2F3F

crystal structure of the bace complex with bdf488, a macrocyclic inhibitor

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 102
  • Norm. En. per Res.: -1.7953
• Hub Node: A(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	-11.2487	62.3194	-108.29	-57.2193	50	4	1	4026	0	18	22
A-C	-21.0948	28.6876	-190.714	-183.1212	102	4	6	8743	4	27	21

Interface residues

• A-B: ALA358B, ARG128A, ARG64A, ASN5B, ASP106A, ASP130A, ASP180B, ASP4B, CYS359B, GLN153B, GLU104A, GLU1B, GLU77A, GLU79A, GLY186B, GLY66A, GLY74A, GLY78A, HIS181B, HIS360B, HIS362B, HIS89B, ILE102A, ILE175B, LEU183B, LEU80A, LYS107A, LYS65A, LYS75A, MET2B, PHE108A, PHE47B, PRO129A, PRO70A, PRO88B, SER105A, SER132A, SER173B, SER182B, SER187B, SER46B, THR103A, THR185B, TRP76A, TYR184B, TYR68A, VAL3B, VAL48B, VAL67A, VAL69A
• A-C: ALA243A, ALA250A, ALA250C, ALA251A, ALA251C, ALA368A, ALA368C, ALA369A, ALA369C, ARG205A, ARG205C, ARG297A, ARG297C, ARG366A, ARG366C, ASN209A, ASN209C, ASN278A, ASN278C, ASN293A, ASN293C, ASP212A, ASP212C, ASP363A, ASP363C, GLN211A, GLN211C, GLN294A, GLN294C, GLU207A, GLU207C, GLU255A, GLU255C, GLU364A, GLU364C, GLU371A, GLU371C, GLY210A, GLY210C, GLY372A, GLY372C, ILE208A, ILE208C, ILE248A, ILE248C, ILE279A, ILE279C, ILE300C, LEU213A, LEU301A, LEU301C, LEU377A, LEU377C, LYS214A, LYS214C, LYS246A, LYS246C, LYS249A, LYS249C, PHE280A, PHE280C, PHE365A, PHE365C, PHE374A, PHE374C, PRO276A, PRO276C, PRO281A, PRO281C, PRO302A, PRO302C, PRO373A, PRO373C, SER247A, SER247C, SER252A, SER252C, SER253A, SER253C, SER284A, SER284C, SER295A, SER295C, THR254A, THR254C, THR292C, THR299A, THR299C, THR367A, THR367C, THR376A, THR376C, TRP189C, TRP277A, TRP277C, TYR286A, TYR286C, VAL206A, VAL282A, VAL282C, VAL375A, VAL375C