Iron in PDB 9jn5: Crystal Structure of Ktzt-C197A in Complex with Heme and Substrate

The structure of Crystal Structure of Ktzt-C197A in Complex with Heme and Substrate, PDB code: 9jn5 was solved by Y.L.Li, Y.Y.Yang, J.-W.Huang, C.-C.Chen, R.-T.Guo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.95 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.688, 101.088, 110.977, 90, 90, 90
R / Rfree (%)	24 / 30.2

The binding sites of Iron atom in the Crystal Structure of Ktzt-C197A in Complex with Heme and Substrate (pdb code 9jn5). 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 Ktzt-C197A in Complex with Heme and Substrate, PDB code: 9jn5:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Ktzt-C197A in Complex with Heme and Substrate


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 Ktzt-C197A in Complex with Heme and Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:21.2 occ:1.00 FE A:HEM301 0.0 21.2 1.0 ND A:HEM301 1.9 23.1 1.0 NA A:HEM301 2.0 19.3 1.0 NB A:HEM301 2.1 21.7 1.0 NC A:HEM301 2.1 22.1 1.0 NE2 A:HIS65 2.2 20.4 1.0 NE A:ONH302 2.6 54.6 1.0 C1D A:HEM301 2.9 24.1 1.0 C4D A:HEM301 2.9 23.9 1.0 C1B A:HEM301 3.0 20.9 1.0 C4A A:HEM301 3.0 20.6 1.0 C4C A:HEM301 3.1 25.5 1.0 C1A A:HEM301 3.1 19.8 1.0 CD2 A:HIS65 3.1 21.9 1.0 C4B A:HEM301 3.1 21.1 1.0 C1C A:HEM301 3.2 22.6 1.0 CD A:ONH302 3.2 50.0 1.0 CE1 A:HIS65 3.2 24.2 1.0 OZ A:ONH302 3.3 54.5 1.0 CHD A:HEM301 3.4 24.9 1.0 CHB A:HEM301 3.4 21.3 1.0 CHA A:HEM301 3.4 21.9 1.0 CHC A:HEM301 3.6 21.0 1.0 C3D A:HEM301 4.1 26.3 1.0 C2D A:HEM301 4.1 25.7 1.0 C2B A:HEM301 4.2 21.5 1.0 C3A A:HEM301 4.2 21.8 1.0 CG A:HIS65 4.3 22.0 1.0 C3B A:HEM301 4.3 18.8 1.0 C2A A:HEM301 4.3 19.3 1.0 C2C A:HEM301 4.3 22.8 1.0 C3C A:HEM301 4.3 24.1 1.0 ND1 A:HIS65 4.3 23.7 1.0 CG A:ONH302 4.4 51.3 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Ktzt-C197A in Complex with Heme and Substrate


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 Ktzt-C197A in Complex with Heme and Substrate within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:24.1 occ:1.00 FE B:HEM301 0.0 24.1 1.0 ND B:HEM301 1.9 25.0 1.0 NA B:HEM301 2.0 23.7 1.0 NB B:HEM301 2.1 25.2 1.0 NC B:HEM301 2.1 25.2 1.0 NE2 B:HIS65 2.1 20.1 1.0 OZ C:ONH302 2.7 43.3 1.0 NE C:ONH302 2.8 51.6 1.0 C1D B:HEM301 2.9 24.1 1.0 C4D B:HEM301 2.9 25.7 1.0 C1B B:HEM301 3.0 24.0 1.0 C1A B:HEM301 3.0 24.6 1.0 CD2 B:HIS65 3.0 22.1 1.0 C4C B:HEM301 3.0 24.9 1.0 C4A B:HEM301 3.1 22.6 1.0 C4B B:HEM301 3.1 24.0 1.0 C1C B:HEM301 3.2 25.1 1.0 CE1 B:HIS65 3.2 23.4 1.0 CHD B:HEM301 3.4 24.2 1.0 CHA B:HEM301 3.4 24.2 1.0 CHB B:HEM301 3.4 24.4 1.0 CHC B:HEM301 3.6 23.5 1.0 C3D B:HEM301 4.2 26.2 1.0 C2D B:HEM301 4.2 26.1 1.0 CG B:HIS65 4.2 19.6 1.0 C2B B:HEM301 4.2 23.4 1.0 ND1 B:HIS65 4.2 22.4 1.0 CD C:ONH302 4.2 55.3 1.0 C3A B:HEM301 4.3 24.0 1.0 C2A B:HEM301 4.3 24.8 1.0 C3C B:HEM301 4.3 25.7 1.0 C2C B:HEM301 4.3 25.2 1.0 C3B B:HEM301 4.3 21.8 1.0 CG C:ONH302 4.6 59.0 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Ktzt-C197A in Complex with Heme and Substrate


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 Ktzt-C197A in Complex with Heme and Substrate within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe301 b:24.8 occ:1.00 FE C:HEM301 0.0 24.8 1.0 ND C:HEM301 1.9 30.1 1.0 O C:HOH429 2.0 39.5 1.0 NA C:HEM301 2.0 27.3 1.0 NE2 C:HIS65 2.0 21.1 1.0 NC C:HEM301 2.1 28.0 1.0 NB C:HEM301 2.1 29.4 1.0 C4D C:HEM301 3.0 32.3 1.0 C1D C:HEM301 3.0 27.3 1.0 C1A C:HEM301 3.0 28.2 1.0 CD2 C:HIS65 3.0 24.4 1.0 CE1 C:HIS65 3.1 24.1 1.0 C4B C:HEM301 3.1 26.9 1.0 C1C C:HEM301 3.1 26.2 1.0 C4A C:HEM301 3.1 28.9 1.0 C4C C:HEM301 3.1 26.7 1.0 C1B C:HEM301 3.1 29.1 1.0 CHC C:HEM301 3.4 24.2 1.0 CHA C:HEM301 3.4 30.1 1.0 CHD C:HEM301 3.5 27.2 1.0 CHB C:HEM301 3.5 28.1 1.0 ND1 C:HIS65 4.2 24.6 1.0 CG C:HIS65 4.2 22.2 1.0 C2A C:HEM301 4.2 28.0 1.0 C3D C:HEM301 4.2 33.0 1.0 C2D C:HEM301 4.3 30.1 1.0 C2C C:HEM301 4.3 26.7 1.0 C3A C:HEM301 4.3 26.9 1.0 C3C C:HEM301 4.3 26.4 1.0 C2B C:HEM301 4.3 30.0 1.0 C3B C:HEM301 4.3 25.8 1.0 O C:HOH460 4.4 42.1 1.0 CG C:PRO43 4.9 23.0 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Ktzt-C197A in Complex with Heme and Substrate


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 Ktzt-C197A in Complex with Heme and Substrate within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe301 b:24.8 occ:1.00 FE D:HEM301 0.0 24.8 1.0 ND D:HEM301 2.0 26.2 1.0 NA D:HEM301 2.0 26.7 1.0 NC D:HEM301 2.1 21.6 1.0 NB D:HEM301 2.1 26.5 1.0 NE2 D:HIS65 2.3 26.5 1.0 CD2 D:HIS65 3.0 26.1 1.0 C4D D:HEM301 3.0 27.7 1.0 C1D D:HEM301 3.0 23.4 1.0 C1A D:HEM301 3.0 25.8 1.0 C4C D:HEM301 3.0 23.6 1.0 C4A D:HEM301 3.1 27.8 1.0 C1B D:HEM301 3.1 27.4 1.0 C4B D:HEM301 3.1 26.0 1.0 C1C D:HEM301 3.1 23.0 1.0 CHA D:HEM301 3.4 26.3 1.0 CHD D:HEM301 3.4 23.9 1.0 CE1 D:HIS65 3.4 24.5 1.0 CHC D:HEM301 3.5 22.9 1.0 CHB D:HEM301 3.5 27.9 1.0 CG D:HIS65 4.2 22.7 1.0 C2A D:HEM301 4.2 27.6 1.0 C3C D:HEM301 4.3 22.8 1.0 C3D D:HEM301 4.3 26.1 1.0 C2D D:HEM301 4.3 23.7 1.0 C2C D:HEM301 4.3 23.6 1.0 C3A D:HEM301 4.3 27.5 1.0 C2B D:HEM301 4.3 27.9 1.0 C3B D:HEM301 4.3 24.6 1.0 ND1 D:HIS65 4.4 22.5 1.0

Y.Yang, Y.Li, L.Yao, K.Dai, X.Fu, A.Ge, J.W.Huang, R.T.Guo, C.C.Chen. Structural Insights Into the N-N Bond-Formation Mechanism of the Heme-Dependent Piperazate Synthase Ktzt Acs Catalysis V. 15 1265 2025.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.4C06124