3LDJ

crystal structure of aprotinin in complex with sucrose octasulfate: unusual interactions and implication for heparin binding

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 38
  • Norm. En. per Res.: -2.1219
• 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	-2.8762	7.8758	-85.632	-80.6324	38	4	3	3686	0	0	6
A-C	-20.3559	1.4746	-69.5303	-88.4116	47	3	2	3268	0	2	6
B-C	0.0	0.0	-16.0752	-16.0752	22	0	0	1016	0	3	8

Interface residues

• A-B: ALA16A, ALA16B, ARG17A, ARG17B, ARG20A, ARG20B, CYS14A, CYS14B, CYS38A, GLN31A, GLN31B, GLY12A, GLY12B, GLY36A, GLY36B, GLY37A, ILE18A, ILE18B, ILE19A, ILE19B, LYS15A, LYS15B, PHE22A, PHE22B, PHE33A, PHE33B, PRO13A, PRO13B, THR11A, THR11B, THR32A, THR32B, TYR21A, TYR21B, TYR35A, TYR35B, VAL34A, VAL34B
• A-C: ALA16A, ALA16C, ALA27A, ALA48C, ARG17A, ARG17C, ARG20A, ARG20C, ARG39A, ASN24A, CYS14A, CYS14C, CYS30A, CYS30C, GLN31A, GLN31C, GLY12A, GLY36A, GLY36C, ILE18A, ILE18C, ILE19A, ILE19C, LEU29A, LYS15A, LYS15C, LYS26A, PHE22A, PHE22C, PHE33A, PHE33C, PRO13A, PRO13C, PRO8A, PRO9A, PRO9C, THR11A, THR11C, THR32A, THR32C, TYR10A, TYR21A, TYR21C, TYR35A, TYR35C, VAL34A, VAL34C
• B-C: ALA16B, ALA16C, ARG17B, ARG17C, ARG20B, ARG20C, GLU49C, ILE18B, ILE18C, ILE19B, ILE19C, LYS15B, LYS15C, LYS46C, PHE33C, SER47C, THR32B, THR32C, TYR21B, TYR21C, VAL34B, VAL34C