3LDM

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

• Total interactions analyzed: 10
• Total true interactions: 10
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 36
  • Norm. En. per Res.: -1.7952
• Hub Node: A(4)

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	-8.1605	19.814	-73.5406	-61.8871	43	2	3	3765	0	1	11
A-C	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	0	3
A-D	0.0	0.0	-0.0097	-0.0097	2	0	0	7	0	0	2
A-E	-9.3331	16.8185	-67.4164	-59.931	35	4	3	3377	0	2	11
B-C	0.0	18.5341	-71.7356	-53.2015	36	3	3	3384	0	2	12
B-D	0.0	0.0	-0.0042	-0.0042	4	0	0	8	0	0	3
B-E	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	2
C-D	-4.3868	25.9714	-82.585	-61.0004	42	2	3	4093	0	2	11
C-E	0.0	0.0	-0.015	-0.015	2	0	0	12	0	0	2
D-E	-8.7882	17.355	-73.1928	-64.6259	36	3	3	3448	0	2	12

Interface residues

• A-B: ALA16A, ALA16B, ALA40A, ALA48B, ARG17A, ARG17B, ARG20A, ARG20B, ARG39A, ARG42A, ASN24B, ASN44A, CYS14A, CYS14B, CYS38A, GLN31B, GLU49B, GLY12B, GLY36A, GLY36B, GLY37A, ILE18A, ILE18B, ILE19A, ILE19B, LEU29B, LYS15A, LYS15B, LYS41A, LYS46A, LYS46B, PHE22B, PHE33B, PRO13A, PRO13B, PRO9B, SER47B, THR11B, THR32B, TYR21B, TYR35A, TYR35B, VAL34B
• A-C: ARG17A, ARG17C
• A-D: ARG17A, ARG17D
• A-E: ALA16A, ALA16E, ALA40E, ALA48A, ARG17A, ARG17E, ARG20A, ARG20E, ARG39E, ASN24A, ASN44E, CYS14E, CYS38E, GLN31A, GLU49A, GLY36E, GLY37E, ILE18A, ILE18E, ILE19A, ILE19E, LYS15E, LYS46A, LYS46E, PHE22A, PHE33A, PRO13E, PRO9A, SER47A, THR11A, THR32A, TYR21A, TYR35A, TYR35E, VAL34A
• B-C: ALA16B, ALA16C, ALA40B, ALA48C, ARG17B, ARG17C, ARG20B, ARG20C, ARG39B, ARG42B, ASN24C, ASN44B, CYS14B, CYS38B, GLN31C, GLU49C, GLY36B, GLY37B, ILE18B, ILE18C, ILE19B, ILE19C, LEU29C, LYS15B, LYS46B, LYS46C, PHE22C, PHE33C, PRO13B, PRO9C, SER47C, THR32C, TYR21C, TYR35B, TYR35C, VAL34C
• B-D: ALA16B, ARG17B, ARG17D, LYS15B
• B-E: ARG17B, ARG17E
• C-D: ALA16C, ALA16D, ALA40C, ALA48D, ARG17C, ARG17D, ARG20C, ARG20D, ARG39C, ARG42C, ASN24D, ASN44C, CYS14C, CYS14D, CYS38C, GLN31D, GLY12D, GLY36C, GLY36D, GLY37C, GLY37D, ILE18C, ILE18D, ILE19C, ILE19D, LEU29D, LYS15C, LYS15D, LYS46C, LYS46D, PHE22D, PHE33D, PRO13C, PRO13D, PRO9D, SER47D, THR11D, THR32D, TYR21D, TYR35C, TYR35D, VAL34D
• C-E: ARG17E, LYS15C
• D-E: ALA16D, ALA16E, ALA40D, ALA48E, ARG17D, ARG17E, ARG20D, ARG20E, ARG39D, ASN24E, ASN44D, CYS14D, CYS38D, GLN31E, GLY36D, GLY37D, ILE18D, ILE18E, ILE19D, ILE19E, LYS15D, LYS41D, LYS46D, LYS46E, PHE22E, PHE33E, PRO13D, PRO9E, SER47E, THR11E, THR32E, TYR21E, TYR35D, TYR35E, VAL34D, VAL34E