Iron in PDB 4pqb: A Sperm Whale Myoglobin Double Mutant L29E/F43H Mb with A Non-Native Bis-His (HIS64/HIS93) Coordination

The structure of A Sperm Whale Myoglobin Double Mutant L29E/F43H Mb with A Non-Native Bis-His (HIS64/HIS93) Coordination, PDB code: 4pqb was solved by L.Ying-Wu, T.Xiang-Shi, L.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.36 / 1.94
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	33.968, 60.898, 75.356, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 21.9

The binding sites of Iron atom in the A Sperm Whale Myoglobin Double Mutant L29E/F43H Mb with A Non-Native Bis-His (HIS64/HIS93) Coordination (pdb code 4pqb). 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 A Sperm Whale Myoglobin Double Mutant L29E/F43H Mb with A Non-Native Bis-His (HIS64/HIS93) Coordination, PDB code: 4pqb:

Iron binding site 1 out of 1 in the A Sperm Whale Myoglobin Double Mutant L29E/F43H Mb with A Non-Native Bis-His (HIS64/HIS93) Coordination


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of A Sperm Whale Myoglobin Double Mutant L29E/F43H Mb with A Non-Native Bis-His (HIS64/HIS93) Coordination within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:10.6 occ:1.00 FE A:HEM201 0.0 10.6 1.0 NE2 A:HIS93 2.1 13.9 1.0 NC A:HEM201 2.1 10.5 1.0 NA A:HEM201 2.1 13.2 1.0 NB A:HEM201 2.1 12.9 1.0 NE2 A:HIS64 2.1 10.8 1.0 ND A:HEM201 2.4 13.3 1.0 CE1 A:HIS93 3.0 13.6 1.0 C4C A:HEM201 3.0 12.2 1.0 CD2 A:HIS93 3.1 11.2 1.0 C4B A:HEM201 3.1 11.7 1.0 C1C A:HEM201 3.1 11.7 1.0 C4A A:HEM201 3.1 14.5 1.0 CD2 A:HIS64 3.1 13.8 1.0 CE1 A:HIS64 3.1 12.9 1.0 C1A A:HEM201 3.1 16.2 1.0 C1B A:HEM201 3.2 12.3 1.0 C4D A:HEM201 3.3 14.5 1.0 C1D A:HEM201 3.3 17.1 1.0 CHC A:HEM201 3.6 9.8 1.0 CHD A:HEM201 3.6 13.6 1.0 CHB A:HEM201 3.6 10.4 1.0 CHA A:HEM201 3.7 15.7 1.0 ND1 A:HIS93 4.1 14.0 1.0 C2C A:HEM201 4.2 9.9 1.0 CG A:HIS93 4.2 13.1 1.0 ND1 A:HIS64 4.2 11.4 1.0 CG A:HIS64 4.2 12.4 1.0 C3C A:HEM201 4.3 11.1 1.0 C3A A:HEM201 4.3 14.8 1.0 C2A A:HEM201 4.3 15.7 1.0 C3B A:HEM201 4.4 10.8 1.0 C2B A:HEM201 4.5 10.9 1.0 C2D A:HEM201 4.6 13.8 1.0 C3D A:HEM201 4.6 16.9 1.0 CG2 A:VAL68 4.7 9.0 1.0

J.-F.Du, W.Li, L.Li, G.-B.Wen, Y.-W.Lin, X.Tan. Regulating the Coordination State of A Heme Protein By A Designed Distal Hydrogen-Bonding Network Chemistryopen 2014.
ISSN: ESSN 2191-1363
DOI: 10.1002/OPEN.201402108