Iron in PDB 6a4i: Crystal Structure of Human Tdo Inhibitor Complex

All present enzymatic activity of Crystal Structure of Human Tdo Inhibitor Complex:
1.13.11.11;

The structure of Crystal Structure of Human Tdo Inhibitor Complex, PDB code: 6a4i was solved by G.Fu, J.Wang, G.Luo, G.Wu, K.Qian, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	106.17 / 2.65
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	156.308, 144.106, 89.002, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 26.9

The structure of Crystal Structure of Human Tdo Inhibitor Complex also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Iron atom in the Crystal Structure of Human Tdo Inhibitor Complex (pdb code 6a4i). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Human Tdo Inhibitor Complex, PDB code: 6a4i:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Human Tdo Inhibitor Complex


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 Human Tdo Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:58.9 occ:1.00 FE A:HEM401 0.0 58.9 1.0 NE2 A:HIS328 1.9 63.8 1.0 ND A:HEM401 1.9 60.4 1.0 NA A:HEM401 2.0 65.4 1.0 NC A:HEM401 2.1 56.7 1.0 NAH A:9R9402 2.1 53.4 1.0 NB A:HEM401 2.1 59.4 1.0 CE1 A:HIS328 2.6 65.7 1.0 C4D A:HEM401 2.9 61.0 1.0 C1D A:HEM401 3.0 58.1 1.0 C1A A:HEM401 3.0 67.8 1.0 C4A A:HEM401 3.0 68.7 1.0 NAG A:9R9402 3.1 55.3 1.0 C4C A:HEM401 3.1 56.1 1.0 C1B A:HEM401 3.1 63.8 1.0 C4B A:HEM401 3.1 58.0 1.0 CAI A:9R9402 3.1 52.5 1.0 CD2 A:HIS328 3.1 61.3 1.0 C1C A:HEM401 3.1 56.0 1.0 CHA A:HEM401 3.3 64.6 1.0 CHD A:HEM401 3.4 57.2 1.0 CHB A:HEM401 3.4 66.5 1.0 CHC A:HEM401 3.5 56.4 1.0 ND1 A:HIS328 3.9 65.2 1.0 CG A:HIS328 4.1 63.0 1.0 C2A A:HEM401 4.2 71.7 1.0 CAD A:9R9402 4.2 53.0 1.0 C3A A:HEM401 4.2 71.2 1.0 C3D A:HEM401 4.2 60.9 1.0 CAE A:9R9402 4.2 57.9 1.0 C2D A:HEM401 4.3 58.0 1.0 C3C A:HEM401 4.3 55.0 1.0 C2C A:HEM401 4.3 55.6 1.0 C2B A:HEM401 4.4 63.3 1.0 C3B A:HEM401 4.4 58.5 1.0 NE2 A:HIS76 4.8 61.2 1.0 CG2 A:VAL332 4.9 66.1 1.0 CA A:GLY152 5.0 68.6 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Human Tdo Inhibitor Complex


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 Human Tdo Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:72.1 occ:1.00 FE B:HEM401 0.0 72.1 1.0 NE2 B:HIS328 1.9 66.0 1.0 ND B:HEM401 1.9 75.1 1.0 NA B:HEM401 2.0 80.3 1.0 NC B:HEM401 2.0 68.7 1.0 NAH B:9R9402 2.1 70.7 1.0 NB B:HEM401 2.1 76.5 1.0 CE1 B:HIS328 2.7 67.7 1.0 C1D B:HEM401 3.0 72.9 1.0 C1A B:HEM401 3.0 83.6 1.0 C4D B:HEM401 3.0 75.3 1.0 C4C B:HEM401 3.0 71.5 1.0 CD2 B:HIS328 3.0 64.4 1.0 C4A B:HEM401 3.0 83.6 1.0 CAI B:9R9402 3.0 66.1 1.0 NAG B:9R9402 3.0 67.3 1.0 C1B B:HEM401 3.0 80.0 1.0 C4B B:HEM401 3.1 73.3 1.0 C1C B:HEM401 3.1 70.1 1.0 CHD B:HEM401 3.4 71.6 1.0 CHA B:HEM401 3.4 79.8 1.0 CHB B:HEM401 3.4 83.4 1.0 CHC B:HEM401 3.4 70.6 1.0 ND1 B:HIS328 3.9 66.7 1.0 CG B:HIS328 4.0 62.7 1.0 CAD B:9R9402 4.1 64.7 1.0 CAE B:9R9402 4.2 70.7 1.0 C2A B:HEM401 4.2 87.8 1.0 C3A B:HEM401 4.2 85.2 1.0 C3C B:HEM401 4.2 70.2 1.0 C2C B:HEM401 4.2 70.1 1.0 C3D B:HEM401 4.3 75.9 1.0 C2D B:HEM401 4.3 75.4 1.0 C2B B:HEM401 4.3 77.4 1.0 C3B B:HEM401 4.3 75.9 1.0 NE2 B:HIS76 4.8 71.0 1.0 CA B:GLY152 5.0 86.9 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Human Tdo Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Human Tdo Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe401 b:78.5 occ:1.00 FE C:HEM401 0.0 78.5 1.0 ND C:HEM401 1.9 78.7 1.0 NE2 C:HIS328 2.0 73.7 1.0 NA C:HEM401 2.0 85.6 1.0 NC C:HEM401 2.1 73.0 1.0 NAH C:9R9402 2.1 69.3 1.0 NB C:HEM401 2.1 78.0 1.0 C1D C:HEM401 2.9 77.5 1.0 C4D C:HEM401 2.9 82.8 1.0 CE1 C:HIS328 3.0 73.3 1.0 CD2 C:HIS328 3.0 72.3 1.0 C4A C:HEM401 3.0 89.1 1.0 C4C C:HEM401 3.0 74.0 1.0 C1B C:HEM401 3.0 81.5 1.0 C1A C:HEM401 3.0 88.3 1.0 NAG C:9R9402 3.0 65.7 1.0 C1C C:HEM401 3.1 71.3 1.0 C4B C:HEM401 3.1 75.0 1.0 CAI C:9R9402 3.1 69.9 1.0 CHD C:HEM401 3.3 77.0 1.0 CHB C:HEM401 3.4 86.5 1.0 CHA C:HEM401 3.4 85.4 1.0 CHC C:HEM401 3.5 70.8 1.0 ND1 C:HIS328 4.1 70.7 1.0 CG C:HIS328 4.1 70.4 1.0 C2D C:HEM401 4.1 80.3 1.0 C3D C:HEM401 4.2 85.0 1.0 CAD C:9R9402 4.2 68.3 1.0 C3A C:HEM401 4.2 90.9 1.0 C2C C:HEM401 4.2 71.4 1.0 C3C C:HEM401 4.2 74.5 1.0 C2A C:HEM401 4.2 92.4 1.0 CAE C:9R9402 4.2 74.9 1.0 C2B C:HEM401 4.3 79.6 1.0 C3B C:HEM401 4.3 77.2 1.0 NE2 C:HIS76 4.9 75.2 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Human Tdo Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Human Tdo Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe401 b:84.0 occ:1.00 FE D:HEM401 0.0 84.0 1.0 ND D:HEM401 1.9 87.5 1.0 NA D:HEM401 2.0 89.6 1.0 NC D:HEM401 2.0 82.3 1.0 NAH D:9R9402 2.1 79.7 1.0 NE2 D:HIS328 2.1 79.8 1.0 NB D:HEM401 2.1 87.8 1.0 NAG D:9R9402 2.9 77.5 1.0 C1D D:HEM401 2.9 84.9 1.0 C4D D:HEM401 3.0 88.7 1.0 CE1 D:HIS328 3.0 81.2 1.0 C4C D:HEM401 3.0 83.8 1.0 C4A D:HEM401 3.0 91.7 1.0 C1B D:HEM401 3.0 87.8 1.0 C1C D:HEM401 3.1 82.6 1.0 C1A D:HEM401 3.1 92.0 1.0 C4B D:HEM401 3.1 85.0 1.0 CAI D:9R9402 3.1 84.3 1.0 CD2 D:HIS328 3.2 80.2 1.0 CHD D:HEM401 3.4 84.4 1.0 CHB D:HEM401 3.4 90.7 1.0 CHC D:HEM401 3.5 82.2 1.0 CHA D:HEM401 3.5 91.8 1.0 CAD D:9R9402 4.1 82.7 1.0 ND1 D:HIS328 4.2 80.8 1.0 C2D D:HEM401 4.2 88.3 1.0 C3C D:HEM401 4.2 81.3 1.0 C3A D:HEM401 4.2 96.4 1.0 C2C D:HEM401 4.2 81.5 1.0 CAE D:9R9402 4.2 79.3 1.0 C3D D:HEM401 4.3 89.3 1.0 CG D:HIS328 4.3 80.8 1.0 C2A D:HEM401 4.3 94.9 1.0 C2B D:HEM401 4.3 88.1 1.0 C3B D:HEM401 4.3 86.2 1.0 NE2 D:HIS76 4.7 77.7 1.0 CA D:GLY152 4.9 97.0 1.0

G.Fu, J.Wang, G.Luo, G.Wu, K.Qian. Crystal Structure of Human Tdo Inhibitor Complex To Be Published.