1YAH

crystal structure of human liver carboxylesterase complexed to etyl acetate; a fatty acid ethyl ester analogue

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 66
  • Norm. En. per Res.: -2.8309
• 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	-20.4731	-56.989	-109.375	-186.837	66	6	1	4969	3	29	19
A-C	-22.2067	-59.3468	-106.177	-187.7304	68	7	1	4960	3	29	20
B-C	-15.9395	-60.9934	-110.413	-187.3459	68	12	1	5241	3	29	20

Interface residues

• A-B: ALA280B, ALA56A, ALA71A, ARG186B, ARG287A, ARG287B, ARG64A, ASN79A, ASP115A, ASP182B, ASP324B, CYS116A, CYS285B, GLN288A, GLN288B, GLU114A, GLU183B, GLU291A, GLU292A, GLU72A, GLY181B, GLY31A, GLY325B, GLY61A, HIS184B, HIS284B, HIS30A, ILE323B, LEU112A, LEU328B, LEU329B, LEU60A, LEU63A, LYS111A, LYS275B, LYS289A, LYS330B, LYS57A, LYS78A, MET282B, MET326B, MET86A, PHE76A, PRO54A, PRO58A, PRO59A, PRO62A, PRO62B, PRO73A, PRO84A, PRO85A, SER113A, SER279B, SER75A, THR277B, THR278B, THR290A, THR331B, THR66B, THR88A, TRP74A, TYR118A, TYR83A, VAL281B, VAL283B, VAL322B
• A-C: ALA280A, ALA56C, ALA71C, ARG186A, ARG287A, ARG287C, ARG64C, ASN79C, ASP115C, ASP182A, ASP324A, CYS116C, CYS285A, GLN288A, GLN288C, GLU114C, GLU183A, GLU291C, GLU292C, GLU72C, GLY181A, GLY31C, GLY325A, GLY61C, HIS184A, HIS284A, HIS30C, ILE323A, LEU112C, LEU327A, LEU328A, LEU329A, LEU60C, LEU63C, LYS111C, LYS262A, LYS275A, LYS289C, LYS330A, LYS57C, LYS78C, MET282A, MET326A, MET86C, PHE76C, PRO54C, PRO58C, PRO59C, PRO62A, PRO62C, PRO73C, PRO84C, PRO85C, SER113C, SER279A, SER75C, THR276A, THR277A, THR278A, THR290C, THR331A, THR88C, TRP74C, TYR118C, TYR83C, VAL281A, VAL283A, VAL322A
• B-C: ALA280C, ALA56B, ALA71B, ARG186C, ARG287B, ARG287C, ARG64B, ASN79B, ASP115B, ASP182C, ASP324C, CYS116B, CYS285C, GLN288B, GLN288C, GLU114B, GLU183C, GLU291B, GLU292B, GLU72B, GLY181C, GLY31B, GLY325C, GLY61B, HIS184C, HIS284C, HIS30B, ILE323C, LEU110B, LEU112B, LEU295B, LEU327C, LEU328C, LEU329C, LEU60B, LEU63B, LYS111B, LYS275C, LYS289B, LYS330C, LYS57B, LYS78B, MET282C, MET326C, MET86B, PHE76B, PRO54B, PRO58B, PRO59B, PRO62B, PRO62C, PRO73B, PRO84B, PRO85B, SER113B, SER279C, SER75B, THR276C, THR277C, THR278C, THR290B, THR88B, TRP74B, TYR118B, TYR83B, VAL281C, VAL283C, VAL322C