Table 7.
Differences in interactions common to Phe56 mutants in free U1A protein simulations compared to wild type (>50% in at least two of the mutants)
| Residues | Positions | Type of interaction | Difference | ||
|---|---|---|---|---|---|
| Phe56Ala | Phe56Leu | Phe56Trp | |||
| Asn16 – Met82 | β1 to β4 | VDW | + 66% | + 50% | + 67% |
| Asn16 – Arg83 | β1 to β4 | H-bond (N of Arg83 – O of Asn16) | + 77% | + 40% | + 51% |
| Asn16 – Arg83 | β1 to β4 | VDW | + 81% | + 52% | + 66% |
| Glu19 – Gly53 | loop 1 to loop 3 | VDW | + 52% | + 51% | |
| Ser29 – Tyr78 | helix A to loop 5 | H-bond (OH of Tyr78 – OG of Ser29) | − 65% | − 62% | |
| Ala32 – Gln36 | helix A | H-bond (NE2 of Gln36 – O of Ala32) | − 81% | − 80% | − 82% |
| Ala32 – Gln36 | helix A | VDW | − 82% | − 79% | − 83% |
| Ile33 – Gln36 | helix A | H-bond (NE2 of Gln36 – O of Ile33) | + 79% | + 77% | + 76% |
| Ser46 – Gln54 | loop 3 | VDW | + 95% | + 54% | |
| Ser46 – Met97 | loop 3 to helix C | VDW | + 62% | + 62% | |
| Arg47 – Met51 | loop 3 | VDW | − 94% | − 93% | − 40% |
| Ser48 – Met51 | loop 3 | H-bond (N of Ser48 – O of Met51) | − 85% | − 85 % | − 29% |
| Leu49 – Met51 | loop 3 | VDW | + 82% | + 83% | |
| Leu49 – Arg52 | loop 3 | VDW | + 83% | + 75% | |
| Thr66 – Tyr86 | helix B to β4 | H-bond (OH of Tyr86 – OG1 of Thr66) | + 92% | + 63% | + 97% |