. 2014 Aug 13;10(9):3871–3884. doi: 10.1021/ct5005214

Table 2. Tabulation of Various [4Fe–4S] Cluster Distances (in Å) Obtained from Geometry Optimizations of Various Protonation Conformers of an Active Site Model of the Oxidized IspH System^a.

cluster distances	exp³²	RO^–P^–E^H	RO^–P^HE^H	RO^HP^–E^–	RO^HP^HE^–	RO^HP^–E^H	RO^HP^HE^H
Fe1–S1	2.344	2.275	2.281	2.218	2.215	2.200	2.209
Fe1–S2	2.393	2.351	2.351	2.301	2.298	2.282	2.280
Fe1–S3	2.364	2.378	2.370	2.328	2.317	2.319	2.313
Fe2–S1	2.217	2.340	2.347	2.323	2.324	2.328	2.333
Fe2–S2	2.186	2.212	2.213	2.203	2.201	2.206	2.210
Fe2–S4	2.181	2.385	2.380	2.362	2.359	2.357	2.353
Fe3–S1	2.319	2.328	2.330	2.313	2.317	2.305	2.305
Fe3–S3	2.281	2.240	2.239	2.236	2.237	2.240	2.238
Fe3–S4	2.306	2.377	2.372	2.357	2.350	2.361	2.360
Fe4–S2	2.308	2.321	2.322	2.314	2.319	2.326	2.325
Fe4–S3	2.217	2.320	2.323	2.320	2.324	2.322	2.326
Fe4–S4	2.276	2.279	2.280	2.245	2.242	2.241	2.242
Fe2–S_C12	2.283	2.305	2.303	2.263	2.258	2.256	2.257
Fe3–S_C197	2.285	2.314	2.306	2.283	2.274	2.275	2.271
Fe4–S_C96	2.264	2.321	2.314	2.295	2.290	2.295	2.291
Fe1–Fe2	2.792	2.815	2.822	2.692	2.674	2.681	2.692
Fe1–Fe3	2.780	2.757	2.747	2.676	2.656	2.643	2.641
Fe1–Fe4	2.820	2.752	2.728	2.672	2.658	2.645	2.631
Fe2–Fe3	2.717	2.764	2.762	2.752	2.738	2.797	2.797
Fe2–Fe4	2.694	2.767	2.770	2.729	2.723	2.729	2.730
Fe3–Fe4	2.749	2.751	2.755	2.719	2.720	2.722	2.725

For comparison, the corresponding bond lengths from the IspH:HMBPP crystal structure are given.³²

Table 2. Tabulation of Various [4Fe–4S] Cluster Distances (in Å) Obtained from Geometry Optimizations of Various Protonation Conformers of an Active Site Model of the Oxidized IspH Systema.