2RHS

phers from staphylococcus haemolyticus- rational protein engineering and inhibitor studies

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 180
  • Norm. En. per Res.: -5.4541
• Hub Node: A(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	-253.6771	-35.3903	-1006.61	-1295.6774	321	48	18	39250	6	118	117
A-C	0.0	0.0	-17.03	-17.03	22	0	1	673	0	0	7
A-D	-212.584	-129.9366	-639.211	-981.7315	180	38	18	23306	10	72	60
B-C	-230.2691	-163.1274	-662.992	-1056.3885	194	36	19	24318	12	74	66
B-D	-27.1315	-9.9888	-169.517	-206.6373	124	9	7	8215	2	36	35
C-D	-219.2862	-45.5727	-991.294	-1256.1529	321	59	19	39809	11	122	120

Interface residues

• A-B: ALA154A, ALA22B, ALA289A, ALA473B, ALA513B, ALA518B, ALA549B, ALA551B, ALA564B, ALA570B, ALA612B, ARG102A, ARG114A, ARG155A, ARG170A, ARG172B, ARG179A, ARG184A, ARG200A, ARG201A, ARG248A, ARG24B, ARG250A, ARG27B, ARG330A, ARG338A, ARG352B, ARG356B, ARG357B, ARG474B, ARG499B, ARG504B, ARG554B, ARG571B, ARG577B, ARG583B, ARG631B, ASN171B, ASN223A, ASN295A, ASN305A, ASN335A, ASN421B, ASN516B, ASN568B, ASN573B, ASN588B, ASN611B, ASP121A, ASP132A, ASP139A, ASP156A, ASP159A, ASP165A, ASP202A, ASP204A, ASP205A, ASP221A, ASP228A, ASP264A, ASP317A, ASP328A, ASP336A, ASP33B, ASP461B, ASP467B, ASP479B, ASP575B, ASP595B, ASP96A, CYS194A, GLN103A, GLN138A, GLN158A, GLN187A, GLN211A, GLN342A, GLN500B, GLN517B, GLN614B, GLU117A, GLU118A, GLU120A, GLU129A, GLU135A, GLU137A, GLU166A, GLU184B, GLU234A, GLU23B, GLU246A, GLU258A, GLU262A, GLU285A, GLU306A, GLU31B, GLU341A, GLU369B, GLU466B, GLU470B, GLU471B, GLU480B, GLU490B, GLU495B, GLU508B, GLU511B, GLU563B, GLU580B, GLU590B, GLU592B, GLU596B, GLU598B, GLU607B, GLU618B, GLY107A, GLY125A, GLY127A, GLY133A, GLY188A, GLY196A, GLY231A, GLY290A, GLY29B, GLY309A, GLY425B, GLY477B, GLY489B, GLY494B, GLY512B, GLY514B, GLY582B, GLY587B, GLY589B, GLY591B, HIS110A, HIS152A, HIS208A, HIS210A, HIS293A, HIS353B, HIS501B, HIS550B, HIS560B, ILE104A, ILE106A, ILE119A, ILE130A, ILE163A, ILE167A, ILE192A, ILE193A, ILE224A, ILE247A, ILE25B, ILE284A, ILE30B, ILE329A, ILE424B, ILE462B, ILE464B, ILE469B, ILE475B, ILE481B, ILE519B, ILE540B, ILE581B, ILE95A, LEU112A, LEU122A, LEU124A, LEU126A, LEU168A, LEU168B, LEU218A, LEU229A, LEU233A, LEU235A, LEU249A, LEU340A, LEU468B, LEU485B, LEU496B, LEU510B, LEU515B, LEU523B, LEU542B, LEU543B, LEU553B, LEU557B, LEU561B, LEU578B, LEU593B, LEU99A, LYS109A, LYS150A, LYS191A, LYS197A, LYS222A, LYS225A, LYS230A, LYS238A, LYS344A, LYS370B, LYS419B, LYS422B, LYS465B, LYS507B, LYS572B, LYS574B, LYS616B, MET157A, MET169A, MET226A, MET291A, MET544B, MET546B, PHE123A, PHE161A, PHE212A, PHE254A, PHE310A, PHE332A, PHE339A, PHE343A, PHE426B, PHE488B, PHE585B, PHE586B, PRO100A, PRO111A, PRO153A, PRO170B, PRO189A, PRO195A, PRO251A, PRO255A, PRO259A, PRO294A, PRO348B, PRO482B, PRO486B, PRO545B, PRO594B, SER101A, SER105A, SER108A, SER151A, SER160A, SER203A, SER209A, SER227A, SER252A, SER260A, SER304A, SER308A, SER483B, SER484B, SER493B, SER522B, SER541B, SER547B, THR113A, THR164A, THR169B, THR173A, THR213A, THR232A, THR257A, THR26B, THR28B, THR334A, THR423B, THR492B, THR497B, THR503B, THR505B, THR509B, THR520B, THR539B, THR552B, THR565B, THR98A, TRP283A, TRP613B, TYR128A, TYR134A, TYR141A, TYR162A, TYR199A, TYR253A, TYR331A, TYR333A, TYR478B, TYR521B, TYR567B, TYR579B, TYR608B, VAL116A, VAL131A, VAL136A, VAL176A, VAL190A, VAL198A, VAL219A, VAL220A, VAL236A, VAL261A, VAL263A, VAL32B, VAL337A, VAL349B, VAL420B, VAL472B, VAL487B, VAL491B, VAL524B, VAL569B, VAL576B, VAL609B, VAL610B, VAL97A
• A-C: ARG102A, ARG102C, ASP121A, ASP121C, GLY125A, GLY125C, GLY127A, GLY127C, ILE104A, ILE104C, LEU122A, LEU122C, LEU124A, LEU124C, LEU126A, LEU126C, LYS191A, LYS191C, PHE123A, PHE123C, TYR128A, TYR128C
• A-D: ALA237A, ALA243A, ALA320A, ALA345A, ALA513D, ALA625D, ALA633D, ALA644D, ALA656D, ALA698D, ALA764D, ALA91A, ARG102A, ARG114A, ARG245A, ARG338A, ARG349A, ARG499D, ARG577D, ARG631D, ARG654D, ARG683D, ASN335A, ASN637D, ASN703D, ASN87A, ASP121A, ASP244A, ASP328A, ASP336A, ASP348A, ASP498D, ASP621D, ASP630D, ASP724D, ASP749D, ASP96A, GLN103A, GLN342A, GLN674D, GLN696D, GLN706D, GLN88A, GLN89A, GLU117A, GLU118A, GLU120A, GLU327A, GLU341A, GLU347A, GLU351A, GLU495D, GLU618D, GLU619D, GLU634D, GLU670D, GLU705D, GLU729D, GLU92A, GLU93A, GLY107A, GLY125A, GLY127A, GLY242A, GLY325A, GLY350A, GLY494D, GLY512D, GLY514D, GLY627D, GLY645D, GLY653D, GLY669D, GLY700D, HIS501D, HIS651D, HIS672D, HIS723D, ILE104A, ILE106A, ILE326A, ILE620D, ILE624D, ILE657D, ILE668D, ILE702D, ILE707D, ILE765D, ILE95A, LEU122A, LEU124A, LEU126A, LEU235A, LEU240A, LEU340A, LEU496D, LEU506D, LEU510D, LEU515D, LEU604D, LEU636D, LEU638D, LEU650D, LEU671D, LEU730D, LEU746D, LEU90A, LEU99A, LYS109A, LYS238A, LYS239A, LYS323A, LYS344A, LYS502D, LYS626D, LYS635D, LYS643D, LYS646D, LYS709D, LYS731D, LYS758D, LYS761D, MET321A, MET695D, PHE123A, PHE241A, PHE339A, PHE343A, PHE622D, PHE623D, PHE710D, PHE748D, PRO100A, PRO111A, PRO652D, PRO673D, PRO708D, PRO711D, PRO726D, SER101A, SER105A, SER108A, SER493D, SER641D, SER727D, SER728D, THR232A, THR334A, THR492D, THR497D, THR503D, THR505D, THR509D, THR655D, THR745D, THR94A, THR98A, TYR128A, TYR324A, TYR331A, TYR608D, TYR642D, TYR685D, TYR691D, TYR701D, TYR704D, VAL337A, VAL346A, VAL491D, VAL609D, VAL628D, VAL629D, VAL632D, VAL697D, VAL699D, VAL725D, VAL747D, VAL750D, VAL763D, VAL97A
• B-C: ALA237C, ALA243C, ALA320C, ALA345C, ALA513B, ALA625B, ALA633B, ALA644B, ALA656B, ALA676B, ALA677B, ALA698B, ALA91C, ARG102C, ARG114C, ARG245C, ARG338C, ARG349C, ARG499B, ARG577B, ARG631B, ARG654B, ARG683B, ASN335C, ASN637B, ASN703B, ASN87C, ASP121C, ASP328C, ASP336C, ASP348C, ASP498B, ASP621B, ASP630B, ASP678B, ASP724B, ASP749B, ASP96C, GLN103C, GLN342C, GLN674B, GLN696B, GLN706B, GLN88C, GLN89C, GLU117C, GLU118C, GLU120C, GLU327C, GLU341C, GLU347C, GLU351C, GLU495B, GLU508B, GLU618B, GLU619B, GLU634B, GLU670B, GLU705B, GLU729B, GLU752B, GLU92C, GLU93C, GLY107C, GLY125C, GLY127C, GLY231C, GLY242C, GLY325C, GLY350C, GLY494B, GLY512B, GLY514B, GLY627B, GLY645B, GLY653B, GLY669B, GLY700B, GLY712B, HIS501B, HIS651B, HIS672B, HIS723B, ILE104C, ILE106C, ILE119C, ILE326C, ILE620B, ILE624B, ILE657B, ILE668B, ILE702B, ILE707B, ILE765B, ILE95C, LEU122C, LEU124C, LEU126C, LEU235C, LEU240C, LEU340C, LEU496B, LEU506B, LEU510B, LEU515B, LEU604B, LEU636B, LEU638B, LEU650B, LEU671B, LEU730B, LEU746B, LEU770B, LEU82C, LEU86C, LEU90C, LEU99C, LYS109C, LYS238C, LYS239C, LYS269C, LYS323C, LYS344C, LYS502B, LYS626B, LYS635B, LYS643B, LYS646B, LYS709B, LYS731B, LYS761B, LYS85C, MET321C, MET695B, MET83C, PHE123C, PHE241C, PHE268C, PHE332C, PHE339C, PHE343C, PHE622B, PHE623B, PHE710B, PHE748B, PRO100C, PRO111C, PRO652B, PRO673B, PRO708B, PRO711B, PRO726B, SER101C, SER105C, SER108C, SER493B, SER641B, SER727B, SER728B, THR232C, THR334C, THR492B, THR497B, THR503B, THR505B, THR509B, THR655B, THR745B, THR94C, THR98C, TYR128C, TYR324C, TYR331C, TYR608B, TYR642B, TYR685B, TYR691B, TYR701B, TYR704B, VAL337C, VAL346C, VAL491B, VAL609B, VAL628B, VAL629B, VAL632B, VAL675B, VAL697B, VAL699B, VAL725B, VAL747B, VAL750B, VAL763B, VAL97C
• B-D: ALA513B, ALA513D, ALA612B, ALA612D, ALA764B, ALA764D, ARG504B, ARG504D, ARG571B, ARG571D, ARG631B, ARG631D, ARG766B, ARG766D, ASN568B, ASN568D, ASN573B, ASN573D, ASN611B, ASN611D, ASP621B, ASP621D, ASP749B, ASP749D, GLN614B, GLN614D, GLU490B, GLU490D, GLU508B, GLU508D, GLU511B, GLU511D, GLU618B, GLU618D, GLU619B, GLU619D, GLY489B, GLY489D, GLY494B, GLY494D, GLY512B, GLY512D, GLY514B, GLY514D, GLY615B, GLY615D, GLY627B, GLY627D, HIS501B, HIS501D, ILE620B, ILE620D, ILE624B, ILE624D, ILE707B, ILE707D, LEU485B, LEU485D, LEU496B, LEU496D, LEU506D, LEU510B, LEU510D, LEU515B, LEU515D, LEU746B, LEU746D, LYS572B, LYS572D, LYS574B, LYS616B, LYS616D, LYS617B, LYS617D, LYS626B, LYS626D, LYS635B, LYS635D, LYS709B, PHE488B, PHE488D, PHE622B, PHE622D, PHE623B, PHE623D, PHE748B, PHE748D, PRO486B, PRO486D, PRO708D, PRO711B, PRO711D, SER484B, SER484D, SER493B, SER493D, THR492B, THR492D, THR505B, THR505D, THR509B, THR509D, TRP613B, TRP613D, TYR567B, TYR567D, TYR608B, TYR608D, TYR751B, TYR751D, VAL487B, VAL487D, VAL491B, VAL491D, VAL609B, VAL609D, VAL610B, VAL610D, VAL747B, VAL747D, VAL750B, VAL750D, VAL763B, VAL763D
• C-D: ALA154C, ALA289C, ALA473D, ALA513D, ALA518D, ALA549D, ALA551D, ALA564D, ALA570D, ALA612D, ARG102C, ARG114C, ARG155C, ARG170C, ARG172D, ARG179C, ARG184C, ARG200C, ARG201C, ARG248C, ARG24D, ARG250C, ARG27D, ARG330C, ARG338C, ARG352D, ARG356D, ARG361D, ARG474D, ARG499D, ARG504D, ARG554D, ARG571D, ARG577D, ARG583D, ARG631D, ASN147C, ASN171D, ASN223C, ASN295C, ASN305C, ASN335C, ASN421D, ASN516D, ASN568D, ASN573D, ASN588D, ASN611D, ASP121C, ASP132C, ASP139C, ASP156C, ASP159C, ASP165C, ASP202C, ASP204C, ASP205C, ASP221C, ASP228C, ASP317C, ASP336C, ASP461D, ASP467D, ASP479D, ASP575D, ASP595D, ASP96C, CYS194C, GLN103C, GLN138C, GLN158C, GLN187C, GLN211C, GLN342C, GLN500D, GLN517D, GLN614D, GLU117C, GLU118C, GLU120C, GLU129C, GLU135C, GLU137C, GLU166C, GLU234C, GLU23D, GLU258C, GLU262C, GLU298C, GLU306C, GLU31D, GLU341C, GLU369D, GLU418D, GLU466D, GLU470D, GLU471D, GLU480D, GLU490D, GLU495D, GLU508D, GLU511D, GLU563D, GLU580D, GLU590D, GLU592D, GLU596D, GLU598D, GLU607D, GLU618D, GLY107C, GLY125C, GLY127C, GLY133C, GLY188C, GLY196C, GLY231C, GLY290C, GLY29D, GLY309C, GLY425D, GLY477D, GLY489D, GLY494D, GLY512D, GLY514D, GLY582D, GLY587D, GLY589D, GLY591D, HIS110C, HIS152C, HIS208C, HIS210C, HIS293C, HIS353D, HIS501D, HIS550D, HIS560D, ILE104C, ILE106C, ILE119C, ILE130C, ILE163C, ILE167C, ILE192C, ILE193C, ILE224C, ILE247C, ILE25D, ILE30D, ILE329C, ILE424D, ILE462D, ILE464D, ILE469D, ILE475D, ILE481D, ILE519D, ILE540D, ILE581D, ILE620D, ILE95C, LEU112C, LEU122C, LEU124C, LEU126C, LEU148C, LEU168C, LEU168D, LEU218C, LEU229C, LEU233C, LEU235C, LEU249C, LEU297C, LEU340C, LEU468D, LEU485D, LEU496D, LEU506D, LEU510D, LEU515D, LEU523D, LEU542D, LEU543D, LEU553D, LEU557D, LEU561D, LEU578D, LEU593D, LEU99C, LYS109C, LYS150C, LYS191C, LYS197C, LYS222C, LYS225C, LYS230C, LYS238C, LYS344C, LYS370D, LYS419D, LYS422D, LYS465D, LYS507D, LYS572D, LYS574D, LYS616D, MET157C, MET169C, MET226C, MET291C, MET544D, MET546D, PHE123C, PHE161C, PHE212C, PHE254C, PHE310C, PHE332C, PHE339C, PHE343C, PHE426D, PHE488D, PHE585D, PRO100C, PRO111C, PRO149C, PRO153C, PRO170D, PRO189C, PRO195C, PRO251C, PRO255C, PRO259C, PRO294C, PRO348D, PRO482D, PRO486D, PRO545D, PRO594D, SER101C, SER105C, SER108C, SER151C, SER160C, SER203C, SER209C, SER227C, SER252C, SER260C, SER304C, SER308C, SER483D, SER484D, SER493D, SER522D, SER541D, SER547D, THR113C, THR164C, THR169D, THR213C, THR232C, THR257C, THR26D, THR28D, THR334C, THR423D, THR463D, THR492D, THR497D, THR503D, THR505D, THR509D, THR520D, THR539D, THR552D, THR565D, THR605D, THR98C, TRP613D, TYR128C, TYR134C, TYR141C, TYR162C, TYR199C, TYR253C, TYR307C, TYR331C, TYR333C, TYR478D, TYR521D, TYR567D, TYR579D, TYR608D, VAL116C, VAL131C, VAL136C, VAL176C, VAL190C, VAL198C, VAL219C, VAL220C, VAL236C, VAL261C, VAL263C, VAL292C, VAL337C, VAL349D, VAL420D, VAL472D, VAL487D, VAL491D, VAL524D, VAL569D, VAL576D, VAL609D, VAL610D, VAL97C