3HPT

crystal structure of human fxa in complex with (s)-2-cyano-1-(2- methylbenzofuran-5-yl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl) azepan-3-yl)guanidine

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 71
  • Norm. En. per Res.: -3.3846
• 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	-45.6458	-16.3858	398.493	336.4615	87	21	3	9979	0	16	19
A-D	-56.4755	-35.2927	-148.539	-240.3072	71	8	4	6128	3	25	20
B-D	-10.2989	-14.2728	-77.5467	-102.1184	50	1	0	3499	0	13	19
C-D	-43.9204	-14.8323	425.526	366.7733	84	18	3	9337	0	16	20

Interface residues

• A-B: ALA119B, ALA121B, ALA128B, ALA152A, ALA163A, ARG115B, ARG125B, ARG153A, ARG202B, ARG245B, ARG71B, ASN117B, ASN133A, ASP126B, ASP132A, ASP135A, ASP137A, ASP205B, ASP239B, ASP24B, CYS122B, CYS129A, CYS136A, CYS140A, CYS149A, CYS151A, CYS164A, CYS172A, CYS22B, CYS27B, GLN138A, GLN175A, GLU124B, GLU142A, GLU178A, GLU26B, GLU49B, GLY134A, GLY154A, GLY168A, GLY173A, GLY25B, HIS141A, ILE137B, ILE238B, ILE46B, LEU123B, LEU131B, LEU177A, LEU235B, LEU47B, LYS127A, LYS162A, LYS174A, LYS204B, LYS23B, MET116B, MET157B, MET242B, PHE114B, PHE139A, PHE203B, PHE208B, PHE50B, PRO120B, PRO124B, PRO169A, PRO171A, PRO28B, SER130A, SER130B, SER150A, SER48B, THR113B, THR131B, THR176A, THR206B, TRP127B, TRP29B, TYR155A, TYR170A, TYR207B, TYR51B, VAL118B, VAL148A, VAL200B, VAL209B
• A-D: ALA104D, ALA56D, ALA61D, ARG126A, ARG143D, ARG222D, ARG63D, ASN120A, ASN133A, ASN145A, ASN35D, ASN92D, ASN97A, ASP102D, ASP132A, ASP135A, CYS121A, CYS129A, CYS58D, GLN144A, GLN192D, GLN61D, GLN96A, GLU107A, GLU117A, GLU122A, GLU142A, GLU143A, GLU147D, GLU217D, GLU36D, GLU86D, GLU97D, GLY118A, GLY216D, GLY218D, HIS57D, HIS91D, ILE89D, LEU106D, LEU123A, LEU128A, LEU131A, LEU59D, LYS119A, LYS127A, LYS62D, LYS90D, LYS96D, PHE116A, PHE124A, PHE174D, PHE41D, PHE64D, PHE94D, PRO94A, SER130A, SER146A, SER173D, SER93A, THR125A, THR95D, THR98D, TRP215D, TYR108A, TYR60D, TYR99D, VAL147A, VAL85D, VAL87D, VAL88D
• B-D: ALA183B, ARG107D, ARG165B, ARG240D, ARG245D, ASN166B, ASN92D, ASP164B, CYS168B, CYS182B, GLN133B, GLN178B, GLU129B, GLU86D, GLY246D, HIS199B, ILE176B, ILE89D, LEU131B, LEU170B, LEU247D, LYS134B, LYS169B, LYS230B, LYS243D, MET131B, MET180B, MET242D, PHE181B, PHE203B, PHE50D, PRO161B, PRO248D, SER130B, SER167B, SER241D, THR131B, THR132B, THR135B, THR177B, THR201B, THR210B, THR244D, TRP237D, TYR162B, TYR225B, TYR51D, VAL163B, VAL87D, VAL88D
• C-D: ALA119D, ALA121D, ALA128D, ALA152C, ALA163C, ARG115D, ARG125D, ARG153C, ARG202D, ARG245D, ASN117D, ASN133C, ASP126D, ASP132C, ASP135C, ASP137C, ASP205D, ASP239D, ASP24D, CYS122D, CYS129C, CYS136C, CYS140C, CYS149C, CYS151C, CYS164C, CYS172C, CYS22D, CYS27D, GLN138C, GLN175C, GLU124D, GLU142C, GLU178C, GLU26D, GLU49D, GLY134C, GLY154C, GLY168C, GLY173C, GLY25D, HIS141C, ILE137D, ILE46D, LEU123D, LEU131C, LEU131D, LEU177C, LEU235D, LEU47D, LYS162C, LYS174C, LYS204D, LYS23D, LYS243D, MET116D, MET157D, MET242D, PHE114D, PHE139C, PHE203D, PHE208D, PRO120D, PRO124D, PRO169C, PRO171C, PRO28D, SER130C, SER130D, SER150C, SER48D, THR113D, THR131D, THR176C, THR206D, TRP127D, TRP29D, TYR155C, TYR170C, TYR207D, VAL118D, VAL148C, VAL200D, VAL209D