1YM2

crystal structure of human beta secretase complexed with nvp-aur200

• Total interactions analyzed: 15
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-Z
  • Int. Res.: 58
  • Norm. En. per Res.: -2.4757
• Hub Node: A(3)

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	-20.3437	40.3004	-133.391	-113.4343	68	3	2	5444	0	21	27
A-C	-22.2005	27.3912	-182.134	-176.9433	108	3	6	8538	4	26	21
A-X	-26.8015	0.0	-98.2336	-125.0351	58	8	3	4208	0	0	0
B-X	0.0	0.0	-0.0005	-0.0005	2	0	0	1	0	0	0
B-Y	-25.9403	0.0	-115.331	-141.2713	58	6	3	4252	0	0	0
C-Z	-36.5593	0.0	-107.029	-143.5883	58	8	3	4234	0	0	0

Interface residues

• A-B: ALA358B, ARG128A, ARG64A, ARG7B, ASN385A, ASN5B, ASP106A, ASP130A, ASP131A, ASP180B, ASP4B, CYS155B, CYS359B, GLN153B, GLN73A, GLU104A, GLU1B, GLU310B, GLU364B, GLU77A, GLU79A, GLY171B, GLY172B, GLY186B, GLY66A, GLY74A, GLY78A, GLY90B, HIS181B, HIS360B, HIS362B, HIS45A, HIS89B, ILE102A, ILE175B, LEU183B, LEU63A, LEU6B, LEU80A, LYS107A, LYS65A, LYS75A, MET2B, PHE-1B, PHE108A, PRO129A, PRO70A, PRO88B, SER-2B, SER105A, SER132A, SER173B, SER182B, SER357B, THR103A, THR185B, THR72A, TRP76A, TYR184B, TYR68A, TYR71A, VAL0B, VAL312B, VAL356B, VAL361B, VAL3B, VAL67A, VAL69A
• A-C: 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, GLY186A, GLY210A, GLY210C, GLY372A, GLY372C, ILE208A, ILE208C, ILE248A, ILE248C, ILE279A, ILE279C, ILE283A, LEU213A, LEU213C, LEU301A, LEU301C, LEU377A, LEU377C, LYS214A, LYS214C, LYS246A, LYS246C, LYS249A, LYS249C, PHE280A, PHE280C, PHE365A, PHE365C, PHE374A, PHE374C, PRO276A, PRO276C, PRO281A, PRO281C, PRO302C, PRO373A, PRO373C, SER247A, SER247C, SER252A, SER252C, SER253A, SER253C, SER284A, SER284C, SER295A, SER295C, THR254A, THR254C, THR274C, THR275C, THR292C, THR299A, THR299C, THR367A, THR367C, THR376A, THR376C, TRP189C, TRP277A, TRP277C, TYR286A, TYR286C, VAL206C, VAL282A, VAL282C, VAL356A, VAL356C, VAL370A, VAL370C, VAL375A, VAL375C
• A-X: ALA122A, ALA127A, ALA335A, ARG128A, ARG235A, ARG307A, ASN233A, ASN37A, ASP228A, ASP32A, GLN12A, GLN326A, GLN73A, GLU125A, GLY11A, GLY120A, GLY13A, GLY230A, GLY334A, GLY34A, GLY74A, ILE110A, ILE118A, ILE126A, ILE226A, LEU2X, LEU30A, LYS107A, LYS224A, LYS75A, LYS9A, MET3X, PHE108A, PHE109A, PRO70A, SER10A, SER113A, SER229A, SER325A, SER327A, SER35A, SER36A, THR231A, THR232A, THR329A, THR33A, THR72A, TRP115A, TRP197A, TYR123A, TYR14A, TYR198A, TYR68A, TYR71A, VAL31A, VAL332A, VAL5X, VAL69A
• B-X: ARG7B, VAL5X
• B-Y: ALA122B, ALA127B, ALA335B, ARG128B, ARG235B, ARG307B, ASN233B, ASN37B, ASP228B, ASP32B, GLN12B, GLN326B, GLN73B, GLU125B, GLY11B, GLY120B, GLY13B, GLY230B, GLY334B, GLY34B, GLY74B, ILE110B, ILE118B, ILE126B, ILE226B, LEU2Y, LEU30B, LYS107B, LYS224B, LYS75B, LYS9B, MET3Y, PHE108B, PHE109B, PRO70B, SER10B, SER113B, SER229B, SER325B, SER327B, SER35B, SER36B, THR231B, THR232B, THR329B, THR33B, THR72B, TRP115B, TRP197B, TYR123B, TYR14B, TYR198B, TYR68B, TYR71B, VAL31B, VAL332B, VAL5Y, VAL69B
• C-Z: ALA122C, ALA127C, ALA335C, ARG128C, ARG235C, ARG307C, ASN233C, ASN37C, ASP228C, ASP32C, GLN12C, GLN326C, GLN73C, GLU125C, GLY11C, GLY120C, GLY13C, GLY230C, GLY334C, GLY34C, GLY74C, ILE110C, ILE118C, ILE126C, ILE226C, LEU2Z, LEU30C, LYS107C, LYS224C, LYS75C, LYS9C, MET3Z, PHE108C, PHE109C, PRO70C, SER10C, SER113C, SER229C, SER325C, SER327C, SER35C, SER36C, THR231C, THR232C, THR329C, THR33C, THR72C, TRP115C, TRP197C, TYR123C, TYR14C, TYR198C, TYR68C, TYR71C, VAL31C, VAL332C, VAL5Z, VAL69C