose 2 of 2-CF3 Bound Asqj Complex (pdb code 6k30). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Binding Pose 2 of 2-CF3 Bound Asqj Complex, PDB code: 6k30:

Iron binding site 1 out of 1 in the Binding Pose 2 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 2 of 2-CF3 Bound Asqj Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:81.8 occ:1.00 NE2 B:HIS134 2.2 38.1 1.0 NE2 B:HIS211 2.2 40.2 1.0 OD1 B:ASP136 2.2 74.0 1.0 CE1 B:HIS211 3.0 36.2 1.0 CD2 B:HIS134 3.1 34.4 1.0 O1 B:SIN403 3.2 65.1 1.0 CE1 B:HIS134 3.3 36.7 1.0 CD2 B:HIS211 3.3 32.5 1.0 CG B:ASP136 3.4 71.1 1.0 C1 B:SIN403 3.5 62.0 1.0 O2 B:SIN403 3.5 53.7 1.0 OD2 B:ASP136 3.7 80.1 1.0 H031 B:CV3402 3.7 59.4 1.0 H31 B:SIN403 4.1 68.2 1.0 ND1 B:HIS211 4.2 32.2 1.0 C03 B:CV3402 4.3 49.5 1.0 CG B:HIS134 4.3 32.5 1.0 CG B:HIS211 4.3 27.1 1.0 ND1 B:HIS134 4.3 31.8 1.0 H32 B:SIN403 4.3 68.2 1.0 C3 B:SIN403 4.5 56.9 1.0 C2 B:SIN403 4.6 58.7 1.0 C19 B:CV3402 4.6 55.9 1.0 H041 B:CV3402 4.7 81.9 1.0 CB B:ASP136 4.8 56.1 1.0 C04 B:CV3402 4.8 68.3 1.0 ND2 B:ASN157 4.8 44.1 1.0

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