3G0G

crystal structure of dipeptidyl peptidase iv in complex with a pyrimidinone inhibitor 3

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 202
  • Norm. En. per Res.: -4.6697
• Hub Node: B(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	-120.7837	-129.5444	-692.951	-943.2792	202	19	8	24198	11	54	39
B-C	-32.0891	-40.5635	-134.071	-206.7236	67	6	0	5002	4	26	28
B-D	0.0	-13.7955	-11.3325	-25.128	23	0	0	1006	1	16	13

Interface residues

• A-B: ALA259A, ALA259B, ALA261A, ALA261B, ALA652A, ALA652B, ALA654A, ALA654B, ALA717A, ALA717B, ALA722A, ALA722B, ALA732A, ALA732B, ALA747A, ALA747B, ARG253A, ARG253B, ARG318A, ARG318B, ARG658A, ARG658B, ARG684A, ARG684B, ASP243A, ASP243B, ASP663A, ASP663B, ASP725A, ASP725B, ASP729A, ASP729B, ASP737A, ASP737B, GLN247A, GLN247B, GLN714A, GLN714B, GLN715A, GLN715B, GLN718A, GLN718B, GLN731A, GLN731B, GLN749A, GLN749B, GLN761A, GLN761B, GLU232B, GLU237A, GLU237B, GLU244A, GLU244B, GLU660A, GLU660B, GLU668A, GLU668B, GLU738A, GLU738B, GLY260A, GLY260B, 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, LYS50B, LYS696B, 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, THR667A, 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
• B-C: ALA499B, ARG40B, ARG492B, ASN369C, ASN487B, ASN506B, ASP367C, ASP390C, ASP393C, ASP413C, ASP438C, ASP496B, ASP501B, CYS385C, CYS394C, GLN388C, GLN435C, GLN505B, GLU421C, GLU521C, GLY400C, GLY490B, HIS35B, HIS36B, HIS37B, HIS383C, HIS38B, ILE389C, ILE397C, ILE434C, ILE518C, LEU410C, LEU415C, LEU436C, LEU477B, LEU491B, LEU500B, LEU504B, LYS391C, LYS399C, LYS41B, LYS441C, LYS489B, LYS502B, MET503B, PHE371C, PHE387C, PHE396C, SER370C, SER39B, SER412C, SER437C, SER498B, THR365C, THR395C, THR398C, THR401C, THR440C, TRP402C, TYR372C, TYR386C, TYR414C, TYR417C, TYR439C, TYR53B, VAL442C, VAL507B
• B-D: ASN377B, ASP393B, ASP535D, GLU378B, GLU379B, GLU421B, GLY400B, GLY617D, LYS399B, LYS513D, LYS536D, LYS538D, LYS539D, LYS615D, MET616D, PHE396B, PHE618D, SER537D, THR395B, THR401B, THR440B, TRP402B, TYR439B