Iron in PDB 4tpn: High-Resolution Structure of Txte in the Absence of Substrate

The structure of High-Resolution Structure of Txte in the Absence of Substrate, PDB code: 4tpn was solved by J.K.B.Cahn, S.C.Dodani, S.Brinkmann-Chen, T.Heinsich, J.A.Mcintosh, F.H.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.86 / 1.18
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.696, 79.436, 112.355, 90.00, 90.00, 90.00
R / Rfree (%)	16.3 / 17.1

The binding sites of Iron atom in the High-Resolution Structure of Txte in the Absence of Substrate (pdb code 4tpn). 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 High-Resolution Structure of Txte in the Absence of Substrate, PDB code: 4tpn:

Iron binding site 1 out of 1 in the High-Resolution Structure of Txte in the Absence of Substrate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of High-Resolution Structure of Txte in the Absence of Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:12.7 occ:1.00 FE A:HEM501 0.0 12.7 1.0 NB A:HEM501 2.0 12.4 1.0 ND A:HEM501 2.0 12.7 1.0 NC A:HEM501 2.0 11.5 1.0 NA A:HEM501 2.0 12.8 1.0 SG A:CYS357 2.4 13.8 1.0 O A:HOH723 2.4 23.1 1.0 C1B A:HEM501 3.0 12.7 1.0 C1D A:HEM501 3.0 11.6 1.0 C4B A:HEM501 3.1 12.4 1.0 C4D A:HEM501 3.1 11.7 1.0 C4A A:HEM501 3.1 12.4 1.0 C4C A:HEM501 3.1 12.1 1.0 C1C A:HEM501 3.1 12.0 1.0 C1A A:HEM501 3.1 12.2 1.0 CB A:CYS357 3.3 12.5 1.0 CHD A:HEM501 3.4 12.1 1.0 CHC A:HEM501 3.4 12.8 1.0 CHB A:HEM501 3.4 12.5 1.0 CHA A:HEM501 3.5 13.0 1.0 CA A:CYS357 4.0 11.8 1.0 C2B A:HEM501 4.3 12.6 1.0 C3B A:HEM501 4.3 13.1 1.0 C2D A:HEM501 4.3 13.4 1.0 C3A A:HEM501 4.3 12.5 1.0 C3D A:HEM501 4.3 13.6 1.0 C3C A:HEM501 4.3 13.2 1.0 C2C A:HEM501 4.3 12.8 1.0 C2A A:HEM501 4.3 12.8 1.0 O A:HOH887 4.5 24.3 1.0 N A:LEU358 4.7 12.9 1.0 C A:CYS357 4.7 13.9 1.0

S.C.Dodani, J.K.Cahn, T.Heinisch, S.Brinkmann-Chen, J.A.Mcintosh, F.H.Arnold. Structural, Functional, and Spectroscopic Characterization of the Substrate Scope of the Novel Nitrating Cytochrome P450 Txte. Chembiochem V. 15 2259 2014.
ISSN: ESSN 1439-7633
PubMed: 25182183
DOI: 10.1002/CBIC.201402241