Structural and Thermodynamic Studies of Synuclein Proteins Related to Parkinson’s Disease: - Metallic Systems: A Quantum Chemist's Perspective - page 62

TABLE 2.6
Intramolecular Hydrogen Bonds Present in A53T α -Synuclein in Gas-Phase and in Aqueous Solution

Gas Phase Aqueous Solution

Donor Acceptor Z PMF (kJ/mol) Donor Acceptor Z PMF (kJ/mol)

Gln109.(HE21) Asp115.(OD2) 1.0000 0.0000.(±0) Gln134.(HE21) Glu137.(OE1) 0.0615 8.7754.(±4.0539)

Gln134.(HE22) Glu137.(O) 1.0000 0.0000.(±0) Lys10.(HZ3) Glu13.(OE2) 0.3449 2.9905.(±1.4471)

Gln99.(HE22) Glu126.(OE2) 0.9995 0.0002.(±0.0003) Lys43.(HZ1) Glu35.(OE1) 0.3647 2.9946.(±1.7460)

Glu130.(HN) Glu131.(OE1) 1.0000 0.0000.(±0) Lys80.(HZ3) Glu83.(OE1) 0.1374 5.4411 .(± 4.3100)

Lys102.(HZ1) Glu105.(OE1) 1.0000 0.0000 .(± 0 ) Lys102.(HZ1) Glu104.(OE1) 0.0666 9.0837.(±4.4800)

Lys102.(HZ2) Gln109.(O) 1.0000 0.0000.(±0) Thr22.(HG1) Ala18.(O) 0.5546 1.5725 .(± 0.3242)

Lys102.(HZ3) Glu110.(OE2) 1.0000 0.0000.(±0) Thr33.(HG1) Ala29.(O) 0.5040 1.9060 .(± 0.9341)

Lys12.(HZ1) Glu13.(OE2) 1.0000 0.0000.(±0) Thr44.(HG1) Val40.(O) 0.6859 1.0400.(±1.1320)

Lys12.(HZ2) Ser9.(O) 1.0000 0.0000.(±0) Thr53.(HG1) Val49.(O) 0.9100 0.2466.(±0.0703)

Lys12.(HZ3) Ser9.(OG) 0.9970 0.0013.(±0.0031) Thr54.(HG1) Hse50.(O) 0.6824 0.9840 .(± 0.3268)

Lys21.(HZ2) Gln24.(OE1) 1.0000 0.0000.(±0) Thr59.(HG1) Val55.(O) 0.7041 0.9514.(±0.4146)

Lys21.(HZ3) Glu28.(OE1) 1.0000 0.0000.(±0) Thr64.(HG1) Lys60.(O) 0.8860 0.3280 .(± 0.3679)

Lys23.(HZ1) Glu20.(OE2) 1.0000 0.0000.(±0) Thr75.(HG1) Val71.(O) 0.7121 0.9174 .(± 0.2481)