Iron in PDB 6j88: Crystal Structure of Hind with Benzo[B]Thiophen Analog

The structure of Crystal Structure of Hind with Benzo[B]Thiophen Analog, PDB code: 6j88 was solved by H.Fei, T.Mori, I.Abe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.63 / 2.35
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.933, 150.354, 55.860, 90.00, 115.98, 90.00
R / Rfree (%)	16.6 / 23.9

The binding sites of Iron atom in the Crystal Structure of Hind with Benzo[B]Thiophen Analog (pdb code 6j88). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Hind with Benzo[B]Thiophen Analog, PDB code: 6j88:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Hind with Benzo[B]Thiophen Analog


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Hind with Benzo[B]Thiophen Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:21.7 occ:1.00 FE A:HEM501 0.0 21.7 1.0 NA A:HEM501 2.0 15.7 1.0 NB A:HEM501 2.1 22.9 1.0 ND A:HEM501 2.1 19.6 1.0 NC A:HEM501 2.1 23.2 1.0 SG A:CYS347 2.7 16.2 1.0 C4A A:HEM501 3.0 11.3 1.0 C1B A:HEM501 3.0 12.0 1.0 C1D A:HEM501 3.0 14.7 1.0 C4C A:HEM501 3.0 19.9 1.0 C4D A:HEM501 3.1 17.0 1.0 C1A A:HEM501 3.1 14.1 1.0 C4B A:HEM501 3.1 19.8 1.0 C1C A:HEM501 3.1 19.9 1.0 CHB A:HEM501 3.4 10.8 1.0 CHD A:HEM501 3.4 13.8 1.0 CB A:CYS347 3.4 9.8 1.0 CHA A:HEM501 3.5 11.0 1.0 CHC A:HEM501 3.5 16.4 1.0 CA A:CYS347 4.0 10.3 1.0 N A:B9O502 4.0 13.8 1.0 C3A A:HEM501 4.2 10.9 1.0 C2D A:HEM501 4.2 13.0 1.0 C3D A:HEM501 4.3 10.0 1.0 C3C A:HEM501 4.3 18.8 1.0 C2B A:HEM501 4.3 12.9 1.0 C2A A:HEM501 4.3 12.3 1.0 C3B A:HEM501 4.3 13.7 1.0 C2C A:HEM501 4.3 18.5 1.0 N A:LEU348 4.7 13.8 1.0 CB A:ALA235 4.7 13.5 1.0 C A:CYS347 4.7 13.7 1.0 O A:B9O502 4.8 22.5 1.0 CAV A:B9O502 4.8 12.6 1.0 N A:GLY349 4.9 12.6 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Hind with Benzo[B]Thiophen Analog


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Hind with Benzo[B]Thiophen Analog within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:23.5 occ:1.00 FE B:HEM501 0.0 23.5 1.0 NB B:HEM501 2.0 17.1 1.0 NC B:HEM501 2.0 19.9 1.0 ND B:HEM501 2.1 20.2 1.0 NA B:HEM501 2.1 16.8 1.0 O B:HOH615 2.5 16.4 1.0 SG B:CYS347 2.6 10.3 1.0 C4C B:HEM501 3.0 16.8 1.0 C1B B:HEM501 3.0 14.8 1.0 C1D B:HEM501 3.0 15.3 1.0 C4A B:HEM501 3.1 11.9 1.0 C1C B:HEM501 3.1 17.5 1.0 C4B B:HEM501 3.1 16.7 1.0 C4D B:HEM501 3.1 17.4 1.0 C1A B:HEM501 3.2 14.3 1.0 CHD B:HEM501 3.4 17.1 1.0 CHB B:HEM501 3.4 12.8 1.0 CHC B:HEM501 3.5 18.6 1.0 CHA B:HEM501 3.6 14.3 1.0 CB B:CYS347 3.7 9.0 1.0 C3C B:HEM501 4.2 15.4 1.0 C2B B:HEM501 4.2 16.7 1.0 C2C B:HEM501 4.3 18.8 1.0 C3B B:HEM501 4.3 12.3 1.0 C2D B:HEM501 4.3 14.8 1.0 N B:B9O502 4.3 18.5 1.0 C3D B:HEM501 4.3 12.5 1.0 C3A B:HEM501 4.3 12.9 1.0 CA B:CYS347 4.4 10.5 1.0 C2A B:HEM501 4.4 11.6 1.0 CB B:ALA235 4.6 11.2 1.0 N B:GLY349 4.8 12.3 1.0 N B:LEU348 5.0 19.7 1.0

H.Fei, T.Mori, I.Morita, H.Nakamura, M.Alblova, S.Hoshino, T.Awakawa, I.Abe. Molecular Basis For the Intramolecular C(SP2)-H Amination Reaction By P450 Enzyme in the Biosynthesis of Indolactams To Be Published.