3ZRM

identification of 2-(4-pyridyl)thienopyridinones as gsk- 3beta inhibitors

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-X
  • Int. Res.: 66
  • Norm. En. per Res.: -4.3161
• Hub Node: A(2)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-26.1802	-98.2437	-201.825	-326.2488	93	9	2	9119	7	23	42
A-X	-29.0407	-23.1314	-232.689	-284.8611	66	15	17	9950	1	16	12
B-Y	-21.1434	-20.2109	-217.017	-258.3713	66	14	18	9617	0	13	12

Interface residues

• A-B: ALA298A, ALA298B, ALA313A, ALA313B, ALA315A, ALA315B, ALA334B, ALA336A, ALA336B, ALA374A, ALA374B, ARG306A, ARG306B, ARG308A, ARG308B, ARG319A, ARG319B, ARG344A, ARG344B, ARG383A, ARG383B, ASN370A, ASN370B, ASP341A, ASP341B, ASP345A, ASP345B, CYS317A, CYS317B, GLU312A, GLU312B, GLU333A, GLU333B, GLU342A, GLU342B, HIS299A, HIS299B, HIS337A, HIS337B, ILE314A, ILE314B, ILE376A, ILE376B, ILE378A, LEU316A, LEU316B, LEU329A, LEU329B, LEU373A, LEU373B, LEU377A, LEU377B, LYS159A, LYS159B, LYS297A, LYS297B, LYS303A, LYS303B, PHE305A, PHE305B, PHE339A, PHE339B, PHE340A, PHE340B, PRO300A, PRO300B, PRO307A, PRO307B, PRO310A, PRO310B, PRO311A, PRO311B, PRO371A, PRO371B, PRO372A, PRO372B, PRO379A, PRO380A, PRO380B, SER318A, SER318B, SER338A, SER338B, THR302A, THR302B, THR309A, THR309B, THR375A, THR375B, TRP301A, TRP301B, VAL304A, VAL304B
• A-X: ALA216X, ALA231A, ARG201X, ARG218X, ARG219X, ARG220A, ARG223A, ARG278A, ASN211X, ASN285A, ASN287A, ASP260A, ASP264A, GLN204X, GLN205X, GLN265A, GLN295A, GLU215X, GLU226A, GLU268A, GLU290A, GLY210X, GLY230A, GLY262A, GLY274A, HIS200X, HIS221X, ILE213X, ILE228A, ILE269A, ILE270A, ILE281A, ILE296A, LEU202X, LEU203X, LEU206X, LEU208X, LEU212X, LEU220X, LEU227A, LEU266A, LYS214X, LYS271A, LYS292A, LYS297A, MET284A, PHE229A, PHE291A, PHE293A, PRO199X, PRO225A, PRO276A, PRO294A, SER209X, SER215A, SER261A, THR275A, THR277A, THR289A, TYR288A, TYR323A, VAL207X, VAL217X, VAL263A, VAL267A, VAL272A
• B-Y: ALA216Y, ALA231B, ARG201Y, ARG218Y, ARG219Y, ARG220B, ARG223B, ARG278B, ASN211Y, ASN285B, ASN287B, ASP260B, ASP264B, GLN204Y, GLN205Y, GLN265B, GLN295B, GLU215Y, GLU226B, GLU268B, GLU290B, GLY210Y, GLY230B, GLY262B, GLY274B, HIS221Y, ILE213Y, ILE228B, ILE269B, ILE270B, ILE281B, ILE296B, LEU202Y, LEU203Y, LEU206Y, LEU208Y, LEU212Y, LEU220Y, LEU227B, LEU266B, LYS214Y, LYS271B, LYS292B, LYS297B, MET284B, PHE229B, PHE291B, PHE293B, PRO225B, PRO276B, PRO294B, SER209Y, SER215B, SER222Y, SER261B, THR232B, THR275B, THR277B, THR289B, TYR288B, TYR323B, VAL207Y, VAL217Y, VAL263B, VAL267B, VAL272B