3N1S

crystal structure of wild type echint gmp complex

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 148
  • Norm. En. per Res.: -6.5766
• Hub Node: A(5)

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	-191.68	-79.0627	-665.947	-936.6897	154	30	26	24616	6	28	49
A-E	-7.6885	9.6928	-29.1972	-27.193	24	0	0	1038	1	6	9
A-F	0.0	23.9087	-29.182	-5.2733	18	3	0	959	0	3	6
A-I	0.0	0.0	-20.5264	-20.5264	17	1	0	981	0	2	3
A-J	0.0	-20.3071	-43.3156	-63.6227	43	1	2	1911	1	11	6
B-I	0.0	0.0	-0.1256	-0.1256	7	0	0	64	0	0	1
B-J	-22.9651	-23.1178	-61.0762	-107.1591	26	7	0	1912	2	4	6
E-F	-211.9542	-101.6852	-659.702	-973.3415	148	38	24	24559	4	27	42
E-M	0.0	0.0	-19.0392	-19.0392	19	0	0	774	0	5	5
E-N	0.0	-9.1984	-1.7555	-10.954	17	0	0	193	0	3	2
F-J	0.0	0.0	-0.0212	-0.0212	2	0	0	5	0	0	0
F-M	0.0	0.0	-16.7222	-16.7222	11	0	2	829	0	0	2
F-N	-33.7107	-34.3691	-40.3962	-108.476	27	5	0	1275	2	4	8
I-J	-180.3781	-64.5215	-622.867	-867.7666	153	29	24	23751	6	24	42
M-N	-202.8259	-103.454	-643.765	-950.0449	146	31	22	23708	7	27	41

Interface residues

• A-B: ALA115A, ALA115B, ALA36A, ALA36B, ALA56A, ALA56B, ALA61A, ALA61B, ALA69A, ALA69B, ALA70A, ALA70B, ALA73A, ALA73B, ALA79A, ALA79B, ARG108A, ARG108B, ARG64A, ARG64B, ARG84A, ARG84B, ARG91A, ARG91B, ASN52A, ASN52B, ASN88A, ASN88B, ASN90A, ASN90B, ASP23A, ASP23B, ASP31A, ASP31B, ASP53A, ASP53B, ASP81A, ASP81B, GLN35A, GLN35B, GLN60A, GLN60B, GLN75A, GLN95A, GLN95B, GLU57A, GLU57B, GLU59A, GLU59B, GLU74A, GLU74B, GLU80A, GLU80B, GLY106A, GLY106B, GLY107A, GLY107B, GLY111A, GLY111B, GLY118B, GLY63A, GLY63B, GLY77A, GLY82A, GLY82B, GLY93A, GLY93B, GLY94A, GLY94B, HIS101A, HIS101B, HIS103A, HIS103B, HIS116A, HIS116B, HIS39A, HIS39B, HIS58A, HIS58B, HIS92A, HIS92B, ILE100A, ILE100B, ILE32B, ILE48A, ILE48B, ILE66A, ILE66B, ILE78A, ILE78B, ILE86A, ILE86B, LEU104A, LEU104B, LEU105A, LEU105B, LEU110A, LEU110B, LEU114A, LEU114B, LEU119B, LEU25A, LEU25B, LEU41A, LEU41B, LEU62A, LEU62B, LEU85A, LEU85B, LYS117A, LYS117B, LYS71A, LYS71B, MET102A, MET102B, MET113A, MET113B, MET65A, MET65B, MET87A, MET87B, PRO109A, PRO109B, PRO112A, PRO112B, PRO34A, PRO34B, PRO37A, PRO37B, PRO44A, PRO44B, SER33A, SER33B, SER55A, SER55B, THR38A, THR38B, THR50A, THR50B, THR67A, THR67B, THR89A, THR89B, TYR21A, TYR83A, TYR83B, TYR98A, TYR98B, VAL51A, VAL51B, VAL54A, VAL54B, VAL68A, VAL68B
• A-E: ALA2A, ALA56A, ALA70E, ALA73E, ALA79E, ASN52A, ASP53A, GLN75E, GLU57A, GLU74E, GLU76E, GLU80E, GLY77E, HIS58A, ILE46A, ILE48A, ILE72E, ILE78E, LEU47A, LYS71E, MET1A, SER55A, THR67E, VAL54A
• A-F: ALA2A, ALA2F, ALA56F, ARG12A, ASN52F, ASP53F, GLU3A, GLU4A, GLU57F, HIS58F, ILE48F, LEU47A, MET1A, PRO49F, SER55F, THR50F, VAL51F, VAL54F
• A-I: ALA36A, ARG108A, ARG108I, ARG84I, ASP31A, GLN35A, GLY111I, HIS116I, HIS39A, ILE32A, LEU110I, MET113I, PRO109I, PRO112I, PRO34A, PRO37A, SER33A
• A-J: ALA115A, ALA115J, ARG108A, ARG30A, ARG91A, ARG91J, ASP18A, ASP31A, GLN35A, GLN35J, GLN95A, GLU96A, GLU96J, GLY111A, GLY118J, GLY94A, GLY94J, HIS116A, HIS116J, HIS39A, HIS92J, ILE10A, ILE10J, ILE15A, ILE15J, ILE19A, ILE32A, ILE32J, ILE40A, ILE6J, LEU110A, LEU119J, LYS117J, PHE29A, PHE7J, PRO112A, PRO16A, PRO34A, SER17A, SER33A, SER33J, VAL20A, VAL97J
• B-I: GLY118B, HIS116I, LEU114I, LEU119B, LYS117B, MET113I, PRO112I
• B-J: ALA115B, ALA36J, ARG108J, ARG84B, ARG91J, ASN88J, ASP31J, GLN35J, GLN95J, GLU96J, GLY111B, GLY118B, GLY94J, HIS116B, HIS39J, ILE32J, LEU114B, LEU119B, LYS117B, MET113B, PRO112B, PRO34J, PRO37J, SER33J, TYR98J, VAL97J
• E-F: ALA115E, ALA115F, ALA36E, ALA36F, ALA56E, ALA56F, ALA61E, ALA61F, ALA69E, ALA69F, ALA70E, ALA70F, ALA73E, ALA73F, ALA79E, ALA79F, ARG108E, ARG108F, ARG64E, ARG64F, ARG84E, ARG84F, ARG91E, ARG91F, ASN52E, ASN52F, ASN88E, ASN88F, ASN90E, ASN90F, ASP23E, ASP23F, ASP31E, ASP31F, ASP53E, ASP53F, ASP81E, ASP81F, GLN35E, GLN35F, GLN60E, GLN60F, GLN95E, GLN95F, GLU57E, GLU57F, GLU59E, GLU59F, GLU74E, GLU74F, GLU80E, GLU80F, GLY106E, GLY106F, GLY107E, GLY107F, GLY111E, GLY111F, GLY118F, GLY63E, GLY63F, GLY82E, GLY82F, GLY93E, GLY93F, GLY94E, GLY94F, HIS101E, HIS101F, HIS103E, HIS103F, HIS116F, HIS39E, HIS39F, HIS58E, HIS58F, HIS92E, HIS92F, ILE100E, ILE100F, ILE48E, ILE48F, ILE66E, ILE66F, ILE72E, ILE78E, ILE78F, ILE86E, ILE86F, LEU104E, LEU104F, LEU105E, LEU105F, LEU110E, LEU110F, LEU114E, LEU114F, LEU119F, LEU25E, LEU25F, LEU41E, LEU41F, LEU62E, LEU62F, LEU85E, LEU85F, LYS117F, LYS71E, LYS71F, MET102E, MET102F, MET113E, MET113F, MET65E, MET65F, MET87E, MET87F, PRO109E, PRO109F, PRO112E, PRO112F, PRO34E, PRO34F, PRO37E, PRO37F, PRO44E, SER33E, SER33F, SER55E, SER55F, THR38E, THR38F, THR50E, THR50F, THR67E, THR67F, THR89E, THR89F, TYR21F, TYR83E, TYR83F, TYR98E, VAL51E, VAL51F, VAL54E, VAL54F, VAL68E, VAL68F
• E-M: ALA115M, ALA36E, ARG108M, ARG84M, ASP31E, GLN35E, GLU96E, GLY111M, HIS116M, HIS39E, ILE32E, LEU110M, LEU114M, MET113M, PRO109M, PRO112M, PRO34E, PRO37E, SER33E
• E-N: ALA115N, ALA36E, ARG108E, ARG91N, GLN35E, GLN35N, GLU96E, GLU96N, GLY94N, HIS116N, HIS92N, ILE32E, PRO109E, PRO34E, PRO37E, SER33E, SER33N
• F-J: GLN75F, THR5J
• F-M: ALA115M, ARG84M, GLY111M, GLY118F, HIS116F, HIS116M, LEU114M, LEU119F, LYS117F, MET113M, PRO112M
• F-N: ALA115F, ALA115N, ARG108N, ARG91N, ASN88N, ASN90N, ASP31N, GLN35N, GLN95N, GLU96N, GLY118F, GLY93N, GLY94N, HIS103N, HIS116F, HIS39N, HIS92N, ILE32N, LEU114F, LEU119F, LEU41N, LYS117F, PRO112F, PRO34N, SER33N, TYR98N, VAL97N
• I-J: ALA115I, ALA115J, ALA36I, ALA36J, ALA56I, ALA56J, ALA61I, ALA61J, ALA69I, ALA69J, ALA70I, ALA70J, ALA73I, ALA73J, ALA79I, ALA79J, ARG108I, ARG108J, ARG64I, ARG64J, ARG84I, ARG84J, ARG91I, ARG91J, ASN52I, ASN52J, ASN88I, ASN88J, ASN90I, ASN90J, ASP23I, ASP23J, ASP31I, ASP31J, ASP53I, ASP53J, ASP81I, ASP81J, GLN35I, GLN35J, GLN60I, GLN60J, GLN75I, GLN75J, GLN95I, GLN95J, GLU57I, GLU57J, GLU59I, GLU59J, GLU74I, GLU74J, GLU80I, GLU80J, GLU96I, GLY106I, GLY106J, GLY107I, GLY107J, GLY111I, GLY111J, GLY118J, GLY63I, GLY63J, GLY82I, GLY82J, GLY93I, GLY93J, GLY94I, GLY94J, HIS101I, HIS101J, HIS103I, HIS103J, HIS116I, HIS116J, HIS39I, HIS39J, HIS58I, HIS58J, HIS92I, HIS92J, ILE100I, ILE100J, ILE48I, ILE48J, ILE66I, ILE66J, ILE72J, ILE78I, ILE78J, ILE86I, ILE86J, LEU104I, LEU104J, LEU105I, LEU105J, LEU110I, LEU110J, LEU114I, LEU114J, LEU119J, LEU25I, LEU25J, LEU41I, LEU41J, LEU62I, LEU62J, LEU85I, LEU85J, LYS117J, LYS71J, MET102I, MET102J, MET113I, MET113J, MET65I, MET65J, MET87I, MET87J, PRO109I, PRO109J, PRO112I, PRO112J, PRO34I, PRO34J, PRO37I, PRO37J, PRO44I, PRO44J, SER33I, SER33J, SER55I, SER55J, THR38I, THR38J, THR50I, THR50J, THR67I, THR67J, THR89I, THR89J, TYR21I, TYR83I, TYR83J, TYR98I, TYR98J, VAL51I, VAL51J, VAL54I, VAL54J, VAL68I, VAL68J
• M-N: ALA115M, ALA115N, ALA36M, ALA36N, ALA56M, ALA56N, ALA61M, ALA61N, ALA69M, ALA69N, ALA70M, ALA70N, ALA73M, ALA73N, ALA79M, ALA79N, ARG108M, ARG108N, ARG64M, ARG64N, ARG84M, ARG84N, ARG91M, ARG91N, ASN52M, ASN52N, ASN88M, ASN88N, ASN90M, ASN90N, ASP23M, ASP23N, ASP31M, ASP31N, ASP53M, ASP53N, ASP81M, ASP81N, GLN35M, GLN35N, GLN60M, GLN60N, GLN95M, GLN95N, GLU57M, GLU57N, GLU59M, GLU59N, GLU74M, GLU74N, GLU80M, GLU80N, GLY106M, GLY106N, GLY107M, GLY107N, GLY111M, GLY111N, GLY63M, GLY63N, GLY77M, GLY82M, GLY82N, GLY93M, GLY93N, GLY94M, GLY94N, HIS101M, HIS101N, HIS103M, HIS103N, HIS116M, HIS116N, HIS39M, HIS39N, HIS58M, HIS58N, HIS92M, HIS92N, ILE100M, ILE100N, ILE48M, ILE48N, ILE66M, ILE66N, ILE78M, ILE78N, ILE86M, ILE86N, LEU104M, LEU104N, LEU105M, LEU105N, LEU110M, LEU110N, LEU114M, LEU114N, LEU25M, LEU25N, LEU41M, LEU41N, LEU62M, LEU62N, LEU85M, LEU85N, LYS71M, LYS71N, MET102M, MET102N, MET113M, MET113N, MET65M, MET65N, MET87M, MET87N, PRO109M, PRO109N, PRO112M, PRO112N, PRO34M, PRO34N, PRO37M, PRO37N, PRO44N, SER33M, SER33N, SER55M, SER55N, THR38M, THR38N, THR50M, THR50N, THR67M, THR67N, THR89M, THR89N, TYR21N, TYR83M, TYR83N, TYR98M, VAL51M, VAL51N, VAL54M, VAL54N, VAL68M, VAL68N