Table 2 Geometrical features of the optimized model complexes of the reaction mechanism for the tungsten containing nitrate reductase
From: Effect of molybdenum and tungsten on the reduction of nitrate in nitrate reductase, a DFT study
Crystal structure | Reduced complexa 1b | Oxidized complexb 2b | Oxidized complexc 3b | Reduced complex 4b | Educt complex 5b | Transition state 6b | Product complex 7b | |
|---|---|---|---|---|---|---|---|---|
W–S1 (Ǻ) | 2.405 | 2.397 | 2.417 | 2.439 | 2.369 | 2.363 | 2.428 | 2.455 |
W–S2 (Ǻ) | 2.537 | 2.377 | 2.423 | 2.432 | 2.334 | 2.335 | 2.419 | 2.442 |
W–S3 (Ǻ) | 2.395 | 2.373 | 2.414 | 2.549 | 2.337 | 2.337 | 2.424 | 2.562 |
W–S4 (Ǻ) | 2.484 | 2.388 | 2.412 | 2.424 | 2.371 | 2.369 | 2.457 | 2.428 |
W–OAsp (Ǻ) | 1.97 | 2.122 | 2.113 | 2.040 | 1.980 | 1.986 | 2.079 | 2.076 |
W–Owat/OH/O1 (Ǻ) | 1.874 | 2.286 | 1.973 | 1.764 | – | – | – | – |
W–O (Ǻ) | – | – | – | – | – | – | 1.942 | 1.757 |
O–NO2 − (Ǻ) | – | – | – | – | – | 1.310 | 1.638 | – |
OAsp–Owat/1 (Ǻ) | 1.596 | 2.392 | 2.439 | 2.647 | – | – | – | 2.747 |
OAsp–W–Owat/OH/1(°) | 49.0 | 65.6 | 73.2 | 87.9 | – | – | – | 91.2 |
S1–S2–S3–S4(°) | −18.3 | −6.3 | 20.2 | −42.1 | 1.3 | 1.2 | 7.6 | −42.4 |