2G94

crystal structure of beta-secretase bound to a potent and highly selective inhibitor.

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 27
  • Norm. En. per Res.: -2.9544
• 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-D	-54.8	0.0	-189.265	-244.065	84	10	0	6459	0	21	20
B-C	-41.1341	-13.3023	-181.394	-235.8304	84	9	0	6436	0	22	20
C-D	0.0	-39.0424	-40.7254	-79.7678	27	2	0	1511	5	7	2

Interface residues

• A-D: ALA250A, ALA250D, ALA251A, ALA251D, ARG205A, ARG205D, ARG297A, ARG297D, ARG366A, ARG366D, ASN209A, ASN209D, ASN278A, ASN278D, ASN293A, ASN293D, ASP212A, ASP212D, ASP363A, ASP363D, GLN211A, GLN211D, GLN294A, GLN294D, GLU207A, GLU207D, GLU255A, GLU255D, GLU364A, GLU364D, GLU371A, GLU371D, GLY210A, GLY210D, GLY372A, GLY372D, ILE208A, ILE208D, ILE279A, ILE279D, LEU213A, LEU213D, LYS214A, LYS214D, LYS246A, LYS246D, PHE280A, PHE280D, PHE365A, PHE365D, PHE374A, PHE374D, PRO276A, PRO276D, PRO281A, PRO281D, PRO373A, PRO373D, SER247A, SER247D, SER252A, SER252D, SER253A, SER253D, SER295A, SER295D, THR254A, THR254D, THR274A, THR274D, THR367A, THR367D, THR376A, THR376D, TRP277A, TRP277D, TYR286A, TYR286D, VAL204A, VAL204D, VAL282A, VAL282D, VAL375A, VAL375D
• B-C: ALA250B, ALA250C, ALA251B, ALA251C, ARG205B, ARG205C, ARG297B, ARG297C, ARG366B, ARG366C, ASN209B, ASN209C, ASN278B, ASN278C, ASN293B, ASN293C, ASP212B, ASP212C, ASP363B, ASP363C, GLN211B, GLN211C, GLN294B, GLN294C, GLU207B, GLU207C, GLU255B, GLU255C, GLU364B, GLU364C, GLU371B, GLU371C, GLY210B, GLY210C, GLY372B, GLY372C, ILE208B, ILE208C, ILE279B, ILE279C, LEU213B, LEU213C, LYS214B, LYS214C, LYS246B, LYS246C, PHE280B, PHE280C, PHE365B, PHE365C, PHE374B, PHE374C, PRO276B, PRO276C, PRO281B, PRO281C, PRO373B, PRO373C, SER247B, SER247C, SER252B, SER252C, SER253B, SER253C, SER295B, SER295C, THR254B, THR254C, THR274B, THR274C, THR367B, THR367C, THR376B, THR376C, TRP277B, TRP277C, TYR286B, TYR286C, VAL204B, VAL204C, VAL282B, VAL282C, VAL375B, VAL375C
• C-D: ALA313C, ASN92D, ASP311C, ASP317C, ASP318C, CYS269C, CYS319C, GLN143D, GLN271C, GLN316C, GLY177D, HIS145D, LEU140D, LEU267C, LYS142D, PRO147D, SER315C, THR144D, THR314C, THR94D, TRP270C, VAL141D, VAL146D, VAL268C, VAL312C, VAL93D, VAL95D