3BWK

crystal structure of falcipain-3 with its inhibitor, k11017

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 77
  • Norm. En. per Res.: -3.0242
• 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	0.0	5.0755	-7.3286	-2.253	21	0	0	466	0	6	12
A-C	0.0	-2.2723	-211.128	-213.4003	76	3	2	6796	0	6	5
A-D	-5.1969	-10.0702	-102.385	-117.6521	91	2	3	5293	0	26	37
B-C	-4.6355	6.943	-90.818	-88.5105	92	1	3	4930	0	27	35
B-D	-4.4948	-7.5234	-220.848	-232.8662	77	5	2	6892	0	6	5
C-D	0.0	0.0	-4.2986	-4.2986	22	0	0	459	0	4	5

Interface residues

• A-B: ARG127A, ARG127B, ASP111A, ASP111B, ASP112A, ASP112B, ASP218A, ASP218B, GLN110A, GLN110B, GLU121A, GLU121B, LEU119A, LEU119B, PRO114A, PRO114B, PRO120A, PRO120B, TYR115B, VAL116A, VAL116B
• A-C: ALA166A, ALA166C, ALA46A, ALA46C, ARG169A, ARG169C, ASN118A, ASN118C, ASN213A, ASN213C, ASN87A, ASN87C, ASP163A, ASP163C, ASP164A, ASP164C, ASP218A, ASP218C, ASP44A, ASP44C, CYS48A, CYS48C, CYS89A, CYS89C, GLN45A, GLN45C, GLU121A, GLU176A, GLU176C, GLY170A, GLY170C, GLY171C, GLY175A, GLY175C, GLY216A, GLY216C, GLY220A, GLY220C, GLY49A, GLY49C, GLY88A, GLY88C, GLY91A, GLY91C, HIS183A, HIS183C, LEU119A, LEU119C, LEU47A, LEU47C, PHE165A, PHE165C, PHE167A, PHE167C, PRO120A, PRO120C, SER117A, SER117C, SER162A, SER162C, SER214A, SER214C, SER50A, SER50C, TRP215A, TRP215C, TRP219A, TRP219C, TYR168A, TYR168C, TYR173A, TYR173C, TYR90A, TYR90C, VAL116A, VAL116C
• A-D: ALA30A, ALA65A, ALA65D, ALA70A, ALA70D, ARG169A, ARG169D, ARG34A, ARG34D, ASN226A, ASP111A, ASP111D, ASP112D, ASP194A, ASP218A, ASP218D, ASP27A, ASP32A, ASP32D, ASP44D, GLN110A, GLN110D, GLU130D, GLU221A, GLU221D, GLU61D, GLY170A, GLY170D, GLY171A, GLY191A, GLY216D, GLY220A, GLY220D, GLY222A, GLY222D, GLY223A, GLY223D, GLY37A, GLY37D, GLY38A, GLY38D, HIS36A, HIS36D, ILE210A, ILE29A, ILE66A, ILE66D, LEU35A, LEU35D, LEU71A, LEU71D, LEU73A, LEU73D, LYS193A, LYS43A, LYS43D, LYS68D, LYS69A, LYS69D, MET192A, MET203A, PHE172A, PHE72D, PRO114D, PRO41A, PRO41D, SER109D, SER217A, SER217D, SER62D, THR40A, THR40D, TRP219A, TRP219D, TRP33A, TRP33D, TYR115D, TYR132D, TYR168A, TYR190A, TYR208A, TYR224A, TYR224D, TYR31A, TYR64D, VAL116D, VAL188A, VAL39A, VAL39D, VAL42A, VAL42D
• B-C: ALA30B, ALA65B, ALA65C, ALA70B, ALA70C, ARG169B, ARG169C, ARG34B, ARG34C, ASN129C, ASN226B, ASP111B, ASP111C, ASP112C, ASP194B, ASP218B, ASP218C, ASP27B, ASP32B, ASP32C, ASP44C, GLN110B, GLN110C, GLU130C, GLU221B, GLU221C, GLU61C, GLY170B, GLY171B, GLY191B, GLY216C, GLY220B, GLY220C, GLY222B, GLY222C, GLY223B, GLY223C, GLY37B, GLY37C, GLY38B, GLY38C, HIS36B, HIS36C, ILE195B, ILE210B, ILE29B, ILE66B, ILE66C, LEU35B, LEU35C, LEU71B, LEU71C, LEU73B, LEU73C, LYS193B, LYS193C, LYS43B, LYS43C, LYS68B, LYS68C, LYS69B, LYS69C, MET192B, PHE172B, PHE72C, PRO114C, PRO41B, PRO41C, SER109C, SER217B, SER217C, SER62C, THR40B, THR40C, TRP219C, TRP33B, TRP33C, TYR115C, TYR132C, TYR168B, TYR190B, TYR208B, TYR224B, TYR224C, TYR31B, TYR64C, VAL116C, VAL188B, VAL39B, VAL39C, VAL42B, VAL42C
• B-D: ALA166B, ALA166D, ALA46B, ALA46D, ARG169B, ARG169D, ASN118B, ASN118D, ASN213B, ASN213D, ASN87B, ASN87D, ASP163B, ASP163D, ASP164B, ASP164D, ASP218B, ASP218D, ASP44B, ASP44D, CYS48B, CYS48D, CYS89B, CYS89D, GLN45B, GLN45D, GLU121B, GLU121D, GLU176B, GLU176D, GLY170B, GLY170D, GLY171B, GLY171D, GLY175B, GLY175D, GLY216B, GLY216D, GLY220B, GLY220D, GLY49B, GLY49D, GLY88B, GLY88D, GLY91B, GLY91D, HIS183B, LEU119B, LEU119D, LEU47B, LEU47D, PHE165B, PHE165D, PHE167B, PHE167D, PRO120B, PRO120D, SER117B, SER117D, SER162B, SER162D, SER214B, SER214D, SER50B, SER50D, TRP215B, TRP215D, TRP219B, TRP219D, TYR168B, TYR168D, TYR173B, TYR173D, TYR90B, TYR90D, VAL116B, VAL116D
• C-D: ARG127C, ARG127D, ASN124C, ASP111C, ASP111D, ASP112D, GLN110C, GLN110D, GLU121C, GLU121D, LEU119C, LEU119D, PRO114C, PRO114D, PRO120C, PRO120D, THR122C, TYR113D, TYR115C, TYR115D, VAL116C, VAL116D