3BPF

crystal structure of falcipain-2 with its inhibitor, e64

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 74
  • Norm. En. per Res.: -3.2713
• 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	-2.1531	9.9345	-54.9112	-47.1297	49	1	0	2043	5	20	27
A-C	-18.0297	-24.9486	-149.172	-192.1502	69	9	4	6117	3	20	20
A-D	-28.7089	-37.162	-176.208	-242.079	74	7	4	6889	3	23	20
B-D	-10.7718	-12.6801	-55.0759	-78.5278	37	0	0	2626	1	8	8

Interface residues

• A-B: ALA151A, ALA157A, ALA20B, ARG12B, ASN134B, ASN16B, ASN173A, ASN204A, ASN38A, ASP154A, ASP155A, ASP170A, ASP18B, ASP221B, CYS168A, CYS39A, GLN171A, GLN209A, GLN36A, GLU138B, GLU14B, GLU15B, GLU167A, GLU222B, GLU5B, GLY13B, GLY169A, GLY224B, HIS174A, HIS19B, LEU172A, LEU225B, LYS135B, LYS137B, LYS160A, LYS196B, LYS37A, LYS9B, PHE142B, PHE158A, PHE17B, SER153A, SER223B, TRP206A, TRP210A, TYR159A, TYR198B, VAL150A, VAL152A
• A-C: ALA110A, ALA56C, ARG118A, ARG141C, ARG213C, ARG25C, ASN112A, ASN115A, ASN217C, ASN60C, ASN77A, ASN81A, ASP117A, ASP23C, ASP72A, ASP91A, CYS114A, CYS73A, CYS80A, GLN208C, GLN209C, GLU212C, GLU52C, GLU69A, GLU94A, GLY207C, GLY211C, GLY214C, GLY29C, GLY79A, GLY82A, GLY83A, HIS27C, ILE116A, ILE201C, ILE57C, ILE63C, LEU113A, LEU26C, LEU62C, LEU70A, LEU95A, LYS122A, LYS160C, LYS184C, LYS203C, LYS61C, LYS76A, PHE215C, PHE75A, PRO111A, PRO32C, SER28C, SER53C, SER74A, THR31C, THR64C, TRP210C, TRP24C, TRP43A, TYR104A, TYR199C, TYR22C, TYR78A, VAL107A, VAL179C, VAL30C, VAL33C, VAL71A
• A-D: ALA110D, ALA44D, ALA56A, ARG118D, ARG213A, ARG25A, ASN112D, ASN115D, ASN217A, ASN60A, ASN77D, ASN81D, ASN87D, ASP117D, ASP23A, ASP72D, ASP91D, CYS114D, CYS73D, CYS80D, GLN208A, GLN209A, GLN68D, GLU161A, GLU212A, GLU52A, GLU69D, GLU90D, GLU94D, GLY162A, GLY207A, GLY211A, GLY214A, GLY29A, GLY79D, GLY82D, GLY83D, HIS27A, ILE116D, ILE201A, ILE57A, ILE63A, ILE93D, LEU113D, LEU26A, LEU62A, LEU70D, LEU95D, LYS122D, LYS160A, LYS184A, LYS203A, LYS61A, LYS76D, PHE215A, PHE75D, PRO111D, PRO32A, SER28A, SER53A, SER74D, THR31A, THR64A, TRP210A, TRP24A, TRP43D, TYR104D, TYR199A, TYR22A, TYR55A, TYR78D, VAL30A, VAL33A, VAL71D
• B-D: ALA151D, ARG227D, ASN173D, ASN188B, ASN86D, ASP133D, ASP170D, ASP234D, CYS168D, CYS229D, GLN171D, GLU167D, GLU185B, GLU195B, GLY169D, GLY194B, GLY230D, ILE186B, ILE85D, LEU172D, LEU190B, LEU231D, LEU84D, LYS192B, LYS193B, LYS196B, LYS228D, PHE236D, PRO189B, SER149D, SER153D, THR191B, THR233D, TYR78D, VAL150D, VAL152D, VAL187B