Table 1 GSK-3β/peptide and intrapeptide contacts along the MD trajectories.

The numbers in parentheses indicate the percentage of time that the contact is maintained along the trajectory. Only contacts exceeding 10% of the trajectory are listed. Contacts to Lys and Arg are to their positively charged groups except when Lyshydr and Arghydr are listed, which detail contacts to the hydrophobic part of these side chains. Intrapeptide contacts are listed in italics.

Residue in
peptide
Contacts in
trajectory 1:
L807
Contacts in
trajectory 2:
L807
Contacts in
trajectory 1:
DpL807
Contacts in
trajectory 2:
DpL807
Contacts in
trajectory 3:
DpL807
Contacts in
trajectory 1:
DpHSF-1
Contacts in
trajectory 2:
DpHSF-1
Lys1Tyr216-PO3 (95)
S256 (11)
Tyr216-PO3 (100)Tyr216-PO3 (98)Glu211 (77)
Ser10(p) (100)
Ser6(p) (91)
Ser10(p) (100)
Tyr216-PO3 (99)
Lys1hydrVal180 (24)Pro7 (75)
Glu2Tyr221 (12)Arg92 (23)
Ala3/Glu3Ser66 (11)
Pro7 (15)
Pro8(18)
Pro5(16)Ile217 (80)
Pro5 (50)
Ser66 (8)
Phe67 (8)
Pro4Tyr216ring (26)Ile217 (39)
Ser203 (86)
Pro8 (52)Phe67 (73)
Phe93 (19)
Pro8 (29)
Pro5Ser66 (10)
Ser219 (14)
Ala3 (16)Val214 (22)
Tyr216ring (17)
Ala3 (50)
Pro7 (5)
Pro8 (8)
Pro7 (10)
Pro8 (89)
Phe67 (45)
Phe93 (57)
Pro8 (25)
Ser6/Ser6(p)ATP Pγ (72)
Asp181 (87)
Lys183 (77)
Lys203 (50)
ATP Pγ (93)
Asp181 (50)
Lys183 (100)
Ser219 (98)
Lys94 (91)
Arg96 (100)
Arg180 (100)
Lys205 (100)
Arg96 (100)
Arg180 (100)
Lys205 (100)
Arg96 (100)
Arg180 (86)
Lys205 (99)
Lys1 (91)
Lys183 (98)Lys183 (92)
Gln185 (40)
Ser219 (27)
Pro7Ile217 (64)
Tyr216ring (71)
Ala3 (15)
Ile217 (82)
Tyr216ring (98)
Pro5 (5)
Pro11 (92)
Phe67 (11)
Phe93 (90)
Pro5 (10)
Arg96hydr (44)Tyr216ring (98)
Ile217 (15)
Lys1hydr (75)
Tyr216ring (99)
Ile217 (45)
Pro8Phe67 (22)
Ala3 (18)
Val214 (55)
Pro5 (8)
Arg92hydr (54)
Phe93 (40)
Pro4 (52)
Pro5 (89)
Phe67 (45)
Val87(27)
Phe93 (97)
Pro4 (29)
Pro5 (25)
Gln9Arg96 (99)
Arg180 (78)
Arg96 (98)
Arg180 (56)
Pro212 (27)Lys205 (89)Arg92 (75)
Phe93 (75)
Arg96 (89)
Arg180 (34)
Arg96 (74)
Arg180 (65)
Ser10(p)Arg96 (98)
Arg180 (100) Lys205 (98)
Arg96 (100)
Arg180 (100) Lys205 (99)
Lys94 (88)
Arg205 (100)
Asn213 (68)
Lys94 (100)
Lys205 (100)
Lys1 (100)
Arg92 (20)
Arg96 (100)
Lys205 (100)
Lys1 (100)
Arg96 (94)
Arg180 (100)
Lys205 (100)
Arg96 (97)
Arg180 (100)
Lys205 (99)
Pro11Pro7 (92)Arg92hydr (11)Lys94hydr (32)