3OC0

structure of human dpp-iv with hts hit (2s,3s,11bs)-3-butyl-9,10- dimethoxy-1,3,4,6,7,11b-hexahydro-2h-pyrido[2,1-a]isoquinolin-2- ylamine

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 199
  • Norm. En. per Res.: -4.18
• Hub Node: A(1)

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	-63.5924	-132.6661	-635.564	-831.8225	199	20	9	23814	9	53	38

Interface residues

• A-B: ALA259A, ALA259B, ALA261A, ALA261B, ALA652A, ALA652B, ALA654A, ALA654B, ALA717A, ALA717B, ALA722A, ALA722B, ALA732A, ALA732B, ALA747A, ALA747B, ARG253A, ARG253B, ARG318A, ARG658A, ARG658B, ARG684A, ARG684B, ASN263A, ASN263B, ASP243A, ASP243B, ASP663A, ASP663B, ASP725A, ASP725B, ASP729A, ASP729B, ASP737A, ASP737B, GLN247A, GLN247B, GLN714A, GLN714B, GLN715A, GLN715B, GLN718A, GLN718B, GLN731A, GLN731B, GLN749A, GLN749B, GLN761A, GLU232A, GLU237A, GLU237B, GLU244A, GLU244B, GLU660A, GLU660B, GLU668A, GLU738A, GLU738B, GLY260A, GLY260B, GLY705A, GLY705B, GLY727A, GLY727B, HIS704A, HIS704B, HIS712A, HIS712B, HIS748A, HIS748B, HIS750A, HIS750B, HIS754A, HIS754B, HIS757A, HIS757B, ILE236A, ILE236B, ILE703A, ILE703B, ILE719A, ILE719B, ILE742A, ILE742B, ILE751A, ILE751B, LEU235A, LEU235B, LEU246A, LEU246B, LEU701A, LEU701B, LEU702A, LEU702B, LEU723A, LEU723B, LYS250A, LYS250B, LYS258A, LYS258B, LYS50A, LYS721A, LYS721B, MET689A, MET689B, MET733A, MET733B, MET755A, MET755B, PHE240A, PHE240B, PHE713A, PHE713B, PHE730A, PHE730B, PHE758A, PHE758B, PRO234A, PRO234B, PRO249A, PRO249B, PRO255A, PRO255B, PRO257A, PRO257B, PRO655A, PRO655B, PRO674A, PRO674B, SER239A, SER239B, SER242A, SER242B, SER245A, SER245B, SER657A, SER657B, SER664A, SER664B, SER690A, SER690B, SER716A, SER716B, SER720A, SER720B, SER744A, SER744B, SER745A, SER745B, THR251A, THR251B, THR687A, THR687B, THR706A, THR706B, THR736A, THR736B, THR746A, THR746B, THR753A, THR753B, TRP659A, TRP659B, TRP734A, TRP734B, TYR238A, TYR238B, TYR241A, TYR241B, TYR248A, TYR248B, TYR256A, TYR256B, TYR661A, TYR661B, TYR662A, TYR662B, TYR683A, TYR683B, TYR700A, TYR700B, TYR735A, TYR735B, VAL233A, VAL233B, VAL252A, VAL252B, VAL254A, VAL254B, VAL262A, VAL262B, VAL688A, VAL688B, VAL724A, VAL724B, VAL726A, VAL726B, VAL728A, VAL728B