6GCH

structure of chymotrypsin-*trifluoromethyl ketone inhibitor complexes. comparison of slowly and rapidly equilibrating inhibitors

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: F-G
  • Int. Res.: 177
  • Norm. En. per Res.: -2.3954
• Hub Node: E(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
E-F	-13.6	0.0	709.174	695.574	38	15	3	4461	0	0	0
E-G	-11.2024	0.0	-35.4686	-46.671	21	1	1	1566	0	0	0
F-G	-251.7673	-55.089	-117.129	-423.9853	177	83	27	35389	6	20	16

Interface residues

• E-F: ALA120F, ALA22F, ALA5E, ASN48F, CYS122F, CYS136F, CYS1E, GLN116F, GLN7E, GLU20F, GLU21F, GLY25F, GLY2E, ILE47F, ILE6E, LEU10E, LEU123F, LEU46F, PHE114F, PRO24F, PRO28F, PRO4E, PRO8E, SER115F, SER119F, SER26F, THR117F, THR135F, THR138F, THR139F, TRP27F, TRP29F, VAL118F, VAL121F, VAL137F, VAL23F, VAL3E, VAL9E
• E-G: ALA158G, ALA206G, ASN204G, CYS1E, GLN157G, GLN7E, GLY205G, GLY2E, LEU10E, LEU160G, LEU209G, LYS202G, LYS203G, PRO4E, PRO8E, SER159G, THR208G, TRP207G, VAL200G, VAL3E, VAL9E
• F-G: ALA120F, ALA126F, ALA131F, ALA132F, ALA158G, ALA179G, ALA183G, ALA206G, ALA229G, ALA22F, ALA233G, ALA243G, ALA244G, ALA55F, ALA56F, ARG145F, ARG154G, ARG230G, ASN100F, ASN101F, ASN165G, ASN167G, ASN18F, ASN204G, ASN236G, ASN245G, ASN48F, ASN50F, ASN91F, ASN95F, ASP102F, ASP128F, ASP129F, ASP153G, ASP178G, ASP194G, ASP72F, CYS122F, CYS136F, CYS182G, CYS191G, CYS201G, CYS220G, CYS42F, CYS58F, GLN156G, GLN157G, GLN239G, GLN240G, GLN30F, GLN73F, GLU20F, GLU21F, GLU49F, GLU70F, GLU78F, GLY133F, GLY140F, GLY142F, GLY184G, GLY187G, GLY193G, GLY196G, GLY197G, GLY19F, GLY211G, GLY216G, GLY226G, GLY25F, GLY43F, GLY44F, GLY74F, HIS40F, HIS57F, ILE103F, ILE16F, ILE176G, ILE181G, ILE212G, ILE47F, ILE99F, LEU105F, LEU106F, LEU123F, LEU143F, LEU155G, LEU160G, LEU162G, LEU163G, LEU199G, LEU209G, LEU234G, LEU242G, LEU33F, LEU46F, LEU97F, LYS107F, LYS175G, LYS177G, LYS202G, LYS203G, LYS87F, LYS90F, LYS93F, MET180G, MET192G, PHE130F, PHE39F, PHE41F, PHE71F, PHE89F, PRO124F, PRO152G, PRO161G, PRO198G, PRO24F, PRO28F, SER125F, SER127F, SER159G, SER164G, SER186G, SER189G, SER190G, SER195G, SER214G, SER217G, SER218G, SER221G, SER223G, SER26F, SER32F, SER45F, SER75F, SER92F, THR104F, THR134F, THR135F, THR138F, THR139F, THR144F, THR151G, THR174G, THR208G, THR219G, THR222G, THR232G, THR241G, THR54F, THR98F, TRP141F, TRP207G, TRP215G, TRP237G, TRP27F, TRP29F, TRP51F, TYR146F, TYR228G, TYR94F, VAL121F, VAL137F, VAL17F, VAL188G, VAL200G, VAL210G, VAL213G, VAL227G, VAL231G, VAL235G, VAL238G, VAL23F, VAL31F, VAL52F, VAL53F, VAL60F, VAL88F