3KD7

designed tpr module (ctpr390) in complex with its peptide-ligand (hsp90 peptide)

• Total interactions analyzed: 45
• Total true interactions: 20
• Strongest Interaction:
  • Chains: C-I
  • Int. Res.: 37
  • Norm. En. per Res.: -4.8054
• Hub Node: A(7)

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	-31.7555	1.5239	-84.8904	-115.122	38	3	0	3058	0	13	8
A-C	0.0	0.0	-4.2644	-4.2644	15	0	0	412	0	2	7
A-D	-6.9612	0.0	-131.238	-138.1992	49	2	12	5050	0	12	8
A-E	0.0	0.0	-0.0163	-0.0163	2	0	0	12	0	0	0
A-H	0.0	-33.8586	-53.1805	-87.0391	24	3	1	2328	3	15	5
A-J	0.0	0.0	-1.5386	-1.5386	6	0	0	97	0	2	0
A-K	0.0	0.0	-0.0927	-0.0927	3	0	0	12	0	1	1
B-D	0.0	-0.8527	-21.2874	-22.1401	19	0	0	785	0	7	5
B-E	-2.8772	0.0	-123.57	-126.4472	48	5	11	4884	0	12	7
B-G	-26.4859	-45.042	-110.136	-181.6638	38	9	1	3733	2	17	5
B-J	0.0	0.0	6.6354	6.6354	11	2	0	325	0	3	3
B-K	0.0	0.0	-2.7563	-2.7563	6	0	0	131	0	2	0
C-E	-8.5084	0.0	-158.08	-166.5884	48	2	12	5575	0	11	6
C-I	-29.4688	-53.6249	-94.7044	-177.7982	37	4	1	3408	3	17	3
C-K	0.0	26.8686	-3.1999	23.6687	9	0	0	129	0	1	3
D-H	0.0	9.8284	-1.5612	8.2673	6	0	0	118	0	1	2
D-J	-6.8689	-44.6379	-109.722	-161.2288	39	15	1	3815	1	17	4
E-G	0.0	0.0	-0.9663	-0.9663	8	0	0	42	0	1	2
E-I	0.0	0.0	-2.0897	-2.0897	5	0	0	114	0	2	0
E-K	-22.1109	-47.7657	-105.794	-175.6706	37	11	1	3704	1	17	4

Interface residues

• A-B: ALA52B, ALA62B, ALA86A, ALA86B, ALA96A, ASP24B, ASP58B, ASP92A, ASP92B, GLN26B, GLN56B, GLN60A, GLN60B, GLN90A, GLN90B, GLN94A, GLY57B, GLY91A, GLY91B, ILE29B, ILE63A, ILE63B, ILE97A, LYS61A, LYS61B, LYS89A, LYS89B, LYS95A, TYR25B, TYR53B, TYR59A, TYR59B, TYR87A, TYR87B, TYR88A, TYR88B, TYR93A, TYR93B
• A-C: ASN41C, ASN42C, ASN75A, ASN7C, ASP39C, GLU105A, GLU98A, LEU106A, LEU38C, LEU72C, LYS102A, LYS95A, PRO40C, PRO74A, TRP80A
• A-D: ALA103A, ALA11D, ALA18D, ALA96A, ALA9D, ARG82A, ASN14D, ASN17D, ASN48D, ASN7D, ASN85A, ASP107A, ASP24D, ASP92A, ASP99A, GLN101A, GLN22D, GLN94A, GLU105A, GLU10D, GLU98A, GLY16D, GLY23D, GLY84A, GLY91A, ILE97A, LEU104A, LEU15D, LEU38D, LYS102A, LYS13D, LYS21D, LYS27D, LYS34D, LYS78A, LYS89A, LYS95A, PRO108A, SER8D, TRP12D, TYR100A, TYR19D, TYR20D, TYR31D, TYR32D, TYR54A, TYR81A, TYR88A, TYR93A
• A-E: GLN94A, LYS21E
• A-H: ARG82A, ASN17A, ASN48A, ASN51A, ASN76A, ASN85A, ASP5H, GLU2H, GLU3H, GLY23A, LYS13A, LYS21A, LYS55A, LYS78A, MET1H, SER44A, TYR20A, TYR25A, TYR32A, TYR47A, TYR54A, TYR66A, TYR81A, VAL4H
• A-J: ASP5J, GLU3J, MET1J, TYR88A, TYR93A, VAL4J
• A-K: GLN94A, GLU3K, GLU98A
• B-D: ALA18D, ASP24D, ASP92B, GLN22D, GLN60B, GLN90B, GLN94B, GLY23D, GLY91B, LYS21D, LYS55D, LYS89B, LYS95B, TYR19D, TYR20D, TYR25D, TYR87B, TYR88B, TYR93B
• B-E: ALA103B, ALA11E, ALA18E, ALA77B, ALA86B, ALA96B, ALA9E, ARG82B, ASN14E, ASN17E, ASN48E, ASN85B, ASP107B, ASP24E, ASP92B, ASP99B, GLN101B, GLN22E, GLN94B, GLU105B, GLU10E, GLU98B, GLY16E, GLY23E, GLY84B, GLY91B, ILE97B, LEU104B, LEU15E, LEU38E, LYS13E, LYS21E, LYS27E, LYS34E, LYS78B, LYS89B, LYS95B, SER8E, TRP12E, TYR100B, TYR19E, TYR20E, TYR31E, TYR32E, TYR54B, TYR81B, TYR88B, TYR93B
• B-G: ALA18B, ALA28B, ALA43B, ALA45B, ALA52B, ARG82B, ASN14B, ASN17B, ASN48B, ASN51B, ASN76B, ASN85B, ASP24B, ASP5G, GLN22B, GLU10B, GLU2G, GLU3G, GLY16B, GLY23B, GLY50B, LEU49B, LYS13B, LYS21B, LYS55B, LYS78B, LYS89B, MET1G, SER44B, TYR19B, TYR20B, TYR25B, TYR32B, TYR47B, TYR54B, TYR66B, TYR81B, VAL4G
• B-J: ASP92B, GLN60B, GLN67B, GLN94B, GLU2J, GLU3J, GLU98B, ILE63B, LYS95B, MET1J, TYR87B
• B-K: ASP5K, GLU3K, LYS89B, TYR88B, TYR93B, VAL4K
• C-E: ALA103E, ALA11C, ALA18C, ALA77E, ALA96E, ALA9C, ARG82E, ASN14C, ASN17C, ASN7C, ASN85E, ASP107E, ASP24C, ASP92E, ASP99E, GLN101E, GLN22C, GLN94E, GLU105E, GLU10C, GLU98E, GLY16C, GLY23C, GLY84E, GLY91E, ILE97E, LEU104E, LEU15C, LEU38C, LYS102E, LYS13C, LYS21C, LYS27C, LYS34C, LYS78E, LYS89E, LYS95E, SER8C, TRP12C, TYR100E, TYR19C, TYR20C, TYR31C, TYR32C, TYR54E, TYR81E, TYR88E, TYR93E
• C-I: ALA18C, ALA28C, ALA43C, ALA45C, ALA52C, ARG82C, ASN14C, ASN17C, ASN42C, ASN48C, ASN51C, ASN76C, ASN85C, ASP5I, GLN22C, GLU10C, GLU2I, GLU3I, GLY16C, GLY23C, GLY50C, LEU49C, LYS13C, LYS21C, LYS55C, LYS78C, MET1I, SER44C, TYR19C, TYR20C, TYR25C, TYR32C, TYR47C, TYR54C, TYR66C, TYR81C, VAL4I
• C-K: ASN14C, ASN7C, ASP5K, GLU10C, GLU2K, GLU3K, LYS13C, MET1K, SER8C
• D-H: ASN14D, ASN7D, GLU10D, GLU2H, GLU3H, MET1H
• D-J: ALA18D, ALA28D, ALA43D, ALA45D, ALA52D, ALA79D, ARG82D, ASN14D, ASN17D, ASN42D, ASN48D, ASN51D, ASN76D, ASN85D, ASP24D, ASP5J, GLN22D, GLU10D, GLU2J, GLU3J, GLY16D, GLY23D, GLY50D, LEU49D, LYS13D, LYS21D, LYS55D, LYS78D, MET1J, SER44D, TYR19D, TYR20D, TYR25D, TYR32D, TYR47D, TYR54D, TYR66D, TYR81D, VAL4J
• E-G: ALA9E, ASN14E, GLU10E, GLU2G, GLU3G, LYS13E, MET1G, SER8E
• E-I: ASP5I, GLU3I, TYR88E, TYR93E, VAL4I
• E-K: ALA18E, ALA28E, ALA43E, ALA45E, ALA52E, ALA79E, ARG82E, ASN14E, ASN17E, ASN48E, ASN51E, ASN76E, ASN85E, ASP5K, GLU10E, GLU2K, GLU3K, GLY16E, GLY23E, GLY50E, LEU49E, LYS13E, LYS21E, LYS55E, LYS78E, LYS89E, MET1K, SER44E, TYR19E, TYR20E, TYR25E, TYR32E, TYR47E, TYR54E, TYR66E, TYR81E, VAL4K