Iron in PDB 8c3w: Crystal Structure of A Computationally Designed Heme Binding Protein, DNHEM1

The structure of Crystal Structure of A Computationally Designed Heme Binding Protein, DNHEM1, PDB code: 8c3w was solved by M.Ortmayer, C.Levy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.66 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.752, 65.159, 70.204, 90, 90, 90
R / Rfree (%)	18.3 / 20

The binding sites of Iron atom in the Crystal Structure of A Computationally Designed Heme Binding Protein, DNHEM1 (pdb code 8c3w). 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 Crystal Structure of A Computationally Designed Heme Binding Protein, DNHEM1, PDB code: 8c3w:

Iron binding site 1 out of 1 in the Crystal Structure of A Computationally Designed Heme Binding Protein, DNHEM1


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 A Computationally Designed Heme Binding Protein, DNHEM1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe302 b:19.7 occ:1.00 FE A:HEM302 0.0 19.7 1.0 N1 A:IMD301 1.9 20.5 1.0 NA A:HEM302 1.9 17.4 1.0 NC A:HEM302 2.0 19.7 1.0 ND A:HEM302 2.0 19.8 1.0 NB A:HEM302 2.0 18.7 1.0 NE2 A:HIS148 2.0 19.6 1.0 C5 A:IMD301 2.9 20.6 1.0 CE1 A:HIS148 3.0 18.8 1.0 C4A A:HEM302 3.0 20.1 1.0 C2 A:IMD301 3.0 22.9 1.0 C1A A:HEM302 3.0 20.3 1.0 C4D A:HEM302 3.0 20.6 1.0 C4B A:HEM302 3.0 19.9 1.0 C1C A:HEM302 3.0 18.6 1.0 H5 A:IMD301 3.1 24.8 1.0 C1B A:HEM302 3.1 19.5 1.0 C4C A:HEM302 3.1 20.7 1.0 C1D A:HEM302 3.1 21.0 1.0 HE1 A:HIS148 3.1 22.6 1.0 CD2 A:HIS148 3.1 19.9 1.0 H2 A:IMD301 3.2 27.5 1.0 HD2 A:HIS148 3.4 23.9 1.0 CHB A:HEM302 3.4 21.6 1.0 CHA A:HEM302 3.4 20.1 1.0 CHC A:HEM302 3.4 20.0 1.0 CHD A:HEM302 3.5 22.2 1.0 C4 A:IMD301 4.1 21.5 1.0 ND1 A:HIS148 4.1 19.0 1.0 N3 A:IMD301 4.1 25.0 1.0 CG A:HIS148 4.2 18.0 1.0 C2A A:HEM302 4.2 21.3 1.0 C3A A:HEM302 4.2 19.9 1.0 C3B A:HEM302 4.3 21.1 1.0 C2B A:HEM302 4.3 19.4 1.0 C2C A:HEM302 4.3 22.4 1.0 C3D A:HEM302 4.3 22.4 1.0 C3C A:HEM302 4.3 20.4 1.0 C2D A:HEM302 4.3 20.2 1.0 HHB A:HEM302 4.3 25.9 1.0 HHA A:HEM302 4.4 24.1 1.0 HHC A:HEM302 4.4 24.1 1.0 HHD A:HEM302 4.4 26.6 1.0 HD22 A:LEU179 4.7 25.9 1.0 HD21 A:LEU8 4.8 36.3 1.0 HD1 A:HIS148 4.9 22.9 1.0 HD11 A:LEU8 5.0 39.2 1.0 H4 A:IMD301 5.0 25.8 1.0

I.Kalvet, M.Ortmayer, J.Zhao, R.Crawshaw, N.M.Ennist, C.Levy, A.Roy, A.P.Green, D.Baker. Design of Heme Enzymes with A Tunable Substrate Binding Pocket Adjacent to An Open Metal Coordination Site. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 37341421
DOI: 10.1021/JACS.3C02742