2I78

crystal structure of human dipeptidyl peptidase iv (dpp iv) complexed with abt-341, a cyclohexene-constrained phenethylamine inhibitor

• Total interactions analyzed: 6
• Total true interactions: 2
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 196
  • Norm. En. per Res.: -4.4705
• 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	-74.5596	-136.6446	-663.661	-874.8652	196	22	9	24059	6	53	39
C-D	-63.5137	-135.2758	-677.432	-876.2214	196	26	9	24145	7	53	38

Interface residues

• A-B: ALA259A, ALA259B, ALA261A, ALA261B, ALA652A, ALA652B, ALA654A, ALA654B, ALA717A, ALA717B, ALA722A, ALA722B, ALA732A, ALA732B, ALA747A, ALA747B, ARG253A, ARG253B, ARG658A, ARG658B, ARG684A, ARG684B, ARG691A, ASP243A, ASP243B, ASP663A, ASP663B, ASP725A, ASP725B, ASP729A, ASP729B, ASP737A, ASP737B, GLN247A, GLN247B, GLN714A, GLN714B, GLN715A, GLN715B, GLN718A, GLN718B, GLN731A, GLN731B, GLN749A, GLN749B, GLN761A, GLN761B, GLU232A, GLU237A, GLU237B, GLU244A, GLU244B, GLU660A, GLU660B, GLU738A, GLU738B, GLY260A, GLY260B, 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, LYS50B, 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
• C-D: ALA259C, ALA259D, ALA261C, ALA261D, ALA652C, ALA652D, ALA654C, ALA654D, ALA717C, ALA717D, ALA722C, ALA722D, ALA732C, ALA732D, ALA747C, ALA747D, ARG253C, ARG253D, ARG658C, ARG658D, ARG684C, ARG684D, ASP243C, ASP243D, ASP663C, ASP663D, ASP725C, ASP725D, ASP729C, ASP729D, ASP737C, ASP737D, GLN247C, GLN247D, GLN714C, GLN714D, GLN715C, GLN715D, GLN718C, GLN718D, GLN731C, GLN731D, GLN749C, GLN749D, GLN761C, GLN761D, GLU232D, GLU237C, GLU237D, GLU244C, GLU244D, GLU660C, GLU660D, GLU738C, GLU738D, GLY260C, GLY260D, GLY705C, GLY727C, GLY727D, HIS704C, HIS704D, HIS712C, HIS712D, HIS748C, HIS748D, HIS750C, HIS750D, HIS754C, HIS754D, HIS757C, HIS757D, ILE236C, ILE236D, ILE703C, ILE703D, ILE719C, ILE719D, ILE742C, ILE742D, ILE751C, ILE751D, LEU235C, LEU235D, LEU246C, LEU246D, LEU701C, LEU701D, LEU702C, LEU702D, LEU723C, LEU723D, LYS250C, LYS250D, LYS258C, LYS258D, LYS50C, LYS50D, LYS721C, LYS721D, MET689C, MET689D, MET733C, MET733D, MET755C, MET755D, PHE240C, PHE240D, PHE713C, PHE713D, PHE730C, PHE730D, PHE758C, PHE758D, PRO234C, PRO234D, PRO249C, PRO249D, PRO255C, PRO255D, PRO257C, PRO257D, PRO655C, PRO655D, PRO674C, PRO674D, SER239C, SER239D, SER242C, SER242D, SER245C, SER245D, SER657C, SER657D, SER664C, SER664D, SER690C, SER690D, SER716C, SER716D, SER720C, SER720D, SER744C, SER744D, SER745C, SER745D, THR251C, THR251D, THR687C, THR687D, THR706C, THR706D, THR736C, THR736D, THR746C, THR746D, THR753C, THR753D, TRP659C, TRP659D, TRP734C, TRP734D, TYR238C, TYR238D, TYR241C, TYR241D, TYR248C, TYR248D, TYR256C, TYR256D, TYR661C, TYR661D, TYR662C, TYR662D, TYR683C, TYR683D, TYR700C, TYR700D, TYR735C, TYR735D, VAL233C, VAL233D, VAL252C, VAL252D, VAL254C, VAL254D, VAL262C, VAL262D, VAL688C, VAL688D, VAL724C, VAL724D, VAL726C, VAL726D, VAL728C, VAL728D