3MGN

d-peptide inhibitor pie71 in complex with iqn17

• Total interactions analyzed: 66
• Total true interactions: 10
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 89
  • Norm. En. per Res.: -3.4051
• Hub Node: B(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	-25.8803	-55.3506	-205.151	-286.3819	89	12	13	9865	3	35	36
A-C	-24.4023	-46.3894	-193.243	-264.0348	87	10	14	9489	4	34	36
A-F	0.0	0.0	-0.0009	-0.0009	4	0	0	3	0	2	0
B-C	-10.8855	-29.6128	-195.59	-236.0883	87	10	13	9570	2	35	35
B-D	0.0	0.0	-0.3259	-0.3259	12	0	0	112	0	7	8
B-F	0.0	0.297	-0.6372	-0.3402	17	0	0	144	0	20	15
B-K	0.0	0.0	-0.013	-0.013	3	0	0	4	0	0	0
D-E	-23.146	-47.0922	-207.043	-277.2812	87	8	15	10049	3	35	38
D-F	-19.5475	-48.0466	-186.438	-254.0321	83	7	13	9382	3	35	32
E-F	-31.6556	-49.1759	-222.219	-303.0505	89	9	16	10211	4	34	37

Interface residues

• A-B: ALA24A, ALA24B, ALA42A, ALA42B, ARG1A, ARG1B, ARG25A, ARG25B, ARG43A, ARG43B, ASN21A, ASN21B, ASP7A, ASP7B, GLN16A, GLN16B, GLN31A, GLN31B, GLN39A, GLN39B, GLN41A, GLN41B, GLN4A, GLN4B, GLU10A, GLU10B, GLU11A, GLU11B, GLU13A, GLU13B, GLU20A, GLU20B, GLU22A, GLU22B, GLU6A, GLU6B, GLY36A, GLY36B, ILE12A, ILE12B, ILE19A, ILE19B, ILE23A, ILE23B, ILE26A, ILE26B, ILE37A, ILE37B, ILE44A, ILE44B, ILE5A, ILE5B, ILE9A, ILE9B, LEU29A, LEU29B, LEU30A, LEU30B, LEU32A, LEU32B, LEU40A, LEU40B, LEU45A, LEU45B, LYS15A, LYS15B, LYS17A, LYS17B, LYS18A, LYS18B, LYS27A, LYS27B, LYS28A, LYS28B, LYS38A, LYS38B, LYS3A, LYS8A, LYS8B, MET2A, MET2B, SER14A, SER14B, THR33A, THR33B, TRP35A, TRP35B, VAL34A, VAL34B
• A-C: ALA24A, ALA24C, ALA42C, ARG1A, ARG1A5, ARG1C, ARG25A, ARG43A, ARG43C, ASN21C, ASP7A, ASP7C, CB7.14135-106.37109, CB8.464894.62010, GLN16A, GLN16C, GLN31A, GLN31C, GLN39A, GLN39C, GLN41C, GLN4A, GLN4C, GLU10A, GLU10C, GLU11A, GLU11C, GLU13A, GLU13C, GLU20A, GLU20C, GLU22A, GLU22C, GLU6A, GLU6C, GLY36A, GLY36C, ILE12A, ILE12C, ILE19A, ILE19C, ILE23A, ILE23C, ILE26A, ILE26C, ILE37A, ILE37C, ILE44A, ILE44C, ILE5A, ILE5C, ILE9A, ILE9C, LEU29A, LEU29C, LEU30A, LEU30C, LEU32A, LEU32C, LEU40A, LEU40C, LEU45C, LYS15A, LYS15C, LYS17A, LYS17C, LYS18A, LYS27A, LYS27C, LYS28A, LYS28C, LYS38A, LYS38C, LYS3A, LYS3C, LYS8A, LYS8C, MET2A, MET2C, SER14A, SER14C, THR33A, THR33C, TRP35A, TRP35C, VAL34A, VAL34C
• A-F: LYS17F, LYS27A, LYS38A, LYS3F
• B-C: ALA24B, ALA24C, ALA42B, ARG1B, ARG1C, ARG25B, ARG25C, ARG43B, ARG43C, ASN21B, ASN21C, ASP7B, ASP7C, GLN16B, GLN16C, GLN31B, GLN31C, GLN39B, GLN39C, GLN41B, GLN41C, GLN4B, GLN4C, GLU10B, GLU10C, GLU11B, GLU11C, GLU13B, GLU13C, GLU20B, GLU20C, GLU22B, GLU22C, GLU6B, GLU6C, GLY36B, GLY36C, ILE12B, ILE12C, ILE19B, ILE19C, ILE23B, ILE23C, ILE26B, ILE26C, ILE37B, ILE37C, ILE44B, ILE44C, ILE5B, ILE5C, ILE9B, ILE9C, LEU29B, LEU29C, LEU30B, LEU30C, LEU32B, LEU32C, LEU40B, LEU40C, LEU45B, LYS15B, LYS15C, LYS17B, LYS17C, LYS18B, LYS18C, LYS27B, LYS27C, LYS28B, LYS28C, LYS38B, LYS38C, LYS3B, LYS8B, LYS8C, MET2B, MET2C, SER14B, SER14C, THR33B, THR33C, TRP35B, TRP35C, VAL34B, VAL34C
• B-D: ARG25B, ASN21B, GLN4D, GLU10B, GLU11D, GLU22D, LYS15D, LYS17B, LYS18D, LYS28B, LYS8D, SER14B
• B-F: ALA24F, ARG25B, ASN21F, ASP7B, GLN31F, GLU10B, GLU10F, GLU11B, GLU13F, GLU22B, LYS15B, LYS17F, LYS18B, LYS27F, LYS28F, LYS38F, LYS3B
• B-K: GLN31B, GLY2K, TRP35B
• D-E: ALA24D, ALA24E, ALA42D, ARG1D, ARG1E, ARG25D, ARG25E, ARG43D, ARG43E, ASN21D, ASN21E, ASP7D, ASP7E, GLN16D, GLN16E, GLN31D, GLN31E, GLN39D, GLN39E, GLN41D, GLN41E, GLN4D, GLN4E, GLU10D, GLU10E, GLU11D, GLU11E, GLU13D, GLU13E, GLU20D, GLU20E, GLU22D, GLU22E, GLU6D, GLU6E, GLY36D, GLY36E, ILE12D, ILE12E, ILE19D, ILE19E, ILE23D, ILE23E, ILE26D, ILE26E, ILE37D, ILE37E, ILE44D, ILE44E, ILE5D, ILE5E, ILE9D, ILE9E, LEU29D, LEU29E, LEU30D, LEU30E, LEU32D, LEU32E, LEU40D, LEU40E, LEU45D, LYS15D, LYS15E, LYS17D, LYS17E, LYS18D, LYS18E, LYS27D, LYS27E, LYS28D, LYS28E, LYS38D, LYS38E, LYS3D, LYS8D, LYS8E, MET2D, MET2E, SER14D, SER14E, THR33D, THR33E, TRP35D, TRP35E, VAL34D, VAL34E
• D-F: ALA24F, ALA42F, ARG1D, ARG1F, ARG25D, ARG43D, ARG43F, ASN21F, ASP7D, ASP7F, GLN16D, GLN16F, GLN31D, GLN31F, GLN39D, GLN39F, GLN41D, GLN41F, GLN4D, GLN4F, GLU10F, GLU11D, GLU13D, GLU13F, GLU20D, GLU20F, GLU22D, GLU22F, GLU6D, GLU6F, GLY36D, GLY36F, ILE12D, ILE12F, ILE19D, ILE19F, ILE23D, ILE23F, ILE26D, ILE26F, ILE37D, ILE37F, ILE44D, ILE44F, ILE5D, ILE5F, ILE9D, ILE9F, LEU29D, LEU29F, LEU30D, LEU30F, LEU32D, LEU32F, LEU40D, LEU40F, LEU45D, LEU45F, LYS15D, LYS15F, LYS17D, LYS17F, LYS18D, LYS27D, LYS27F, LYS28D, LYS28F, LYS38D, LYS38F, LYS3D, LYS3F, LYS8D, LYS8F, MET2D, MET2F, SER14D, SER14F, THR33D, THR33F, TRP35D, TRP35F, VAL34D, VAL34F
• E-F: ALA24E, ALA24F, ALA42E, ALA42F, ARG1E, ARG1F, ARG25E, ARG25F, ARG43E, ARG43F, ASN21E, ASN21F, ASP7E, ASP7F, GLN16E, GLN16F, GLN31E, GLN31F, GLN39E, GLN39F, GLN41E, GLN41F, GLN4E, GLN4F, GLU10E, GLU10F, GLU11E, GLU11F, GLU13E, GLU13F, GLU20E, GLU20F, GLU22E, GLU22F, GLU6E, GLU6F, GLY36E, GLY36F, ILE12E, ILE12F, ILE19E, ILE19F, ILE23E, ILE23F, ILE26E, ILE26F, ILE37E, ILE37F, ILE44E, ILE44F, ILE5E, ILE5F, ILE9E, ILE9F, LEU29E, LEU29F, LEU30E, LEU30F, LEU32F, LEU40E, LEU40F, LEU45E, LEU45F, LYS15E, LYS15F, LYS17E, LYS17F, LYS18E, LYS18F, LYS27E, LYS27F, LYS28E, LYS28F, LYS38E, LYS38F, LYS3E, LYS3F, LYS8E, LYS8F, MET2E, MET2F, SER14E, SER14F, THR33E, THR33F, TRP35E, TRP35F, VAL34E, VAL34F