3IVI

design and synthesis of potent bace-1 inhibitors with cellular activity: structure-activity relationship of p1 substituents

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 58
  • Norm. En. per Res.: -1.3775
• 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	0.0	46.1541	-123.421	-77.2669	71	0	1	5108	0	21	22
B-C	0.0	39.4804	-119.377	-79.8966	58	1	2	4875	0	21	23

Interface residues

• A-B: ALA333B, ALA419B, ARG125A, ARG189A, ASN223B, ASN66B, ASP167A, ASP191A, ASP192A, ASP241B, ASP284A, ASP65B, CYS216B, CYS420B, GLN214B, GLU138A, GLU140A, GLU165A, GLU62B, GLY127A, GLY135A, GLY139A, GLY233B, GLY247B, GLY95A, HIS106A, HIS150B, HIS242B, HIS421B, HIS423B, ILE163A, ILE187A, ILE236B, ILE240B, ILE287A, ILE447A, LEU141A, LEU222B, LEU244B, LYS126A, LYS136A, LYS168A, LYS285A, MET63B, PHE169A, PHE220B, PHE60B, PRO131A, PRO190A, PRO221B, SER166A, SER234B, SER243B, SER389A, SER418B, SER59B, THR133A, THR164A, THR246B, THR390A, TRP137A, TRP258A, TYR129A, TYR132A, TYR245B, TYR259A, VAL128A, VAL130A, VAL393A, VAL61B, VAL64B
• B-C: ALA333C, ALA419C, ARG125B, ARG189B, ASN66C, ASP167B, ASP191B, ASP192B, ASP241C, ASP65C, CYS216C, CYS420C, GLN134B, GLN214C, GLU138B, GLU140B, GLU165B, GLU62C, GLY127B, GLY135B, GLY139B, GLY232C, GLY233C, GLY247C, HIS106B, HIS150C, HIS242C, HIS421C, HIS423C, ILE163B, ILE236C, ILE240C, ILE447B, LEU141B, LEU244C, LYS126B, LYS136B, LYS168B, MET63C, PHE169B, PHE60C, PRO131B, PRO190B, SER166B, SER193B, SER234C, SER243C, SER59C, THR164B, THR246C, TRP137B, TYR129B, TYR132B, TYR245C, VAL128B, VAL130B, VAL61C, VAL64C