2CB6

crystal structure of the catalytic domain of the mosquitocidal toxin from bacillus sphaericus, mutant e195q

• Total interactions analyzed: 120
• Total true interactions: 28
• Strongest Interaction:
  • Chains: J-K
  • Int. Res.: 49
  • Norm. En. per Res.: -3.4766
• Hub Node: A(4)

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	-10.1619	0.0	-61.9144	-72.0763	39	3	0	2583	0	0	7
A-C	0.0	-12.3084	-132.913	-145.2214	46	12	4	6180	0	5	4
A-D	-20.1839	-55.5898	-146.683	-222.4568	79	6	1	6834	2	16	19
A-O	0.0	0.0	-16.6867	-16.6867	23	0	0	989	0	0	0
B-C	-7.3657	-15.5567	-142.132	-165.0544	79	19	1	6988	1	19	18
B-D	-21.7534	-6.0752	-129.869	-157.6976	48	11	4	6167	0	6	4
B-K	-20.9815	0.0	-42.4472	-63.4287	38	9	0	3228	0	0	1
C-K	0.0	0.0	-27.6116	-27.6116	35	4	1	1742	0	8	9
D-O	-9.0763	-2.2807	-61.0023	-72.3593	55	21	1	5792	0	12	10
E-F	0.0	0.0	-70.5779	-70.5779	36	4	0	2650	0	0	7
E-G	-2.5018	0.0	-122.621	-125.1228	49	13	5	6228	0	6	3
E-H	-28.4957	-66.0103	-139.179	-233.685	78	21	1	7058	3	18	18
E-P	-24.5624	0.0	-47.1181	-71.6805	39	11	0	3374	0	0	1
F-G	-10.4896	-33.0934	-136.177	-179.7599	76	12	1	6407	3	18	18
F-H	-7.441	0.0	-137.782	-145.223	47	12	4	6427	0	6	4
F-L	0.0	0.0	-17.5493	-17.5493	21	0	0	1068	0	0	0
G-L	0.0	-1.4816	-36.0159	-37.4975	54	20	1	4478	0	8	9
H-P	0.0	0.0	-31.9824	-31.9824	41	3	1	1943	0	8	8
I-J	0.0	0.0	-67.0152	-67.0152	37	4	0	2589	0	0	7
I-K	-16.843	-54.8868	-127.158	-198.8878	76	8	1	6613	3	19	19
I-L	-7.8104	-8.0686	-118.891	-134.77	46	19	5	6143	0	6	4
J-K	-13.335	-5.6625	-151.354	-170.3515	49	16	4	6560	2	6	4
J-L	-16.2071	-53.9014	-165.02	-235.1285	83	5	1	7348	2	20	18
M-N	-10.7357	0.0	-77.9686	-88.7043	39	5	0	2678	0	0	7
M-O	-28.1872	-72.7386	-131.138	-232.0637	77	11	1	6725	4	19	19
M-P	-4.0633	-6.2942	-109.69	-120.0474	47	11	4	6064	0	6	4
N-O	-20.6747	-9.2086	-127.767	-157.6503	48	14	4	6255	0	6	4
N-P	-24.8637	-70.2473	-144.663	-239.774	73	10	1	6783	2	19	18

Interface residues

• A-B: ALA68A, ALA68B, ARG63A, ARG63B, ASN190A, ASN190B, ASN71A, ASN71B, GLN58A, GLN58B, GLY72A, GLY72B, HIS127A, HIS127B, HIS189A, HIS189B, ILE60B, ILE64A, ILE64B, LEU129A, LEU129B, LEU73A, LEU73B, PHE67A, PHE67B, PRO65A, PRO65B, PRO70A, PRO70B, SER61A, SER61B, SER66A, SER66B, SER69A, SER69B, THR62A, THR62B, TYR57A, TYR57B
• A-C: ARG63A, ARG63C, ASN117A, ASN117C, ASN119A, ASN119C, ASP125A, ASP125C, GLN118A, GLN118C, GLN58A, GLN58C, GLU124A, GLU124C, HIS127A, HIS127C, ILE139A, ILE139C, ILE60A, ILE60C, LEU120A, LEU120C, LEU49A, LEU55A, LEU55C, LEU56A, LEU56C, LEU59A, LEU59C, PRO122A, PRO122C, SER121A, SER121C, SER61A, SER61C, THR116C, THR126A, THR126C, THR62A, THR62C, TRP40C, TRP48A, TYR57A, TYR57C, VAL123A, VAL123C
• A-D: ALA278A, ALA68A, ARG114D, ARG133A, ARG133D, ARG147A, ARG187A, ARG63D, ASN117D, ASN119D, ASN130A, ASN130D, ASN135A, ASN135D, ASN188A, ASN190A, ASN194A, ASN271D, ASN280A, ASN280D, ASN285A, ASN286A, ASN287A, ASP125D, ASP196A, ASP267D, ASP269D, GLN118D, GLN195A, GLN272D, GLU124D, GLU282A, GLY281A, HIS127A, HIS127D, HIS161A, HIS189A, ILE139D, ILE155A, ILE265D, ILE283A, LEU120D, LEU129A, LEU132A, LEU266D, LEU268D, LYS262D, PHE140D, PHE192A, PHE274A, PHE274D, PHE277A, PHE277D, PHE67A, PRO122D, PRO137D, PRO191A, PRO193A, PRO279A, PRO279D, PRO284A, PRO65A, SER121D, SER136A, SER136D, SER138D, SER162A, SER186A, SER261D, THR116D, THR126D, THR134A, THR134D, THR156A, TRP158A, TYR131D, TYR270D, VAL115D, VAL123D
• A-O: ASN149A, ASN150A, ASN231O, ASN285A, ASN286A, ASN287A, ASN83O, ASP81O, GLN42O, GLN86O, GLU207O, GLY85O, ILE155A, ILE230O, ILE80O, ILE87O, LEU151A, LEU153A, LEU288A, PRO232O, SER233O, SER82O, THR84O
• B-C: ALA278B, ALA68B, ARG114C, ARG133B, ARG133C, ARG147B, ARG187B, ARG63C, ASN117C, ASN119C, ASN130B, ASN130C, ASN135B, ASN135C, ASN188B, ASN190B, ASN194B, ASN271C, ASN280B, ASN280C, ASN285B, ASN286B, ASN287B, ASP125C, ASP267C, ASP269C, GLN118C, GLN195B, GLU124C, GLU282B, GLY281B, HIS127B, HIS127C, HIS161B, HIS189B, ILE139C, ILE155B, ILE265C, ILE283B, LEU120C, LEU129B, LEU132B, LEU266C, LEU268C, LYS262C, PHE140C, PHE192B, PHE274B, PHE274C, PHE277B, PHE277C, PHE67B, PRO113C, PRO122C, PRO137C, PRO157B, PRO191B, PRO191C, PRO193B, PRO279B, PRO279C, PRO284B, PRO65B, SER121C, SER136B, SER136C, SER138C, SER186B, SER261C, THR116C, THR126C, THR134B, THR134C, THR156B, TRP158B, TYR131C, TYR270C, VAL115C, VAL123C
• B-D: ARG63B, ARG63D, ASN117B, ASN117D, ASN119B, ASN119D, ASP125B, ASP125D, GLN118B, GLN118D, GLN58B, GLN58D, GLU124B, GLU124D, HIS127B, HIS127D, ILE139B, ILE139D, ILE41B, ILE60B, ILE60D, LEU120B, LEU120D, LEU49B, LEU55B, LEU55D, LEU56B, LEU56D, LEU59B, LEU59D, PRO122B, PRO122D, SER121B, SER121D, SER61B, SER61D, THR116D, THR126B, THR126D, THR62B, THR62D, TRP40B, TRP48B, TYR57B, TYR57D, VAL115D, VAL123B, VAL123D
• B-K: ALA175K, ALA43K, ARG147B, ARG205K, ASN149B, ASN150B, ASN228K, ASN231K, ASN285B, ASN286B, ASN287B, ASN83K, ASP81K, GLN42K, GLN86K, GLU154B, GLU207K, GLY152B, GLY85K, ILE155B, ILE230K, ILE80K, ILE87K, ILE89K, LEU151B, LEU153B, LEU235K, LEU288B, LEU289B, PHE208K, PHE229K, PRO176K, PRO206K, PRO227K, PRO232K, SER233K, THR234K, THR84K
• C-K: ARG222K, ASN226K, ASN228K, ASN236K, ASN243K, ASN252C, ASN257C, ASN258C, ASP260C, ASP267C, GLU251K, GLU255C, GLU255K, GLY263C, HIS250K, HIS253K, ILE225K, ILE265C, LEU235K, LEU266C, LYS246K, LYS262C, MET259C, PHE229K, PHE248K, PHE264C, PRO227K, PRO232K, SER233K, SER245K, SER254C, SER254K, SER261C, TRP249K, VAL247K
• D-O: ARG222D, ARG222O, ASN104D, ASN166D, ASN226O, ASN228O, ASN231O, ASN236O, ASN243O, ASN252D, ASN257D, ASN258D, ASP237O, ASP260D, ASP267D, GLU251D, GLU255D, GLU255O, GLY240O, GLY256D, GLY263D, HIS216D, HIS250D, HIS253D, HIS253O, ILE167D, ILE220O, ILE223O, ILE225O, ILE244O, ILE265D, LEU235O, LEU266D, LEU268D, LYS246O, LYS262D, MET259D, PHE229O, PHE248D, PHE248O, PHE264D, PRO102D, PRO227O, PRO232O, PRO241O, SER233O, SER242O, SER245O, SER254D, SER261D, THR234O, TRP224D, VAL238O, VAL247D, VAL247O
• E-F: ALA68E, ALA68F, ARG63E, ARG63F, ASN190E, ASN190F, ASN71E, ASN71F, GLN58E, GLN58F, GLY72E, GLY72F, HIS127E, HIS127F, HIS189E, HIS189F, ILE64E, ILE64F, LEU129E, LEU129F, LEU73E, LEU73F, PHE67E, PHE67F, PRO65E, PRO65F, PRO70E, PRO70F, SER61E, SER61F, SER66E, SER66F, SER69E, SER69F, THR62E, THR62F
• E-G: ARG63E, ARG63G, ASN117E, ASN117G, ASN119E, ASN119G, ASP125E, ASP125G, GLN118E, GLN118G, GLN58E, GLN58G, GLU124E, GLU124G, HIS127E, HIS127G, ILE139E, ILE139G, ILE41E, ILE41G, ILE60E, ILE60G, LEU120E, LEU120G, LEU49E, LEU55E, LEU55G, LEU56E, LEU56G, LEU59E, LEU59G, PRO122E, PRO122G, SER121E, SER121G, SER61E, SER61G, THR116G, THR126E, THR126G, THR62E, THR62G, TRP40E, TRP48E, TYR57E, TYR57G, VAL115G, VAL123E, VAL123G
• E-H: ALA278E, ALA68E, ARG114H, ARG133E, ARG133H, ARG147E, ARG187E, ASN117H, ASN119H, ASN130E, ASN130H, ASN135E, ASN135H, ASN188E, ASN190E, ASN271H, ASN280E, ASN280H, ASN285E, ASN286E, ASP125H, ASP196E, ASP267H, ASP269H, GLN118H, GLN195E, GLU124H, GLU282E, GLY281E, HIS127E, HIS127H, HIS161E, HIS189E, ILE139H, ILE155E, ILE265H, ILE283E, LEU120H, LEU128H, LEU129E, LEU132E, LEU266H, LEU268H, LYS262H, PHE140H, PHE192E, PHE274E, PHE274H, PHE277E, PHE277H, PHE67E, PRO113H, PRO122H, PRO137H, PRO157E, PRO191E, PRO191H, PRO193E, PRO279E, PRO279H, PRO284E, PRO65E, SER121H, SER136E, SER136H, SER138H, SER186E, SER261H, THR116H, THR126H, THR134E, THR134H, THR156E, TRP158E, TYR131H, TYR270H, VAL115H, VAL123H
• E-P: ALA175P, ALA43P, ARG147E, ARG205P, ASN149E, ASN150E, ASN228P, ASN231P, ASN285E, ASN286E, ASN287E, ASN83P, ASP81P, GLN42P, GLN86P, GLU154E, GLU207P, GLY152E, GLY85P, ILE155E, ILE230P, ILE80P, ILE87P, ILE89P, LEU151E, LEU153E, LEU235P, LEU288E, LEU289E, PHE208P, PHE229P, PRO176P, PRO206P, PRO227P, PRO232P, SER233P, THR156E, THR234P, THR84P
• F-G: ALA278F, ALA68F, ARG114G, ARG133F, ARG133G, ARG147F, ARG187F, ARG63G, ASN117G, ASN119G, ASN130F, ASN130G, ASN135F, ASN135G, ASN188F, ASN190F, ASN194F, ASN271G, ASN280F, ASN280G, ASN285F, ASN286F, ASN287F, ASP125G, ASP196F, ASP267G, ASP269G, GLN118G, GLN195F, GLU124G, GLU282F, GLY281F, HIS127F, HIS127G, HIS161F, HIS189F, ILE139G, ILE155F, ILE265G, ILE283F, LEU120G, LEU129F, LEU266G, LEU268G, LYS262G, PHE140G, PHE192F, PHE274F, PHE274G, PHE277F, PHE277G, PHE67F, PRO122G, PRO137G, PRO191F, PRO193F, PRO279F, PRO279G, PRO284F, PRO65F, SER121G, SER136F, SER136G, SER138G, SER186F, SER261G, THR116G, THR126G, THR134F, THR134G, THR156F, TRP158F, TYR131G, TYR270G, VAL115G, VAL123G
• F-H: ARG63F, ARG63H, ASN117F, ASN117H, ASN119F, ASN119H, ASP125F, ASP125H, GLN118F, GLN118H, GLN58F, GLN58H, GLU124F, GLU124H, HIS127F, HIS127H, ILE139F, ILE139H, ILE60F, ILE60H, LEU120F, LEU120H, LEU49F, LEU55F, LEU55H, LEU56F, LEU56H, LEU59F, LEU59H, PRO122F, PRO122H, SER121F, SER121H, SER54H, SER61F, SER61H, THR116H, THR126F, THR126H, THR62F, THR62H, TRP40F, TRP48F, TYR57F, TYR57H, VAL123F, VAL123H
• F-L: ASN149F, ASN150F, ASN231L, ASN285F, ASN286F, ASN287F, ASN83L, ASP81L, GLN42L, GLN86L, GLU207L, GLY85L, ILE230L, ILE80L, ILE87L, LEU151F, LEU153F, LEU288F, PRO232L, SER233L, THR84L
• G-L: ARG222G, ARG222L, ASN104G, ASN166G, ASN226L, ASN228L, ASN231L, ASN236L, ASN243L, ASN252G, ASN257G, ASN258G, ASP237L, ASP260G, ASP267G, GLU251G, GLU255G, GLU255L, GLY240L, GLY256G, GLY263G, HIS250G, HIS250L, HIS253G, HIS253L, ILE167G, ILE223L, ILE225L, ILE244L, ILE265G, LEU235L, LEU266G, LEU268G, LYS246L, LYS262G, MET259G, PHE229L, PHE248G, PHE248L, PHE264G, PRO227L, PRO232L, PRO241L, SER233L, SER242L, SER245L, SER254G, SER261G, THR234L, TRP224G, TRP249L, VAL238L, VAL247G, VAL247L
• H-P: ARG222H, ARG222P, ASN104H, ASN166H, ASN226P, ASN228P, ASN236P, ASN243P, ASN252H, ASN257H, ASN258H, ASP260H, ASP267H, GLU251P, GLU255H, GLU255P, GLY256H, GLY263H, HIS250P, HIS253H, HIS253P, ILE225P, ILE244P, ILE265H, LEU235P, LEU266H, LYS246P, LYS262H, MET259H, PHE229P, PHE248P, PHE264H, PRO227P, PRO232P, SER233P, SER245P, SER254H, SER254P, SER261H, TRP249P, VAL247P
• I-J: ALA68I, ALA68J, ARG63I, ARG63J, ASN190I, ASN190J, ASN71I, ASN71J, GLN58I, GLN58J, GLY72I, GLY72J, HIS127I, HIS127J, HIS189I, HIS189J, ILE60I, ILE64I, ILE64J, LEU129I, LEU129J, LEU73J, PHE67I, PHE67J, PRO65I, PRO65J, PRO70I, PRO70J, SER61I, SER61J, SER66I, SER66J, SER69I, SER69J, THR62I, THR62J, TYR57J
• I-K: ALA278I, ALA68I, ARG114K, ARG133I, ARG133K, ARG147I, ARG187I, ASN117K, ASN119K, ASN130I, ASN130K, ASN135I, ASN135K, ASN188I, ASN190I, ASN194I, ASN271K, ASN280I, ASN280K, ASN285I, ASN286I, ASN287I, ASP125K, ASP267K, ASP269K, GLN118K, GLN195I, GLU124K, GLU282I, GLY281I, HIS127I, HIS127K, HIS161I, HIS189I, ILE139K, ILE155I, ILE265K, ILE283I, LEU120K, LEU129I, LEU132I, LEU266K, LEU268K, LYS262K, PHE140K, PHE192I, PHE274I, PHE274K, PHE277I, PHE277K, PHE67I, PRO122K, PRO137I, PRO137K, PRO191I, PRO193I, PRO279I, PRO279K, PRO284I, PRO65I, SER121K, SER136I, SER136K, SER138K, SER186I, SER261K, THR116K, THR126K, THR134I, THR134K, THR156I, TRP158I, TYR131K, TYR270K, VAL115K, VAL123K
• I-L: ARG63I, ARG63L, ASN117I, ASN117L, ASN119I, ASN119L, ASP125I, ASP125L, GLN118I, GLN118L, GLN58I, GLN58L, GLU124I, GLU124L, HIS127I, HIS127L, ILE139I, ILE139L, ILE60I, ILE60L, LEU120I, LEU120L, LEU49I, LEU55I, LEU55L, LEU56I, LEU56L, LEU59I, LEU59L, PRO122I, PRO122L, SER121I, SER121L, SER61I, SER61L, THR116L, THR126I, THR126L, THR62I, THR62L, TRP40I, TRP48I, TYR57I, TYR57L, VAL123I, VAL123L
• J-K: ARG63J, ARG63K, ASN117J, ASN117K, ASN119J, ASN119K, ASP125J, ASP125K, ASP37K, GLN118J, GLN118K, GLN58J, GLN58K, GLU124J, GLU124K, HIS127J, HIS127K, ILE139J, ILE139K, ILE41K, ILE60J, ILE60K, LEU120J, LEU120K, LEU49J, LEU55J, LEU55K, LEU56J, LEU56K, LEU59J, LEU59K, PRO122J, PRO122K, SER121J, SER121K, SER61J, SER61K, THR116K, THR126J, THR126K, THR62J, THR62K, TRP40K, TRP48J, TYR57J, TYR57K, VAL115K, VAL123J, VAL123K
• J-L: ALA278J, ALA68J, ARG114J, ARG114L, ARG133J, ARG133L, ARG147J, ARG187J, ARG63L, ASN117L, ASN119L, ASN130J, ASN130L, ASN135J, ASN135L, ASN164J, ASN188J, ASN190J, ASN271L, ASN280J, ASN280L, ASN285J, ASN286J, ASN287J, ASP125L, ASP267L, ASP269L, GLN118L, GLN195J, GLN272L, GLU124L, GLU282J, GLY263L, GLY281J, HIS127J, HIS127L, HIS161J, HIS189J, ILE139L, ILE155J, ILE265L, ILE283J, LEU120L, LEU129J, LEU132J, LEU266L, LEU268L, LYS262L, PHE140L, PHE192J, PHE274J, PHE274L, PHE277J, PHE277L, PHE67J, PRO113L, PRO122L, PRO137J, PRO137L, PRO191J, PRO193J, PRO279J, PRO279L, PRO284J, PRO65J, SER121L, SER136J, SER136L, SER138L, SER162J, SER186J, SER261L, THR116L, THR126L, THR134J, THR134L, THR156J, THR159J, TRP158J, TYR131L, TYR270L, VAL115L, VAL123L
• M-N: ALA68M, ALA68N, ARG63M, ARG63N, ASN190M, ASN190N, ASN71M, ASN71N, GLN58M, GLN58N, GLY72M, GLY72N, HIS127M, HIS127N, HIS189M, HIS189N, ILE60N, ILE64M, ILE64N, LEU129M, LEU129N, LEU73M, LEU73N, PHE67M, PHE67N, PRO65M, PRO65N, PRO70M, PRO70N, SER61M, SER61N, SER66M, SER66N, SER69M, SER69N, THR62M, THR62N, TYR57M, TYR57N
• M-O: ALA278M, ALA68M, ARG114O, ARG133M, ARG133O, ARG147M, ARG187M, ASN117O, ASN119O, ASN130M, ASN130O, ASN135M, ASN135O, ASN188M, ASN190M, ASN271O, ASN280M, ASN280O, ASN285M, ASN286M, ASN287M, ASP125O, ASP196M, ASP267O, ASP269O, GLN118O, GLN195M, GLU124O, GLU282M, GLY281M, HIS127M, HIS127O, HIS161M, HIS189M, ILE139O, ILE155M, ILE265O, ILE283M, LEU120O, LEU129M, LEU132M, LEU266O, LEU268O, LYS262O, PHE140O, PHE192M, PHE274M, PHE274O, PHE277M, PHE277O, PHE67M, PRO122O, PRO137O, PRO157M, PRO191M, PRO193M, PRO279M, PRO279O, PRO284M, PRO65M, SER121O, SER136M, SER136O, SER138O, SER162M, SER261O, THR116O, THR126O, THR134M, THR134O, THR156M, THR159M, TRP158M, TYR131O, TYR270O, VAL115O, VAL123O
• M-P: ARG63M, ARG63P, ASN117M, ASN117P, ASN119M, ASN119P, ASP125M, ASP125P, GLN118M, GLN118P, GLN58M, GLN58P, GLU124M, GLU124P, HIS127M, HIS127P, ILE139M, ILE139P, ILE60M, ILE60P, LEU120M, LEU120P, LEU49M, LEU55M, LEU55P, LEU56M, LEU56P, LEU59M, LEU59P, PRO122M, PRO122P, SER121M, SER121P, SER61M, SER61P, THR116P, THR126M, THR126P, THR62M, THR62P, TRP40M, TRP40P, TRP48M, TYR57M, TYR57P, VAL123M, VAL123P
• N-O: ARG63N, ARG63O, ASN117N, ASN117O, ASN119N, ASN119O, ASP125N, ASP125O, ASP37O, GLN118N, GLN118O, GLN58N, GLN58O, GLU124N, GLU124O, HIS127N, HIS127O, ILE139N, ILE139O, ILE60N, ILE60O, LEU120N, LEU120O, LEU49N, LEU55N, LEU55O, LEU56N, LEU56O, LEU59N, LEU59O, PRO122N, PRO122O, SER121N, SER121O, SER61N, SER61O, THR116O, THR126N, THR126O, THR62N, THR62O, TRP40O, TRP48N, TYR57N, TYR57O, VAL115O, VAL123N, VAL123O
• N-P: ALA278N, ALA68N, ARG114P, ARG133N, ARG133P, ARG147N, ARG187N, ASN117P, ASN119P, ASN130N, ASN130P, ASN135N, ASN135P, ASN188N, ASN190N, ASN271P, ASN280N, ASN280P, ASN285N, ASN286N, ASN287N, ASP125P, ASP267P, ASP269P, GLN118P, GLN195N, GLU124P, GLU282N, GLY281N, HIS127N, HIS127P, HIS161N, HIS189N, ILE139P, ILE155N, ILE265P, ILE283N, LEU120P, LEU129N, LEU132N, LEU266P, LEU268P, LYS262P, PHE140P, PHE192N, PHE274N, PHE274P, PHE277N, PHE277P, PHE67N, PRO122P, PRO137P, PRO191N, PRO193N, PRO279N, PRO279P, PRO284N, PRO65N, SER121P, SER136N, SER136P, SER138P, SER186N, SER261P, THR116P, THR126P, THR134N, THR134P, THR156N, TYR131P, TYR270P, VAL115P, VAL123P