1XEF

crystal structure of the atp/mg2+ bound composite dimer of hlyb-nbd

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 156
  • Norm. En. per Res.: -2.8087
• 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	-39.3699	-72.736	-294.858	-406.9639	157	14	8	12862	3	56	47
A-D	-11.1082	-28.656	-51.7609	-91.5251	34	0	0	2226	2	17	10
B-C	0.0	0.0	-0.5202	-0.5202	4	0	0	61	0	3	0
B-D	-3.6325	-7.5178	-32.4168	-43.5671	35	0	0	1392	0	14	14
C-D	-45.1201	-93.4653	-299.579	-438.1644	156	19	8	12973	3	59	49

Interface residues

• A-B: ALA584B, ALA604A, ALA604B, ALA632A, ALA632B, ALA635A, ALA635B, ALA661A, ALA661B, ALA662A, ALA662B, ARG476A, ARG503A, ARG503B, ARG592A, ARG592B, ARG611A, ARG611B, ARG613A, ARG613B, ARG646A, ARG646B, ARG663A, ARG663B, ASN552A, ASN552B, ASN669B, ASP480A, ASP480B, ASP551A, ASP551B, ASP630A, ASP630B, ASP637A, ASP637B, ASP707A, ASP707B, GLN550A, GLN550B, GLN610A, GLN610B, GLN612A, GLN612B, GLN703A, GLN703B, GLN705A, GLN705B, GLU590A, GLU590B, GLU593A, GLU601B, GLU631A, GLU631B, GLU639A, GLU639B, GLU641A, GLU641B, GLU677A, GLY502A, GLY502B, GLY505A, GLY505B, GLY507A, GLY507B, GLY583A, GLY583B, GLY605A, GLY605B, GLY608A, GLY608B, GLY609A, GLY609B, HIS642A, HIS642B, HIS687A, HIS687B, ILE484A, ILE484B, ILE660A, ILE660B, LEU549A, LEU549B, LEU591A, LEU591B, LEU606A, LEU606B, LEU636A, LEU636B, LEU664A, LEU664B, LEU697A, LEU697B, LEU701A, LEU701B, LEU704A, LEU704B, LYS478A, LYS478B, LYS508A, LYS508B, LYS513A, LYS513B, LYS668A, LYS668B, LYS678A, LYS678B, LYS688B, MET645B, PHE587A, PHE587B, PRO479A, PRO482A, PRO482B, SER481A, SER481B, SER504A, SER504B, SER506A, SER506B, SER509A, SER509B, SER607A, SER607B, SER634A, SER634B, SER640A, SER640B, SER665A, SER665B, SER706A, SER706B, THR510A, THR510B, THR597A, THR597B, THR633A, THR633B, THR666A, THR666B, TYR477A, TYR477B, TYR519A, TYR519B, TYR638A, TYR638B, TYR698A, TYR698B, TYR700A, TYR700B, TYR702A, TYR702B, VAL501A, VAL501B, VAL553A, VAL553B, VAL643A, VAL643B
• A-D: ARG503A, ASP707A, GLN703A, GLU573D, GLU677A, GLU683A, GLU695A, GLY569D, HIS585D, ILE560D, ILE576D, LEU581D, LEU697A, LEU701A, LEU704A, LYS574D, LYS580D, LYS650D, LYS653D, LYS678A, MET570D, PRO568D, PRO694A, SER571D, SER589D, SER696A, SER699A, TYR577D, TYR595D, TYR698A, TYR700A, VAL572D, VAL575D, VAL682A
• B-C: ASP480C, HIS649B, LYS650B, LYS653B
• B-D: ARG592D, ARG646B, ASN596D, ASN647B, ASP586B, GLU573D, GLU590B, GLU590D, GLU593D, GLU639B, GLY569D, GLY583B, GLY594D, HIS585D, HIS642B, HIS649B, ILE560D, ILE576D, ILE588D, ILE598D, LEU581B, LEU591D, LYS580B, LYS650B, LYS653B, PHE587D, PRO568D, SER558D, SER571D, SER589D, THR597D, TYR577B, TYR595D, VAL572D, VAL643B
• C-D: ALA584C, ALA604C, ALA604D, ALA632C, ALA632D, ALA635C, ALA635D, ALA661C, ALA661D, ALA662C, ALA662D, ARG476C, ARG476D, ARG503C, ARG503D, ARG592C, ARG592D, ARG611C, ARG611D, ARG613C, ARG613D, ARG646D, ARG663C, ARG663D, ASN552C, ASN552D, ASN669C, ASN669D, ASP480C, ASP480D, ASP551C, ASP551D, ASP630C, ASP630D, ASP637C, ASP637D, ASP707C, ASP707D, GLN550C, GLN550D, GLN602D, GLN610C, GLN610D, GLN612C, GLN612D, GLN703C, GLN703D, GLN705C, GLN705D, GLU590C, GLU590D, GLU593C, GLU601D, GLU631C, GLU631D, GLU639C, GLU639D, GLU641C, GLU641D, GLU677C, GLY502C, GLY502D, GLY505C, GLY505D, GLY507C, GLY507D, GLY583C, GLY583D, GLY605C, GLY605D, GLY608C, GLY608D, GLY609C, GLY609D, HIS642C, HIS642D, HIS687C, HIS687D, ILE484C, ILE484D, ILE660C, ILE660D, LEU549C, LEU549D, LEU591C, LEU591D, LEU606C, LEU606D, LEU636C, LEU636D, LEU664C, LEU664D, LEU697C, LEU697D, LEU701C, LEU701D, LEU704C, LEU704D, LYS478C, LYS478D, LYS508C, LYS508D, LYS513C, LYS513D, LYS668C, LYS668D, LYS678C, LYS678D, MET645D, PHE587C, PHE587D, PRO479C, PRO482C, PRO482D, SER481C, SER481D, SER504C, SER504D, SER506C, SER506D, SER509C, SER509D, SER607C, SER607D, SER634C, SER634D, SER640C, SER640D, SER665C, SER665D, SER706C, SER706D, THR510C, THR510D, THR597C, THR633C, THR633D, THR666C, THR666D, TYR477C, TYR477D, TYR519C, TYR519D, TYR638C, TYR638D, TYR698C, TYR700C, TYR700D, TYR702C, TYR702D, VAL483C, VAL501C, VAL501D, VAL553C, VAL643C, VAL643D