1LYB

crystal structures of native and inhibited forms of human cathepsin d: implications for lysosomal targeting and drug design

• Total interactions analyzed: 15
• Total true interactions: 8
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 208
  • Norm. En. per Res.: -7.2735
• 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	-418.9627	3.4852	-1097.41	-1512.8876	208	71	34	39874	1	28	33
A-I	-20.3558	0.0	-38.2185	-58.5743	20	8	4	1389	0	0	0
A-D	0.0	0.0	-6.693	-6.693	18	0	0	465	0	2	4
B-I	-9.9279	0.0	-37.9549	-47.8828	32	2	3	1728	0	0	0
B-D	0.0	0.0	-18.9293	-18.9293	24	0	0	843	0	2	5
C-D	-417.7121	-1.2976	-1075.05	-1494.0597	209	60	33	39406	2	27	32
C-J	-18.8538	0.0	-37.9117	-56.7655	19	4	3	1387	0	0	0
D-J	-14.1928	0.0	-38.1929	-52.3857	33	3	3	1753	0	0	0

Interface residues

• A-B: ALA118B, ALA128B, ALA129B, ALA138B, ALA13A, ALA175B, ALA204B, ALA52A, ARG112B, ARG141B, ARG171B, ARG335B, ASN145B, ASN146B, ASN153B, ASN38A, ASN60A, ASN70A, ASN9A, ASP12A, ASP132B, ASP152B, ASP161B, ASP172B, ASP174B, ASP187B, ASP231B, ASP289B, ASP323B, ASP33A, ASP50A, ASP75A, ASP90A, CYS27A, CYS46A, CYS53A, CYS96A, GLN113B, GLN121B, GLN14A, GLN157B, GLN162B, GLN176B, GLN258B, GLN89A, GLN97A, GLU111B, GLU117B, GLU180B, GLU18A, GLU5A, GLY106B, GLY107B, GLY116B, GLY123B, GLY133B, GLY136B, GLY178B, GLY179B, GLY17A, GLY184B, GLY185B, GLY1A, GLY20A, GLY22A, GLY233B, GLY322B, GLY327B, GLY35A, GLY71A, GLY79A, GLY81A, GLY85A, HIS45A, HIS56A, HIS57A, HIS77A, ILE124B, ILE127B, ILE134B, ILE142B, ILE164B, ILE19A, ILE21A, ILE229B, ILE311B, ILE320B, ILE326B, ILE3A, ILE44A, ILE51A, ILE55A, ILE76A, LEU135B, LEU148B, LEU154B, LEU159B, LEU169B, LEU181B, LEU183B, LEU236B, LEU292B, LEU303B, LEU321B, LEU39A, LEU48A, LEU49A, LEU7A, LEU83A, LEU87A, LYS109B, LYS120B, LYS130B, LYS158B, LYS189B, LYS293B, LYS47A, LYS58A, LYS69A, LYS8A, MET11A, MET137B, MET182B, MET307B, MET309B, PHE115B, PHE126B, PHE131B, PHE151B, PHE165B, PHE167B, PHE28A, PHE32A, PHE333B, PHE74A, PRO122B, PRO140B, PRO149B, PRO173B, PRO177B, PRO24A, PRO25A, PRO2A, PRO42A, PRO4A, PRO95A, SER143B, SER166B, SER170B, SER235B, SER295B, SER36A, SER37A, SER43A, SER61A, SER64A, SER73A, SER80A, SER82A, SER84A, SER88A, SER93A, THR119B, THR125B, THR186B, THR232B, THR234B, THR23A, THR291B, THR29A, THR331B, THR34A, THR66A, THR72A, THR91A, TRP206B, TRP40A, TRP54A, TYR10A, TYR139B, TYR15A, TYR168B, TYR16A, TYR190B, TYR205B, TYR59A, TYR67A, TYR78A, TYR86A, VAL108B, VAL110B, VAL114B, VAL144B, VAL147B, VAL150B, VAL160B, VAL230B, VAL238B, VAL294B, VAL30A, VAL31A, VAL324B, VAL340B, VAL41A, VAL68A, VAL6A, VAL92A, VAL94A
• A-I: ALA13A, ALA5I, ASN38A, ASP33A, GLN14A, GLY35A, GLY79A, GLY81A, HIS77A, ILE76A, SER36A, SER37A, SER80A, THR34A, TYR10A, TYR15A, TYR78A, VAL2I, VAL31A, VAL3I
• A-D: ALA273D, CYS96A, GLN97A, GLU18A, GLU266D, GLU5A, GLY17A, LEU271D, LEU7A, LYS267D, LYS8A, PRO272D, PRO287D, PRO4A, PRO95A, SER269D, THR270D, VAL6A
• B-I: ALA128B, ALA129B, ALA138B, ALA5I, ASP231B, ASP323B, GLU260B, GLY136B, GLY233B, GLY322B, ILE134B, ILE142B, ILE229B, ILE311B, ILE320B, LEU236B, LYS130B, MET307B, MET309B, PHE126B, PHE131B, SER143B, SER235B, SER315B, THR125B, THR232B, THR234B, TYR205B, VAL144B, VAL238B, VAL2I, VAL3I
• B-D: ALA175B, ALA216D, ALA250D, ALA273D, ASP174B, GLN176B, GLU180B, GLU266D, GLY106B, GLY178B, GLY218D, GLY252D, ILE251D, LEU219D, LEU271D, LYS189B, LYS249D, LYS267D, PRO173B, PRO177B, PRO272D, SER217D, THR270D, VAL215D
• C-D: ALA118D, ALA128D, ALA129D, ALA138D, ALA13C, ALA175D, ALA204D, ALA52C, ARG112D, ARG141D, ARG171D, ARG335D, ASN145D, ASN146D, ASN153D, ASN38C, ASN60C, ASN70C, ASN9C, ASP12C, ASP132D, ASP152D, ASP161D, ASP172D, ASP174D, ASP187D, ASP231D, ASP289D, ASP323D, ASP33C, ASP50C, ASP75C, ASP90C, CYS27C, CYS46C, CYS53C, CYS96C, GLN113D, GLN121D, GLN14C, GLN157D, GLN162D, GLN176D, GLN258D, GLN89C, GLN97C, GLU111D, GLU117D, GLU180D, GLU18C, GLU5C, GLY106D, GLY107D, GLY116D, GLY123D, GLY133D, GLY136D, GLY178D, GLY179D, GLY17C, GLY184D, GLY185D, GLY1C, GLY20C, GLY22C, GLY233D, GLY322D, GLY327D, GLY35C, GLY71C, GLY79C, GLY81C, GLY85C, HIS45C, HIS56C, HIS57C, HIS77C, ILE124D, ILE127D, ILE134D, ILE142D, ILE164D, ILE19C, ILE21C, ILE229D, ILE311D, ILE320D, ILE326D, ILE3C, ILE44C, ILE51C, ILE55C, ILE76C, LEU135D, LEU148D, LEU154D, LEU159D, LEU169D, LEU181D, LEU183D, LEU236D, LEU292D, LEU303D, LEU321D, LEU39C, LEU48C, LEU49C, LEU7C, LEU83C, LEU87C, LYS109D, LYS120D, LYS130D, LYS158D, LYS189D, LYS293D, LYS47C, LYS58C, LYS69C, LYS8C, MET11C, MET137D, MET182D, MET307D, MET309D, PHE115D, PHE126D, PHE131D, PHE151D, PHE165D, PHE167D, PHE28C, PHE32C, PHE333D, PHE74C, PRO122D, PRO140D, PRO149D, PRO173D, PRO177D, PRO24C, PRO25C, PRO2C, PRO42C, PRO4C, PRO95C, SER143D, SER166D, SER170D, SER235D, SER295D, SER36C, SER37C, SER43C, SER61C, SER64C, SER73C, SER80C, SER82C, SER84C, SER88C, SER93C, THR119D, THR125D, THR186D, THR232D, THR234D, THR23C, THR291D, THR29C, THR331D, THR34C, THR66C, THR72C, THR91C, TRP206D, TRP40C, TRP54C, TYR10C, TYR139D, TYR15C, TYR168D, TYR16C, TYR190D, TYR205D, TYR59C, TYR67C, TYR78C, TYR86C, VAL108D, VAL110D, VAL114D, VAL144D, VAL147D, VAL150D, VAL160D, VAL230D, VAL238D, VAL294D, VAL30C, VAL31C, VAL324D, VAL332D, VAL340D, VAL41C, VAL68C, VAL6C, VAL92C, VAL94C
• C-J: ALA13C, ALA5J, ASN38C, ASP33C, GLN14C, GLY35C, GLY79C, GLY81C, HIS77C, ILE76C, SER36C, SER37C, SER80C, THR34C, TYR15C, TYR78C, VAL2J, VAL31C, VAL3J
• D-J: ALA128D, ALA129D, ALA138D, ALA5J, ASP231D, ASP323D, GLN258D, GLU260D, GLY136D, GLY233D, GLY322D, ILE134D, ILE142D, ILE229D, ILE311D, ILE320D, LEU236D, LYS130D, MET307D, MET309D, PHE126D, PHE131D, SER143D, SER235D, SER315D, THR125D, THR232D, THR234D, TYR205D, VAL144D, VAL238D, VAL2J, VAL3J