3G9K

crystal structure of bacillus anthracis transpeptidase enzyme capd

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: L-S
  • Int. Res.: 342
  • Norm. En. per Res.: -5.3751
• Hub Node: L(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
L-S	-378.1571	-54.6636	-1405.45	-1838.2707	342	76	43	53790	2	80	90
L-D	0.0	2.7536	-16.6983	-13.9447	29	3	0	1029	1	21	20
L-F	-2.11	12.6327	-28.2079	-17.6852	36	0	0	1486	0	32	38
D-F	-358.2025	-66.2208	-1358.57	-1782.9933	339	62	42	51847	2	77	91

Interface residues

• L-S: ALA134L, ALA159L, ALA176L, ALA207L, ALA227L, ALA229L, ALA234L, ALA264L, ALA280L, ALA293L, ALA306L, ALA382S, ALA412S, ALA467S, ALA495S, ALA502S, ALA515S, ALA53L, ALA58L, ALA72L, ALA75L, ALA76L, ALA90L, ARG113L, ARG172L, ARG179L, ARG208L, ARG228L, ARG249L, ARG304L, ARG310L, ARG360S, ARG406S, ARG408S, ARG432S, ARG459S, ARG483S, ARG519S, ARG520S, ASN255L, ASN313L, ASN369S, ASN373S, ASN387S, ASN388S, ASN392S, ASN431S, ASN465S, ASN479S, ASN510S, ASN521S, ASN527S, ASN68L, ASP105L, ASP111L, ASP166L, ASP167L, ASP174L, ASP205L, ASP240L, ASP260L, ASP288L, ASP290L, ASP359S, ASP361S, ASP419S, ASP442S, ASP506S, ASP509S, ASP517S, ASP74L, GLN203L, GLN275L, GLN389S, GLN391S, GLN435S, GLN501S, GLU107L, GLU114L, GLU247L, GLU281L, GLU284L, GLU300L, GLU301L, GLU421S, GLU457S, GLU463S, GLU476S, GLU480S, GLU507S, GLU60L, GLU87L, GLY128L, GLY131L, GLY225L, GLY243L, GLY254L, GLY258L, GLY270L, GLY315L, GLY362S, GLY376S, GLY378S, GLY383S, GLY404S, GLY420S, GLY424S, GLY426S, GLY429S, GLY430S, GLY447S, GLY449S, GLY47L, GLY485S, GLY499S, GLY50L, GLY514S, GLY516S, GLY518S, GLY522S, GLY62L, GLY69L, GLY70L, GLY84L, GLY92L, GLY94L, GLY95L, GLY96L, GLY97L, GLY98L, HIS126L, HIS291L, HIS354S, HIS446S, HIS55L, HIS89L, ILE101L, ILE102L, ILE110L, ILE127L, ILE139L, ILE180L, ILE187L, ILE213L, ILE230L, ILE236L, ILE241L, ILE302L, ILE357S, ILE358S, ILE423S, ILE425S, ILE433S, ILE436S, ILE440S, ILE454S, ILE455S, ILE471S, ILE504S, ILE512S, ILE77L, ILE93L, LEU100L, LEU169L, LEU173L, LEU175L, LEU185L, LEU201L, LEU206L, LEU210L, LEU273L, LEU274L, LEU277L, LEU279L, LEU314L, LEU371S, LEU386S, LEU390S, LEU416S, LEU437S, LEU441S, LEU451S, LEU473S, LEU481S, LEU486S, LEU503S, LEU57L, LEU66L, LEU83L, LEU88L, LYS104L, LYS106L, LYS177L, LYS184L, LYS212L, LYS232L, LYS235L, LYS245L, LYS253L, LYS278L, LYS282L, LYS287L, LYS298L, LYS311L, LYS379S, LYS405S, LYS417S, LYS418S, LYS443S, LYS448S, LYS464S, LYS46L, LYS478S, LYS484S, LYS505S, LYS525S, LYS64L, LYS67L, PHE109L, PHE132L, PHE188L, PHE221L, PHE268L, PHE355S, PHE374S, PHE375S, PHE384S, PHE385S, PHE410S, PHE460S, PHE462S, PHE496S, PRO117L, PRO125L, PRO130L, PRO194L, PRO251L, PRO265L, PRO266L, PRO267L, PRO403S, PRO413S, PRO428S, PRO434S, PRO439S, PRO494S, PRO56L, SER103L, SER145L, SER168L, SER182L, SER186L, SER231L, SER269L, SER297L, SER303L, SER366S, SER367S, SER372S, SER407S, SER427S, SER474S, SER482S, SER493S, SER526S, SER52L, SER54L, SER71L, SER80L, SER91L, THR108L, THR115L, THR116L, THR170L, THR204L, THR209L, THR233L, THR263L, THR272L, THR292L, THR294L, THR352S, THR353S, THR363S, THR368S, THR370S, THR377S, THR381S, THR409S, THR414S, THR422S, THR438S, THR445S, THR461S, THR466S, THR469S, THR48L, THR513S, THR523S, TRP524S, TYR112L, TYR118L, TYR143L, TYR181L, TYR189L, TYR244L, TYR256L, TYR259L, TYR262L, TYR286L, TYR295L, TYR307L, TYR380S, TYR444S, TYR49L, TYR81L, VAL129L, VAL133L, VAL226L, VAL246L, VAL248L, VAL252L, VAL261L, VAL271L, VAL285L, VAL289L, VAL356S, VAL364S, VAL365S, VAL415S, VAL477S, VAL488S, VAL500S, VAL511S, VAL51L, VAL59L, VAL65L, VAL73L, VAL78L, VAL79L, VAL85L, VAL86L
• L-D: ARG249L, ASN142L, ASN255D, ASP105D, ASP105L, ASP141L, ASP260D, ASP323L, ASP330D, GLU107L, GLU281D, GLY258D, GLY47D, LYS104D, LYS106L, LYS250L, LYS253D, LYS278D, LYS326L, LYS331D, LYS331L, LYS46D, PRO324L, SER329D, TYR143L, TYR256D, TYR259D, TYR262D, VAL248L
• L-F: ARG360F, ARG508F, ASN255L, ASN325L, ASN510F, ASP260L, ASP323L, ASP330L, ASP359F, ASP361F, ASP419F, ASP509F, GLU107L, GLU421F, GLU507F, GLY254L, GLY258L, GLY362F, GLY420F, ILE102L, LYS250L, LYS253L, LYS278L, LYS326L, LYS331L, LYS417F, LYS418F, LYS505F, PRO251L, SER329L, THR363F, TYR256L, TYR259L, TYR262L, VAL252L, VAL261L
• D-F: ALA134D, ALA159D, ALA176D, ALA207D, ALA227D, ALA229D, ALA234D, ALA264D, ALA280D, ALA293D, ALA306D, ALA382F, ALA412F, ALA467F, ALA495F, ALA502F, ALA515F, ALA53D, ALA58D, ALA72D, ALA75D, ALA76D, ALA90D, ARG113D, ARG172D, ARG179D, ARG208D, ARG228D, ARG249D, ARG304D, ARG310D, ARG360F, ARG406F, ARG408F, ARG432F, ARG483F, ARG519F, ARG520F, ASN255D, ASN369F, ASN373F, ASN387F, ASN388F, ASN431F, ASN465F, ASN479F, ASN510F, ASN521F, ASN527F, ASN68D, ASP105D, ASP111D, ASP166D, ASP167D, ASP174D, ASP183D, ASP205D, ASP240D, ASP260D, ASP288D, ASP290D, ASP359F, ASP361F, ASP419F, ASP442F, ASP506F, ASP509F, ASP517F, ASP74D, GLN203D, GLN275D, GLN389F, GLN391F, GLN435F, GLN501F, GLU107D, GLU114D, GLU247D, GLU281D, GLU284D, GLU300D, GLU301D, GLU421F, GLU457F, GLU463F, GLU476F, GLU480F, GLU507F, GLU60D, GLU87D, GLY128D, GLY131D, GLY135D, GLY220D, GLY225D, GLY243D, GLY254D, GLY258D, GLY270D, GLY362F, GLY376F, GLY378F, GLY383F, GLY404F, GLY420F, GLY424F, GLY426F, GLY430F, GLY447F, GLY449F, GLY47D, GLY485F, GLY499F, GLY50D, GLY514F, GLY516F, GLY522F, GLY62D, GLY69D, GLY70D, GLY84D, GLY92D, GLY94D, GLY95D, GLY96D, GLY97D, GLY98D, HIS126D, HIS291D, HIS354F, HIS446F, HIS55D, HIS89D, ILE101D, ILE102D, ILE110D, ILE127D, ILE139D, ILE180D, ILE187D, ILE202D, ILE213D, ILE230D, ILE236D, ILE241D, ILE302D, ILE357F, ILE358F, ILE423F, ILE425F, ILE433F, ILE436F, ILE440F, ILE454F, ILE455F, ILE471F, ILE504F, ILE512F, ILE77D, ILE93D, LEU100D, LEU169D, LEU173D, LEU175D, LEU185D, LEU201D, LEU206D, LEU210D, LEU273D, LEU274D, LEU277D, LEU279D, LEU314D, LEU371F, LEU386F, LEU390F, LEU416F, LEU437F, LEU441F, LEU473F, LEU481F, LEU486F, LEU503F, LEU57D, LEU66D, LEU83D, LEU88D, LYS104D, LYS106D, LYS177D, LYS184D, LYS212D, LYS232D, LYS235D, LYS245D, LYS253D, LYS278D, LYS282D, LYS283D, LYS287D, LYS298D, LYS311D, LYS379F, LYS405F, LYS417F, LYS418F, LYS443F, LYS448F, LYS464F, LYS46D, LYS478F, LYS484F, LYS505F, LYS525F, LYS528F, LYS64D, LYS67D, PHE109D, PHE119D, PHE132D, PHE188D, PHE221D, PHE268D, PHE355F, PHE374F, PHE375F, PHE384F, PHE385F, PHE410F, PHE460F, PHE462F, PRO117D, PRO125D, PRO130D, PRO194D, PRO251D, PRO265D, PRO267D, PRO403F, PRO413F, PRO428F, PRO434F, PRO439F, PRO494F, PRO56D, SER103D, SER168D, SER182D, SER186D, SER231D, SER269D, SER297D, SER303D, SER366F, SER367F, SER372F, SER407F, SER427F, SER474F, SER482F, SER493F, SER526F, SER52D, SER54D, SER71D, SER80D, SER91D, THR108D, THR115D, THR116D, THR170D, THR204D, THR209D, THR233D, THR263D, THR272D, THR292D, THR294D, THR352F, THR353F, THR363F, THR368F, THR370F, THR377F, THR381F, THR409F, THR414F, THR422F, THR438F, THR445F, THR461F, THR466F, THR469F, THR48D, THR513F, THR523F, TRP524F, TYR112D, TYR118D, TYR143D, TYR181D, TYR189D, TYR222D, TYR244D, TYR256D, TYR259D, TYR262D, TYR286D, TYR295D, TYR307D, TYR380F, TYR444F, TYR49D, TYR81D, VAL129D, VAL133D, VAL226D, VAL246D, VAL248D, VAL252D, VAL261D, VAL271D, VAL285D, VAL289D, VAL356F, VAL364F, VAL365F, VAL415F, VAL477F, VAL488F, VAL500F, VAL511F, VAL51D, VAL59D, VAL65D, VAL73D, VAL78D, VAL79D, VAL85D