Iron in PDB 5zzg: X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp

The structure of X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp, PDB code: 5zzg was solved by H.Yuan, Y.W.Lin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.46 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	39.899, 49.477, 77.333, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 22.9

The structure of X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Iron atom in the X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp (pdb code 5zzg). 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 X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp, PDB code: 5zzg:

Iron binding site 1 out of 1 in the X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:22.7 occ:1.00 FE A:HEM201 0.0 22.7 1.0 NB A:HEM201 2.0 19.8 1.0 ND A:HEM201 2.0 24.1 1.0 NC A:HEM201 2.1 22.1 1.0 NA A:HEM201 2.1 22.7 1.0 NE2 A:HIS93 2.2 22.7 1.0 C1C A:HEM201 3.0 24.7 1.0 C1D A:HEM201 3.0 25.3 1.0 C4B A:HEM201 3.0 20.6 1.0 C4A A:HEM201 3.1 21.4 1.0 C1B A:HEM201 3.1 22.9 1.0 CE1 A:HIS93 3.1 24.5 1.0 C4D A:HEM201 3.1 26.7 1.0 C1A A:HEM201 3.1 21.9 1.0 CD2 A:HIS93 3.2 22.3 1.0 C4C A:HEM201 3.2 27.6 1.0 C3 A:T6C202 3.3 51.9 1.0 CHC A:HEM201 3.3 24.6 1.0 CHB A:HEM201 3.5 21.5 1.0 CHA A:HEM201 3.5 23.9 1.0 CHD A:HEM201 3.6 27.3 1.0 C4 A:T6C202 4.0 53.4 1.0 C2 A:T6C202 4.0 55.3 1.0 ND1 A:HIS93 4.2 25.4 1.0 C2D A:HEM201 4.2 27.7 1.0 C3B A:HEM201 4.2 22.6 1.0 CL4 A:T6C202 4.3 55.4 1.0 CL2 A:T6C202 4.3 52.0 1.0 CG A:HIS93 4.3 21.3 1.0 C3D A:HEM201 4.3 28.5 1.0 C2B A:HEM201 4.4 22.1 1.0 C2A A:HEM201 4.4 21.1 1.0 C2C A:HEM201 4.4 25.4 1.0 C3A A:HEM201 4.4 20.9 1.0 C3C A:HEM201 4.5 25.7 1.0 CG2 A:VAL68 4.7 23.2 1.0

L.L.Yin, H.Yuan, C.Liu, B.He, S.Q.Gao, G.B.Wen, X.Tan, Y.W.Lin. A Rationally Designed Myoglobin Exhibits A Catalytic Dehalogenation Efficiency More Than 1000-Fold That of A Native Dehaloperoxidase Acs Catalysis V. 8 9619 2018.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.8B02979