Iron in PDB 5mjh: X-Ray Generated Oxyferrous/Water Mixed Complex of Dtpa From Streptomyces Lividans

The structure of X-Ray Generated Oxyferrous/Water Mixed Complex of Dtpa From Streptomyces Lividans, PDB code: 5mjh was solved by T.Moreno Chicano, A.K.Chaplin, J.A.R.Worrall, R.W.Strange, M.A.Hough, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	77.53 / 1.45
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.782, 70.627, 77.642, 90.00, 93.01, 90.00
R / Rfree (%)	22.1 / 25.4

The binding sites of Iron atom in the X-Ray Generated Oxyferrous/Water Mixed Complex of Dtpa From Streptomyces Lividans (pdb code 5mjh). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the X-Ray Generated Oxyferrous/Water Mixed Complex of Dtpa From Streptomyces Lividans, PDB code: 5mjh:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the X-Ray Generated Oxyferrous/Water Mixed Complex of Dtpa From Streptomyces Lividans


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Generated Oxyferrous/Water Mixed Complex of Dtpa From Streptomyces Lividans within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1401 b:7.8 occ:1.00 FE A:HEM1401 0.0 7.8 1.0 ND A:HEM1401 1.9 8.4 1.0 NA A:HEM1401 2.0 7.9 1.0 NC A:HEM1401 2.0 8.2 1.0 NB A:HEM1401 2.1 7.5 1.0 NE2 A:HIS353 2.2 8.6 1.0 O1 A:OXY1402 2.2 4.1 0.5 C4D A:HEM1401 2.9 8.1 1.0 C1D A:HEM1401 3.0 8.1 1.0 C4A A:HEM1401 3.0 7.6 1.0 C1A A:HEM1401 3.0 8.0 1.0 C4C A:HEM1401 3.0 8.0 1.0 C4B A:HEM1401 3.1 7.6 1.0 O2 A:OXY1402 3.1 4.8 0.5 C1B A:HEM1401 3.1 7.5 1.0 CE1 A:HIS353 3.1 8.1 1.0 C1C A:HEM1401 3.1 7.9 1.0 CD2 A:HIS353 3.2 8.1 1.0 CHA A:HEM1401 3.4 8.2 1.0 CHD A:HEM1401 3.4 8.0 1.0 CHB A:HEM1401 3.4 7.5 1.0 CHC A:HEM1401 3.5 7.6 1.0 O A:HOH505 4.0 7.2 0.5 C3A A:HEM1401 4.2 7.7 1.0 ND1 A:HIS353 4.2 8.3 1.0 C2A A:HEM1401 4.2 7.6 1.0 C3D A:HEM1401 4.2 8.2 1.0 NH1 A:ARG369 4.2 9.9 1.0 C2D A:HEM1401 4.3 8.3 1.0 C3C A:HEM1401 4.3 8.3 1.0 C2C A:HEM1401 4.3 7.8 1.0 C2B A:HEM1401 4.3 8.0 1.0 CG A:HIS353 4.3 8.4 1.0 C3B A:HEM1401 4.3 7.8 1.0 CD A:ARG369 4.6 9.5 1.0 CE1 A:PHE390 4.9 10.7 1.0 CZ A:ARG369 4.9 9.7 1.0 CG2 A:THR357 5.0 10.7 1.0

Iron binding site 2 out of 2 in the X-Ray Generated Oxyferrous/Water Mixed Complex of Dtpa From Streptomyces Lividans


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Generated Oxyferrous/Water Mixed Complex of Dtpa From Streptomyces Lividans within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1401 b:7.1 occ:1.00 FE B:HEM1401 0.0 7.1 1.0 ND B:HEM1401 1.9 7.2 1.0 NA B:HEM1401 2.0 7.1 1.0 O2 B:OXY1402 2.1 6.4 0.5 NC B:HEM1401 2.1 6.5 1.0 NB B:HEM1401 2.1 7.0 1.0 NE2 B:HIS353 2.1 8.0 1.0 C1D B:HEM1401 3.0 6.8 1.0 C4D B:HEM1401 3.0 7.1 1.0 C4A B:HEM1401 3.0 7.2 1.0 C1A B:HEM1401 3.0 7.0 1.0 C1B B:HEM1401 3.0 7.1 1.0 C4C B:HEM1401 3.0 6.6 1.0 O1 B:OXY1402 3.1 9.1 0.5 C4B B:HEM1401 3.1 6.7 1.0 CE1 B:HIS353 3.1 8.7 1.0 C1C B:HEM1401 3.1 6.7 1.0 CD2 B:HIS353 3.1 8.5 1.0 CHD B:HEM1401 3.4 6.5 1.0 CHB B:HEM1401 3.4 6.9 1.0 CHA B:HEM1401 3.4 7.1 1.0 CHC B:HEM1401 3.5 6.5 1.0 O B:HOH539 4.0 8.4 0.5 ND1 B:HIS353 4.2 8.1 1.0 C2D B:HEM1401 4.2 7.4 1.0 C2A B:HEM1401 4.2 7.3 1.0 C3A B:HEM1401 4.2 7.5 1.0 CG B:HIS353 4.2 8.8 1.0 C2B B:HEM1401 4.3 6.8 1.0 C3D B:HEM1401 4.3 7.2 1.0 C2C B:HEM1401 4.3 6.7 1.0 C3C B:HEM1401 4.3 6.5 1.0 NH1 B:ARG369 4.3 7.2 1.0 C3B B:HEM1401 4.3 6.9 1.0 CD B:ARG369 4.5 8.1 1.0 CZ B:ARG369 4.9 7.7 1.0 NE B:ARG369 4.9 7.6 1.0 CG2 B:THR357 5.0 8.4 1.0

D.Kekilli, T.Moreno-Chicano, A.K.Chaplin, S.Horrell, F.S.N.Dworkowski, J.A.R.Worrall, R.W.Strange, M.A.Hough. Photoreduction and Validation of Haem-Ligand Intermediate States in Protein Crystals By in Situ Single-Crystal Spectroscopy and Diffraction. Iucrj V. 4 263 2017.
ISSN: ESSN 2052-2525
PubMed: 28512573
DOI: 10.1107/S2052252517002159