Table 2 Molecular mechanic properties of the retrieved variants included in p20-B30.2/SPRY complex
From: Dynamic disequilibrium-based pathogenicity model in mutated pyrin’s B30.2 domain—Casp1/p20 complex
Variants | Clinical pathogenicity | IT. | Binding affinity ∆G ∆∆G Kcal/mol | Kd [M] ∆Kd | HYD | SAS Unbound | ∆SAS | RMSD (A°)/∆RMSD | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
SASr | SASs | SASr | SASs | |||||||||
WILD (ref.) | −9.5 | 1E−7 | Ref.=118.493 | |||||||||
Lys671 (W) | Novel | nearby | −3.9 | 54.9 | 52.9 | −2.1 | −3.2 | |||||
Met671 (M) | −9.7↑ | −0.2 | 8.2E−8↓ | −1.8E−8 | 1.9↑↑ | 52.8 | 49.7 | |||||
Ser703 (W) | Novel | int. | −0.8 | 37.3 | 27.5 | 16.8 | 20.3 | |||||
Ile703 (M) | −10.2↑↑ | −0.7 | 3.4E−8↓↓ | −6.6E−8 | 4.5↑↑ | 54.1↑↑ | 47.8↑↑ | 144.072/25.579 ↑↑ | ||||
Leu710 (W) | Novel | nearby | 3.8 | 142.3 | 120.7 | −30.6 | −40.7 | |||||
Pro710 (M) | −9.3↓ | 0.2 | 1.5E−7↑ | 0.5E−7 | −1.6↓↓ | 111.7↓↓ | 80.0↓↓ | 118.458/−0.035 | ||||
Val726 (W) | Pathogenic | nearby | 4.2 | 84.4 | 70.9 | −26.3 | −33.2 | |||||
Ala726 (M) | −9.3↓ | 0.2 | 1.5E−7↑ | 0.5E−7 | 1.8↓ | 58.1↓ | 37.7↓↓ | 118.470/−0.023 | ||||
Ala744 (W) | Likely | nearby | 1.8 | 66.6 | 38.2 | 14.5 | 18.7 | |||||
Ser744 (M) | pathogenic | −10.3↑↑ | −0.8 | 2.7E−8↓↓ | −7.3E−8 | −0.8↓ | 81.1↑ | 56.9↑ | 118.509/0.016 | |||
Mut. pattern | ||||||||||||
744+726 | −10.1↑↑ | −0.6 | 3.9E−8↓↓ | −6.1E−8 | 118.489/−0.004 | |||||||
+710 | −10.1↑↑ | −0.6 | 3.9E−8↓↓ | −6.1E−8 | 118.458/−0.035 | |||||||
+703 | −10.7↑↑ | −1.2 | 1.3E−8↓↓ | −8.7E−8 | 118.499/0.006 | |||||||
+671 | −10.9↑↑ | −1.4 | 1.1E−8↓↓ | −8.9E−8 | ||||||||