Table 1.

Selected distances (top) and angles (bottom) of the Av3MDO-3HPA complex (PDB accession code 6XB9) as compared with optimized DFT models of the iron active bound to 3HPA and 3MPA

Selected geometric parameters	6XB9	Fe(III) 3HPA2−	Fe(III) 3HPA1−	Fe(III) 3MPA	Fe(II) 3HPA2−	Fe(II) 3HPA1−	Fe(II) 3MPA
RMSDa	-	0.382	0.248	0.417	0.517	0.357	0.547
Distance (Å)
Fe-O/S distance (Å)	2.16	1.87	2.23	2.32	1.91	2.26	2.33
Fe-O(carb)b (Å)	2.17	2.14	1.97	2.08	2.55	2.25	2.51
Fe-Cl (Å)	2.36	2.36	2.28	2.36	2.60	2.38	2.47
Fe-His(Ave)	2.16	2.18	2.13	2.20	2.17	2.15	2.19
Fe-H90	2.15	2.17	2.17	2.19	2.18	2.16	2.20
Fe-H92	2.16	2.20	2.08	2.21	2.18	2.11	2.22
Fe-H142	2.16	2.17	2.13	2.19	2.16	2.19	2.15
Angles $\angle$ (°)
Fe-O/S-Cα	92.5	120.6	113.0	96.7	117.7	111.6	98.4
H90-Fe-Cl	175.7	171.8	174.0	169.3	169.6	171.5	166.3
H92-Fe-O/S	171.1	177.9	174.1	171.9	168.2	179.3	175.9
O(carb)-Fe-O/S	101.1	92.1	85.1	96.4	82.6	88.6	88.8
3HPA/3MPA C1-C2-C3	114.6	116.9	115.6	119.3	116.5	117.8	117.6

The 3HPA-inhibitor was modeled as both the protonated and deprotonated alcohol (3HPA¹⁻ and 3HPA²⁻) for comparison.

^aHydrogens and all constrained atoms were excluded from RMSD calculations.

^bFe-O_(carb) designates the distance separating the Fe(III)-site from the 3HPA (or 3MPA) carboxylate O-atom.