2EZQ

solution nmr structure of ectodomain of siv gp41, models 11-20 of an ensemble of 40 simulated annealing structures

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 170
  • Norm. En. per Res.: -2.5155
• 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	-35.5396	16.0213	-401.457	-420.9752	169	26	24	19519	0	17	25
A-C	-36.4753	15.9846	-407.138	-427.6287	170	26	25	19687	0	17	26
B-C	-35.1778	18.4746	-401.071	-417.7743	169	25	25	19278	0	17	25

Interface residues

• A-B: ALA102B, ALA107B, ALA1A, ALA1B, ALA44A, ALA53A, ALA53B, ALA57A, ALA57B, ALA60A, ALA60B, ALA61A, ALA61B, ALA75B, ALA8A, ALA8B, ARG23A, ARG23B, ARG29A, ARG29B, ARG41A, ARG4B, ARG63A, ARG63B, ARG91B, ASN114B, ASN37A, ASN37B, ASN56A, ASN56B, ASN74A, ASN74B, ASN82B, ASN83B, ASN99B, ASP19A, ASP19B, ASP51A, ASP51B, ASP94B, GLN108B, GLN110B, GLN111A, GLN111B, GLN119B, GLN12A, GLN13A, GLN13B, GLN14A, GLN14B, GLN15A, GLN15B, GLN16A, GLN16B, GLN24A, GLN24B, GLN25A, GLN25B, GLN2A, GLN2B, GLN39B, GLN52A, GLN52B, GLN54B, GLN64B, GLN87B, GLU105B, GLU106B, GLU112B, GLU117B, GLU26A, GLU26B, GLU46A, GLU46B, GLU84B, GLU88B, GLU90B, GLU97B, GLU98B, GLY34A, GLY34B, GLY59A, GLY59B, GLY9A, HIS67A, ILE100B, ILE109B, ILE10A, ILE10B, ILE45A, ILE45B, LEU103B, LEU104B, LEU118B, LEU121B, LEU17A, LEU17B, LEU18A, LEU18B, LEU27A, LEU27B, LEU28A, LEU28B, LEU30A, LEU38A, LEU38B, LEU49A, LEU49B, LEU55A, LEU55B, LEU6A, LEU6B, LEU77B, LEU7A, LEU7B, LEU96B, LYS113B, LYS120B, LYS22A, LYS22B, LYS36A, LYS36B, LYS47A, LYS50A, LYS50B, LYS92B, MET115B, PHE62A, PHE62B, PHE95B, PRO71B, PRO73B, PRO79B, SER3A, SER3B, SER76B, THR101B, THR31A, THR31B, THR35A, THR35B, THR40B, THR43B, THR5A, THR68B, THR78B, THR85B, TRP33A, TRP58A, TRP58B, TRP72B, TRP81B, TRP86B, TRP89B, TYR116B, TYR48A, TYR48B, VAL11A, VAL11B, VAL20A, VAL20B, VAL21A, VAL21B, VAL32A, VAL32B, VAL42A, VAL42B, VAL70B, VAL93B
• A-C: ALA102A, ALA107A, ALA1A, ALA1C, ALA44C, ALA53A, ALA53C, ALA57A, ALA57C, ALA60A, ALA60C, ALA61A, ALA61C, ALA75A, ALA8A, ALA8C, ARG23A, ARG23C, ARG29A, ARG29C, ARG41C, ARG4A, ARG63A, ARG63C, ARG91A, ASN114A, ASN37A, ASN37C, ASN56A, ASN56C, ASN74A, ASN74C, ASN82A, ASN83A, ASN99A, ASP19A, ASP19C, ASP51A, ASP51C, ASP94A, GLN108A, GLN110A, GLN111A, GLN111C, GLN119A, GLN12C, GLN13A, GLN13C, GLN14A, GLN14C, GLN15A, GLN15C, GLN16A, GLN16C, GLN24A, GLN24C, GLN25A, GLN25C, GLN2A, GLN2C, GLN39A, GLN52A, GLN52C, GLN54A, GLN64A, GLN87A, GLU105A, GLU106A, GLU112A, GLU117A, GLU26A, GLU26C, GLU46A, GLU46C, GLU84A, GLU88A, GLU90A, GLU97A, GLU98A, GLY34A, GLY34C, GLY59A, GLY59C, GLY9C, HIS67C, ILE100A, ILE109A, ILE10A, ILE10C, ILE45A, ILE45C, LEU103A, LEU104A, LEU118A, LEU121A, LEU17A, LEU17C, LEU18A, LEU18C, LEU27A, LEU27C, LEU28A, LEU28C, LEU30C, LEU38A, LEU38C, LEU49A, LEU49C, LEU55A, LEU55C, LEU6A, LEU6C, LEU77A, LEU7A, LEU7C, LEU96A, LYS113A, LYS120A, LYS22A, LYS22C, LYS36A, LYS36C, LYS47C, LYS50A, LYS50C, LYS92A, MET115A, PHE62A, PHE62C, PHE95A, PRO71A, PRO73A, PRO79A, SER3A, SER3C, SER76A, THR101A, THR31A, THR31C, THR35A, THR35C, THR40A, THR40C, THR43A, THR5C, THR68A, THR78A, THR85A, TRP33C, TRP58A, TRP58C, TRP72A, TRP81A, TRP86A, TRP89A, TYR116A, TYR48A, TYR48C, VAL11A, VAL11C, VAL20A, VAL20C, VAL21A, VAL21C, VAL32A, VAL32C, VAL42A, VAL42C, VAL70A, VAL93A
• B-C: ALA102C, ALA107C, ALA1B, ALA1C, ALA44B, ALA53B, ALA53C, ALA57B, ALA57C, ALA60B, ALA60C, ALA61B, ALA61C, ALA75C, ALA8B, ALA8C, ARG23B, ARG23C, ARG29B, ARG29C, ARG41B, ARG4C, ARG63B, ARG63C, ARG91C, ASN114C, ASN37B, ASN37C, ASN56B, ASN56C, ASN74B, ASN74C, ASN82C, ASN83C, ASN99C, ASP19B, ASP19C, ASP51B, ASP51C, ASP94C, GLN108C, GLN110C, GLN111B, GLN111C, GLN119C, GLN12B, GLN13B, GLN13C, GLN14B, GLN14C, GLN15B, GLN15C, GLN16B, GLN16C, GLN24B, GLN24C, GLN25B, GLN25C, GLN2B, GLN2C, GLN39C, GLN52B, GLN52C, GLN54C, GLN64C, GLN87C, GLU105C, GLU106C, GLU112C, GLU117C, GLU26B, GLU26C, GLU46B, GLU46C, GLU84C, GLU88C, GLU90C, GLU97C, GLU98C, GLY34B, GLY34C, GLY59B, GLY59C, GLY9B, HIS67B, ILE100C, ILE109C, ILE10B, ILE10C, ILE45B, ILE45C, LEU103C, LEU104C, LEU118C, LEU121C, LEU17B, LEU17C, LEU18B, LEU18C, LEU27B, LEU27C, LEU28B, LEU28C, LEU30B, LEU38B, LEU38C, LEU49B, LEU49C, LEU55B, LEU55C, LEU6B, LEU6C, LEU77C, LEU7B, LEU7C, LEU96C, LYS113C, LYS120C, LYS22B, LYS22C, LYS36B, LYS36C, LYS47B, LYS50B, LYS50C, LYS92C, MET115C, PHE62B, PHE62C, PHE95C, PRO71C, PRO73C, PRO79C, SER3B, SER3C, SER76C, THR101C, THR31B, THR31C, THR35B, THR35C, THR40C, THR43C, THR5B, THR68C, THR78C, THR85C, TRP33B, TRP58B, TRP58C, TRP72C, TRP81C, TRP86C, TRP89C, TYR116C, TYR48B, TYR48C, VAL11B, VAL11C, VAL20B, VAL20C, VAL21B, VAL21C, VAL32B, VAL32C, VAL42B, VAL42C, VAL70C, VAL93C