1Q9M

three dimensional structures of pde4d in complex with roliprams and implication on inhibitor selectivity

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 26
  • Norm. En. per Res.: -6.4772
• Hub Node: A(3)

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	-31.0699	-60.2745	-179.256	-270.6004	94	11	4	7748	4	23	6
A-C	-57.0166	-128.1855	-183.119	-368.3211	109	18	0	7027	8	59	80
A-D	-23.5608	-101.6078	-43.2377	-168.4063	26	9	0	1264	10	22	7
B-C	-4.7762	-47.8686	-27.7964	-80.4412	22	6	0	1156	4	22	7
B-D	-50.2877	-141.1677	-190.796	-382.2514	116	12	0	7636	11	67	81
C-D	-38.1016	-70.4815	-179.678	-288.2612	83	10	4	7427	4	22	6

Interface residues

• A-B: ALA220A, ALA220B, ALA235A, ALA235B, ARG257A, ARG257B, ARG261A, ARG261B, ARG350A, ASN214A, ASN214B, ASN216A, ASN216B, ASN224A, ASN224B, ASN231A, ASN231B, ASP225A, ASP225B, ASP266A, ASP266B, GLN210A, GLN210B, GLN242A, GLN242B, GLN258A, GLN258B, GLU218A, GLU218B, GLU230A, GLU230B, GLU353A, GLU353B, GLY237A, GLY237B, GLY351A, HIS232A, HIS232B, HIS233A, HIS233B, ILE199A, ILE199B, ILE213A, ILE213B, ILE265A, ILE265B, LEU212B, LEU219A, LEU219B, LEU221A, LEU221B, LEU229A, LEU229B, LEU234A, LEU234B, LEU240B, LEU241A, LEU241B, LEU269A, LEU269B, LYS239A, LYS239B, LYS254A, LYS254B, LYS255A, LYS262A, LYS262B, LYS275A, LYS275B, MET222A, MET222B, MET352A, MET352B, PHE211B, PHE238A, PHE238B, SER217A, SER217B, SER226A, SER226B, SER227A, SER227B, THR215A, THR215B, TYR223A, TYR223B, VAL228A, VAL228B, VAL236A, VAL236B, VAL264A, VAL264B, VAL268A, VAL268B
• A-C: ALA155A, ALA155C, ALA220A, ALA220C, ALA235A, ALA235C, ARG116A, ARG116C, ARG342A, ARG342C, ARG346A, ARG346C, ARG348A, ARG348C, ARG350A, ARG350C, ASN115A, ASN115C, ASN214A, ASN214C, ASN216A, ASN216C, ASN245A, ASN245C, ASP140A, ASP140C, ASP151A, ASP151C, ASP156A, ASP156C, ASP203A, ASP203C, ASP345A, ASP345C, CYS246A, CYS246C, GLN242A, GLN242C, GLU150A, GLU150C, GLU218A, GLU218C, GLU243A, GLU243C, GLU244A, GLU244C, GLU349A, GLU349C, GLY114A, GLY114C, GLY351A, GLY351C, HIS152A, HIS152C, HIS154A, HIS154C, HIS232A, HIS232C, ILE143A, ILE143C, ILE213A, ILE213C, ILE79A, LEU146A, LEU146C, LEU149A, LEU149C, LEU212A, LEU212C, LEU219A, LEU219C, LEU221A, LEU221C, LEU240A, LEU240C, LYS239A, LYS239C, MET147A, MET147C, MET222A, MET222C, MET352A, MET352C, PHE211A, PHE211C, PRO205A, PRO205C, SER113A, SER113C, SER217A, SER217C, THR119A, THR119C, THR144A, THR144C, THR148A, THR148C, THR215A, THR215C, TYR145A, TYR145C, TYR153A, TYR153C, VAL157A, VAL157C, VAL207A, VAL207C, VAL236A, VAL236C
• A-D: ARG257A, ARG257D, ASN245A, ASN245D, GLN242A, GLN242D, GLN250A, GLN250D, GLN258A, GLN258D, GLU218A, GLU218D, GLU243A, GLU243D, GLU244A, GLU244D, LEU221A, LEU241D, LYS239A, LYS239D, LYS254A, LYS254D, MET222A, MET222D, THR253A, THR253D
• B-C: ARG257B, ARG257C, ASN245B, ASN245C, CYS246B, GLN242B, GLN242C, GLN258B, GLU218B, GLU218C, GLU243B, GLU243C, GLU244B, GLU244C, LEU221C, LYS239B, LYS239C, LYS254B, LYS254C, MET222B, MET222C, THR144B
• B-D: ALA155B, ALA155D, ALA220B, ALA220D, ALA235B, ALA235D, ARG116B, ARG116D, ARG342B, ARG342D, ARG346B, ARG346D, ARG348B, ARG348D, ARG350B, ARG350D, ASN115B, ASN115D, ASN214B, ASN214D, ASN216B, ASN216D, ASN245B, ASN245D, ASP140B, ASP140D, ASP151B, ASP151D, ASP156B, ASP156D, ASP203B, ASP203D, ASP345B, ASP345D, CYS246B, CYS246D, GLN242B, GLN242D, GLU150B, GLU150D, GLU218B, GLU218D, GLU243B, GLU243D, GLU244B, GLU244D, GLU349B, GLU349D, GLU87D, GLY114B, GLY114D, GLY351B, GLY351D, GLY83D, HIS152B, HIS152D, HIS154B, HIS154D, HIS232B, HIS232D, HIS361B, ILE143B, ILE143D, ILE213B, ILE213D, ILE354B, ILE79D, LEU146B, LEU146D, LEU149B, LEU149D, LEU212B, LEU212D, LEU219B, LEU219D, LEU221B, LEU221D, LEU240B, LEU240D, LYS239B, LYS239D, LYS85D, MET147B, MET147D, MET222B, MET222D, MET352B, MET352D, PHE211B, PHE211D, PRO205B, PRO205D, PRO80D, SER113B, SER113D, SER217B, SER217D, THR119B, THR119D, THR144B, THR144D, THR148B, THR148D, THR215B, THR215D, TYR145B, TYR145D, TYR153B, TYR153D, VAL157B, VAL157D, VAL207B, VAL207D, VAL236B, VAL236D, VAL84D
• C-D: ALA220C, ALA220D, ALA235C, ALA235D, ARG257C, ARG257D, ARG261C, ARG261D, ASN214C, ASN214D, ASN216C, ASN216D, ASN224C, ASN224D, ASN231C, ASN231D, ASP225C, ASP225D, ASP266C, ASP266D, GLN210C, GLN242C, GLN242D, GLN258C, GLN258D, GLU218C, GLU218D, GLU230C, GLU230D, GLY237D, HIS232C, HIS232D, HIS233C, HIS233D, ILE199D, ILE213C, ILE213D, ILE265C, ILE265D, LEU212C, LEU219C, LEU219D, LEU221C, LEU221D, LEU229C, LEU229D, LEU234C, LEU234D, LEU240D, LEU241C, LEU241D, LEU269C, LEU269D, LYS239C, LYS239D, LYS254C, LYS254D, LYS262C, LYS262D, MET222C, MET222D, MET352C, PHE211C, PHE238C, PHE238D, SER217C, SER217D, SER226C, SER226D, SER227C, SER227D, THR215C, THR215D, TYR223C, TYR223D, VAL228C, VAL228D, VAL236C, VAL236D, VAL264C, VAL264D, VAL268C, VAL268D