3ZSF

crystal structure of the l-cystine solute receptor of neisseria gonorrhoeae in the unliganded open conformation

• Total interactions analyzed: 28
• Total true interactions: 11
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 171
  • Norm. En. per Res.: -1.1858
• Hub Node: B(3)

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	-18.5868	126.986	-226.635	-118.2357	170	11	0	10651	4	46	42
A-F	0.0	0.0	-4.0138	-4.0138	28	0	0	506	0	11	12
B-C	0.0	0.0	-0.2465	-0.2465	2	0	0	36	0	0	0
B-E	0.0	0.0	-5.4304	-5.4304	27	0	0	545	0	11	11
B-F	0.0	27.7218	-47.3501	-19.6283	26	0	1	1950	0	14	12
C-D	-29.6301	86.4179	-259.56	-202.7723	171	9	0	11072	4	46	46
C-H	-2.2341	0.0	-7.7443	-9.9784	35	2	0	803	0	11	14
D-G	0.0	0.0	-2.566	-2.566	25	0	0	342	0	11	12
D-H	0.0	26.0265	-45.249	-19.2225	26	0	1	1889	0	14	11
E-F	-28.3028	99.9102	-249.93	-178.3226	171	7	0	10697	4	43	44
G-H	-19.8733	90.3062	-213.838	-143.4051	170	11	0	9923	5	44	44

Interface residues

• A-B: ALA102A, ALA102B, ALA125A, ALA125B, ALA138A, ALA138B, ALA173A, ALA173B, ALA205A, ALA205B, ALA224A, ALA224B, ALA226A, ALA226B, ALA243A, ALA243B, ALA245A, ALA245B, ARG108A, ARG123A, ARG123B, ASN114A, ASN114B, ASN166A, ASN166B, ASN201A, ASN201B, ASN237A, ASN240A, ASN240B, ASN252A, ASN252B, ASP128A, ASP128B, ASP182A, ASP182B, ASP202A, ASP202B, ASP227A, ASP227B, ASP241A, ASP241B, ASP98A, ASP98B, GLN115A, GLN115B, GLN124A, GLN124B, GLN275A, GLN275B, GLN96A, GLN96B, GLU122A, GLU122B, GLU131A, GLU131B, GLU169A, GLU169B, GLU203A, GLU203B, GLU228A, GLU228B, GLU242A, GLU242B, GLU56A, GLU56B, GLY103A, GLY103B, GLY117A, GLY117B, GLY137A, GLY137B, GLY168B, GLY183B, GLY231A, GLY231B, GLY239A, GLY239B, ILE151A, ILE151B, ILE235A, ILE235B, LEU104A, LEU104B, LEU118A, LEU118B, LEU163A, LEU163B, LEU184B, LEU204A, LEU204B, LEU234A, LYS105A, LYS105B, LYS129A, LYS129B, LYS170A, LYS170B, LYS172A, LYS172B, LYS229A, LYS229B, LYS238A, LYS238B, LYS246B, LYS255A, LYS255B, MET100A, MET100B, MET101A, MET101B, PHE127A, PHE127B, PHE247A, PHE62A, PHE62B, PRO121A, PRO121B, PRO132A, PRO132B, PRO180B, PRO225A, PRO225B, SER120A, SER120B, SER130A, SER130B, SER136A, SER136B, SER162A, SER162B, SER165A, SER165B, SER232A, SER232B, SER248A, SER248B, SER99A, SER99B, THR119A, THR119B, THR126A, THR126B, THR164A, THR164B, THR249B, THR58A, THR58B, THR63A, THR63B, TRP135A, TRP135B, TRP222A, TRP222B, TRP97A, TRP97B, TYR167A, TYR167B, TYR59A, TYR59B, VAL112B, VAL116A, VAL116B, VAL181B, VAL230A, VAL230B, VAL236A, VAL236B, VAL244A, VAL244B
• A-F: ALA152A, ALA173A, ALA224F, ALA226F, ALA256F, ASN147A, ASN147F, ASP227F, ASP271F, GLN177A, GLN275F, GLY156A, GLY175A, GLY258F, GLY269F, LEU163A, LEU178A, LYS149F, LYS155A, LYS172A, LYS229F, LYS255F, LYS261F, LYS270F, PRO180A, PRO225F, SER223F, VAL274F
• B-C: LYS261C, SER38B
• B-E: ALA173E, ALA224B, ALA226B, ALA256B, ASN147E, ASP227B, ASP271B, GLN177E, GLN275B, GLY156E, GLY175E, GLY258B, GLY269B, LEU163E, LEU178E, LYS149B, LYS155E, LYS158E, LYS172E, LYS219B, LYS229B, LYS255B, LYS261B, LYS270B, PRO225B, SER223B, VAL274B
• B-F: ALA250B, ALA250F, ALA256B, ALA256F, ASN252B, ASN252F, ASP257B, ASP257F, GLU253B, GLU253F, GLY258B, GLY258F, ILE251B, ILE251F, LEU254B, LEU254F, LYS255B, LYS255F, LYS85B, LYS85F, SER248B, SER248F, THR249B, THR249F, THR259B, THR259F
• C-D: ALA102C, ALA102D, ALA106C, ALA106D, ALA125C, ALA125D, ALA138C, ALA138D, ALA173C, ALA173D, ALA174D, ALA205C, ALA205D, ALA224C, ALA224D, ALA226C, ALA226D, ALA243C, ALA243D, ALA245C, ALA245D, ARG123C, ARG123D, ASN114C, ASN114D, ASN166C, ASN166D, ASN201C, ASN201D, ASN237C, ASN240C, ASN240D, ASN252C, ASN252D, ASP128C, ASP128D, ASP182C, ASP182D, ASP202C, ASP202D, ASP227C, ASP227D, ASP241C, ASP241D, ASP98C, ASP98D, GLN115C, GLN115D, GLN124C, GLN124D, GLN275C, GLN275D, GLN96C, GLN96D, GLU122C, GLU122D, GLU131C, GLU131D, GLU169C, GLU169D, GLU203C, GLU203D, GLU228C, GLU228D, GLU242C, GLU242D, GLU56C, GLU56D, GLY103C, GLY103D, GLY117C, GLY117D, GLY137C, GLY137D, GLY168D, GLY183D, GLY231C, GLY231D, GLY233C, GLY233D, GLY239C, GLY239D, ILE151C, ILE151D, ILE235C, ILE235D, LEU104D, LEU118C, LEU118D, LEU163C, LEU163D, LEU184D, LEU204C, LEU204D, LEU234C, LYS105C, LYS105D, LYS129C, LYS129D, LYS170C, LYS170D, LYS172C, LYS172D, LYS229C, LYS229D, LYS238C, LYS238D, LYS246D, MET100C, MET100D, MET101C, MET101D, PHE127C, PHE127D, PHE247C, PHE62C, PHE62D, PRO121C, PRO121D, PRO132C, PRO132D, PRO180D, PRO225C, PRO225D, SER120C, SER120D, SER130C, SER130D, SER136C, SER136D, SER162C, SER162D, SER165C, SER165D, SER232C, SER232D, SER248C, SER248D, SER99C, SER99D, THR119C, THR119D, THR126C, THR126D, THR164C, THR164D, THR249D, THR58C, THR58D, THR63C, THR63D, TRP135C, TRP135D, TRP222C, TRP222D, TRP97C, TRP97D, TYR167C, TYR167D, TYR59C, TYR59D, VAL112D, VAL116C, VAL116D, VAL181D, VAL230C, VAL230D, VAL236C, VAL236D, VAL244C, VAL244D
• C-H: ALA152C, ALA173C, ALA174C, ALA224H, ALA226H, ALA256H, ASN147C, ASN147H, ASP153H, ASP227H, ASP271H, GLN177C, GLN275H, GLU265H, GLY156C, GLY175C, GLY258H, GLY269H, LEU163C, LEU178C, LYS149H, LYS155C, LYS158C, LYS172C, LYS219H, LYS229H, LYS255H, LYS261H, LYS270H, PRO225H, SER150H, SER223H, TRP135H, VAL157C, VAL274H
• D-G: ALA173G, ALA226D, ASN147D, ASN147G, ASP153D, ASP271D, GLN177G, GLN275D, GLY156G, GLY175G, GLY269D, LEU163G, LEU178G, LYS149D, LYS155G, LYS158G, LYS172G, LYS219D, LYS261D, LYS270D, PRO225D, SER146G, SER150D, SER223D, VAL274D
• D-H: ALA250D, ALA250H, ALA256D, ALA256H, ASN252D, ASN252H, ASP257D, ASP257H, GLU253D, GLU253H, GLY258D, GLY258H, ILE251D, ILE251H, LEU254D, LEU254H, LYS255D, LYS255H, LYS85D, LYS85H, SER248D, SER248H, THR249D, THR249H, THR259D, THR259H
• E-F: ALA102E, ALA102F, ALA106E, ALA125E, ALA125F, ALA138E, ALA138F, ALA173E, ALA173F, ALA174E, ALA205E, ALA205F, ALA224E, ALA224F, ALA226E, ALA226F, ALA243E, ALA243F, ALA245E, ALA245F, ARG108E, ARG123E, ARG123F, ASN114E, ASN114F, ASN166E, ASN166F, ASN201E, ASN201F, ASN237E, ASN240E, ASN240F, ASN252E, ASN252F, ASP128E, ASP128F, ASP182E, ASP182F, ASP202E, ASP202F, ASP227E, ASP227F, ASP241E, ASP241F, ASP98E, ASP98F, GLN115E, GLN115F, GLN124E, GLN124F, GLN275E, GLN275F, GLN96E, GLN96F, GLU122E, GLU122F, GLU131E, GLU131F, GLU169E, GLU169F, GLU203E, GLU203F, GLU228E, GLU228F, GLU242E, GLU242F, GLU56E, GLU56F, GLY103E, GLY103F, GLY117E, GLY117F, GLY137E, GLY137F, GLY168F, GLY183F, GLY231E, GLY231F, GLY239E, GLY239F, ILE151E, ILE151F, ILE235E, ILE235F, LEU104E, LEU104F, LEU118E, LEU118F, LEU163E, LEU163F, LEU184F, LEU204E, LEU204F, LEU234E, LYS105E, LYS105F, LYS129E, LYS129F, LYS170E, LYS170F, LYS172E, LYS172F, LYS229E, LYS229F, LYS238E, LYS238F, LYS246F, LYS255F, MET100E, MET100F, MET101E, MET101F, PHE127E, PHE127F, PHE247E, PHE62E, PHE62F, PRO121E, PRO121F, PRO132E, PRO132F, PRO180F, PRO225E, PRO225F, SER120E, SER120F, SER130E, SER130F, SER136E, SER136F, SER162E, SER162F, SER165E, SER165F, SER232E, SER232F, SER248E, SER248F, SER99E, SER99F, THR119E, THR119F, THR126E, THR126F, THR164E, THR164F, THR249F, THR58E, THR58F, THR63E, THR63F, TRP135E, TRP135F, TRP222E, TRP222F, TRP97E, TRP97F, TYR167E, TYR167F, TYR59E, TYR59F, VAL112F, VAL116E, VAL116F, VAL181F, VAL230E, VAL230F, VAL236E, VAL236F, VAL244E, VAL244F
• G-H: ALA102G, ALA102H, ALA106G, ALA125G, ALA125H, ALA138G, ALA138H, ALA152G, ALA173G, ALA173H, ALA174G, ALA174H, ALA205G, ALA205H, ALA224G, ALA224H, ALA226G, ALA226H, ALA243G, ALA243H, ALA245G, ALA245H, ARG108G, ARG123G, ARG123H, ASN114G, ASN114H, ASN166G, ASN166H, ASN201G, ASN201H, ASN237G, ASN240G, ASN240H, ASN252G, ASN252H, ASP128G, ASP128H, ASP182G, ASP182H, ASP202G, ASP202H, ASP227G, ASP227H, ASP241G, ASP241H, ASP98G, ASP98H, GLN115G, GLN115H, GLN124G, GLN124H, GLN275G, GLN275H, GLN96G, GLN96H, GLU122G, GLU122H, GLU131G, GLU131H, GLU169G, GLU169H, GLU203G, GLU203H, GLU228G, GLU228H, GLU242G, GLU242H, GLU56G, GLU56H, GLY103G, GLY103H, GLY117G, GLY117H, GLY137G, GLY137H, GLY168H, GLY183H, GLY231G, GLY231H, GLY239G, GLY239H, ILE151G, ILE151H, ILE235G, ILE235H, LEU118G, LEU118H, LEU163G, LEU163H, LEU184H, LEU204G, LEU204H, LEU234G, LYS105G, LYS105H, LYS129G, LYS129H, LYS170G, LYS170H, LYS172G, LYS172H, LYS229G, LYS229H, LYS238G, LYS238H, LYS246H, LYS255H, MET100G, MET100H, MET101G, MET101H, PHE127G, PHE127H, PHE247G, PHE62G, PHE62H, PRO121G, PRO121H, PRO132G, PRO132H, PRO180H, PRO225G, PRO225H, SER120G, SER120H, SER130G, SER130H, SER136G, SER136H, SER162G, SER162H, SER165G, SER165H, SER232G, SER232H, SER248G, SER248H, SER99G, SER99H, THR119G, THR119H, THR126G, THR126H, THR164G, THR164H, THR58G, THR58H, THR63G, THR63H, TRP135G, TRP135H, TRP222G, TRP222H, TRP97G, TRP97H, TYR167G, TYR167H, TYR59G, TYR59H, VAL112H, VAL116G, VAL116H, VAL181H, VAL230G, VAL230H, VAL236G, VAL236H, VAL244G, VAL244H