Iron in PDB 7s6s: Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit DBL1

The structure of Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit DBL1, PDB code: 7s6s was solved by J.C.Johns, R.Banerjee, M.M.Semonis, K.Shi, H.Aihara, J.D.Lipscomb, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	73.67 / 1.98
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	102.73, 105.71, 299.21, 90, 90, 90
R / Rfree (%)	15.4 / 18.9

The binding sites of Iron atom in the Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit DBL1 (pdb code 7s6s). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit DBL1, PDB code: 7s6s:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit DBL1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit DBL1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:26.9 occ:1.00 O A:HOH729 2.0 27.6 1.0 OE1 A:GLU114 2.1 27.0 1.0 OE1 A:GLU144 2.1 24.9 1.0 O1 A:BEZ607 2.1 31.6 1.0 O A:HOH716 2.2 26.9 1.0 ND1 A:HIS147 2.3 21.2 1.0 CE1 A:HIS147 3.0 21.7 1.0 CD A:GLU114 3.1 25.6 1.0 C A:BEZ607 3.1 32.6 1.0 CD A:GLU144 3.1 26.1 1.0 FE A:FE602 3.4 28.2 1.0 OE2 A:GLU114 3.4 28.1 1.0 CG A:HIS147 3.4 21.6 1.0 OE2 A:GLU144 3.5 29.8 1.0 O2 A:BEZ607 3.5 31.2 1.0 CB A:HIS147 3.9 21.1 1.0 OE1 A:GLU243 4.0 43.2 1.0 NE2 A:HIS147 4.2 22.6 1.0 C1 A:BEZ607 4.3 31.3 1.0 CG A:GLU114 4.4 24.4 1.0 CD2 A:HIS147 4.4 21.6 1.0 CG A:GLU144 4.5 22.5 1.0 C2 A:BEZ607 4.5 30.0 1.0 CE1 A:HIS246 4.5 27.0 1.0 CA A:GLU144 4.6 20.8 1.0 OE2 A:GLU243 4.6 30.8 1.0 CB A:GLU114 4.7 22.3 1.0 ND1 A:HIS246 4.7 25.4 1.0 CD A:GLU243 4.7 37.3 1.0 CA A:GLU114 4.8 24.5 1.0 CB A:GLU144 4.8 20.6 1.0 CG1 A:VAL239 4.8 24.2 1.0

Iron binding site 2 out of 4 in the Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit DBL1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit DBL1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:28.2 occ:1.00 O A:HOH729 2.0 27.6 1.0 O2 A:BEZ607 2.2 31.2 1.0 OE2 A:GLU209 2.2 32.6 1.0 OE2 A:GLU243 2.2 30.8 1.0 OE2 A:GLU144 2.2 29.8 1.0 ND1 A:HIS246 2.2 25.4 1.0 CE1 A:HIS246 3.0 27.0 1.0 C A:BEZ607 3.1 32.6 1.0 CD A:GLU243 3.1 37.3 1.0 CD A:GLU209 3.1 33.1 1.0 CD A:GLU144 3.2 26.1 1.0 O1 A:BEZ607 3.2 31.6 1.0 CG A:HIS246 3.4 25.4 1.0 OE1 A:GLU243 3.4 43.2 1.0 FE A:FE601 3.4 26.9 1.0 OE1 A:GLU144 3.4 24.9 1.0 CG A:GLU209 3.6 26.4 1.0 CB A:HIS246 3.8 26.6 1.0 OE1 A:GLU209 4.2 33.0 1.0 NE2 A:HIS246 4.2 26.8 1.0 CD2 A:HIS246 4.4 25.6 1.0 C1 A:BEZ607 4.5 31.3 1.0 O A:HOH716 4.5 26.9 1.0 CG A:GLU243 4.5 33.5 1.0 CG A:GLU144 4.6 22.5 1.0 NE2 A:GLN140 4.6 33.5 1.0 CE1 A:HIS147 4.8 21.7 1.0 CB A:GLU209 4.8 24.9 1.0 CG A:GLN140 4.9 23.0 1.0 ND1 A:HIS147 4.9 21.2 1.0 C6 A:BEZ607 5.0 29.5 1.0 CD A:GLN140 5.0 28.4 1.0

Iron binding site 3 out of 4 in the Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit DBL1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit DBL1 within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe601 b:27.9 occ:1.00 OE1 E:GLU114 2.0 28.9 1.0 OE1 E:GLU144 2.0 27.6 1.0 O2 E:BEZ606 2.0 30.5 1.0 O E:HOH730 2.1 24.3 1.0 O E:HOH710 2.2 26.3 1.0 ND1 E:HIS147 2.2 22.6 1.0 CD E:GLU114 3.0 28.4 1.0 C E:BEZ606 3.1 30.9 1.0 CD E:GLU144 3.1 28.9 1.0 CE1 E:HIS147 3.1 21.3 1.0 OE2 E:GLU114 3.3 29.2 1.0 CG E:HIS147 3.4 23.1 1.0 OE2 E:GLU144 3.4 28.8 1.0 O1 E:BEZ606 3.5 32.0 1.0 FE E:FE602 3.5 30.4 1.0 CB E:HIS147 3.8 21.0 1.0 OE1 E:GLU243 4.0 43.9 1.0 C1 E:BEZ606 4.3 29.9 1.0 NE2 E:HIS147 4.3 22.4 1.0 CG E:GLU114 4.3 27.9 1.0 CD2 E:HIS147 4.4 20.9 1.0 CG E:GLU144 4.4 26.0 1.0 C6 E:BEZ606 4.5 31.7 1.0 CB E:GLU114 4.6 26.2 1.0 CA E:GLU144 4.6 21.4 1.0 OE2 E:GLU243 4.6 39.3 1.0 CE1 E:HIS246 4.7 24.2 1.0 CA E:GLU114 4.7 25.9 1.0 CD E:GLU243 4.7 40.9 1.0 CB E:GLU144 4.8 22.9 1.0 ND1 E:HIS246 4.9 24.1 1.0 CB E:ALA117 4.9 17.7 1.0 CG1 E:VAL239 4.9 23.0 1.0

Iron binding site 4 out of 4 in the Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit DBL1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit DBL1 within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe602 b:30.4 occ:1.00 O E:HOH730 2.0 24.3 1.0 O1 E:BEZ606 2.1 32.0 1.0 OE2 E:GLU243 2.1 39.3 1.0 OE2 E:GLU209 2.2 32.2 1.0 OE2 E:GLU144 2.2 28.8 1.0 ND1 E:HIS246 2.2 24.1 1.0 CE1 E:HIS246 3.0 24.2 1.0 C E:BEZ606 3.1 30.9 1.0 CD E:GLU243 3.1 40.9 1.0 CD E:GLU209 3.2 31.4 1.0 CD E:GLU144 3.2 28.9 1.0 O2 E:BEZ606 3.3 30.5 1.0 CG E:HIS246 3.4 25.5 1.0 OE1 E:GLU243 3.4 43.9 1.0 OE1 E:GLU144 3.5 27.6 1.0 FE E:FE601 3.5 27.9 1.0 CG E:GLU209 3.7 27.8 1.0 CB E:HIS246 3.9 27.2 1.0 OE1 E:GLU209 4.2 37.7 1.0 NE2 E:HIS246 4.2 25.6 1.0 CD2 E:HIS246 4.4 24.2 1.0 C1 E:BEZ606 4.4 29.9 1.0 CG E:GLU243 4.5 37.3 1.0 CG E:GLU144 4.5 26.0 1.0 NE2 E:GLN140 4.5 31.8 1.0 O E:HOH710 4.6 26.3 1.0 CG E:GLN140 4.8 24.7 1.0 CE1 E:HIS147 4.8 21.3 1.0 CB E:GLU209 4.9 29.2 1.0 CD E:GLN140 4.9 28.5 1.0 ND1 E:HIS147 4.9 22.6 1.0 C2 E:BEZ606 4.9 31.2 1.0

J.C.Jones, R.Banerjee, M.M.Semonis, K.Shi, H.Aihara, J.D.Lipscomb. X-Ray Crystal Structures of Methane Monooxygenase Hydroxylase Complexes with Variants of Its Regulatory Component: Correlations with Altered Reaction Cycle Dynamics. Biochemistry 2021.
ISSN: ISSN 0006-2960
PubMed: 34910460
DOI: 10.1021/ACS.BIOCHEM.1C00673