3HT4

crystal structure of the q81a77_baccr protein from bacillus cereus. northeast structural genomics consortium target bcr213

• Total interactions analyzed: 28
• Total true interactions: 20
• Strongest Interaction:
  • Chains: D-H
  • Int. Res.: 184
  • Norm. En. per Res.: -3.2677
• Hub Node: A(6)

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	-66.1766	-45.9832	-455.498	-567.6578	179	36	6	20309	1	14	24
A-C	0.0	0.0	-35.6869	-35.6869	29	2	2	1682	0	0	4
A-D	0.0	0.0	-55.2372	-55.2372	36	2	0	2370	0	12	15
A-E	0.0	7.1908	-10.7308	-3.54	21	1	0	559	0	13	15
A-F	-53.846	-5.6872	-471.457	-530.9903	184	26	14	20203	2	60	60
A-H	0.0	4.1915	-8.7086	-4.5171	13	2	0	617	0	4	3
B-C	-58.1352	-14.6112	-459.338	-532.0844	180	25	13	19630	2	52	55
B-D	0.0	6.317	-9.1873	-2.8702	23	1	0	542	0	15	15
B-E	0.0	0.0	-58.5234	-58.5234	39	2	0	2346	0	11	14
B-F	0.0	0.0	-34.2879	-34.2879	28	1	2	1676	0	0	4
B-G	0.0	1.7705	-8.1037	-6.3332	10	0	0	478	0	3	3
C-D	0.0	0.0	-0.0378	-0.0378	7	0	0	17	0	1	1
C-F	-51.1481	-9.2234	-494.881	-555.2525	181	15	8	20425	1	14	22
C-G	0.0	5.6417	-17.6546	-12.013	23	4	0	894	0	6	14
C-H	0.0	9.0668	-55.5505	-46.4837	29	6	1	2131	0	12	6
D-H	-53.0385	-9.2769	-538.946	-601.2614	184	49	10	22135	3	14	24
E-F	0.0	0.0	-0.1062	-0.1062	6	0	0	38	0	1	1
E-G	-58.1607	-39.4783	-493.488	-591.1271	183	34	7	21421	3	15	24
F-G	0.0	2.6791	-41.9396	-39.2605	30	3	1	2003	0	11	6
F-H	0.0	2.5952	-14.0157	-11.4205	32	3	0	917	0	9	18

Interface residues

• A-B: ALA255A, ALA255B, ALA257A, ALA257B, ALA267A, ALA267B, ALA269A, ALA269B, ALA271A, ALA271B, ALA376A, ALA376B, ALA95A, ALA95B, ARG105A, ARG105B, ARG128A, ARG128B, ARG259A, ARG259B, ARG67A, ARG67B, ARG86A, ARG86B, ASN139A, ASN139B, ASP63A, ASP63B, ASP64A, ASP64B, CYS209B, CYS256A, GLN374A, GLN374B, GLN88A, GLN88B, GLU122A, GLU122B, GLU123A, GLU123B, GLU137A, GLU137B, GLU254A, GLU254B, GLU268A, GLU268B, GLU278A, GLU278B, GLY102A, GLY102B, GLY107A, GLY107B, GLY126A, GLY126B, GLY129A, GLY129B, GLY131A, GLY131B, GLY133A, GLY133B, GLY243A, GLY243B, GLY264A, GLY264B, GLY266A, GLY266B, GLY270A, GLY270B, GLY375A, GLY375B, GLY59A, GLY59B, GLY61A, GLY61B, GLY92A, GLY92B, HIS94A, HIS94B, ILE103A, ILE103B, ILE124A, ILE124B, ILE140A, ILE140B, ILE232A, ILE232B, ILE265A, ILE265B, ILE373A, ILE373B, ILE89A, ILE89B, ILE90A, ILE90B, ILE96A, ILE96B, LEU100B, LEU104A, LEU104B, LEU121A, LEU121B, LEU231A, LEU260A, LEU260B, LEU273A, LEU273B, LYS130A, LYS136A, LYS136B, LYS233A, LYS233B, LYS241A, LYS241B, PHE101A, PHE101B, PHE135A, PHE135B, PHE372A, PHE372B, PRO106A, PRO106B, PRO263A, PRO263B, PRO56A, PRO56B, PRO87A, PRO87B, SER134A, SER134B, SER230A, SER230B, SER262A, SER262B, SER272A, SER272B, SER275A, SER275B, SER377A, SER377B, SER91A, SER91B, SER97A, SER97B, THR120A, THR120B, THR242A, THR242B, THR261A, THR261B, THR371A, THR371B, THR57A, THR57B, THR58A, THR58B, THR93A, THR93B, THR98A, THR98B, TYR118A, TYR118B, TYR138A, TYR138B, TYR210A, TYR210B, TYR258A, TYR258B, TYR274A, TYR274B, TYR60A, TYR60B, TYR62A, TYR62B, VAL125A, VAL125B, VAL132A, VAL132B, VAL240A, VAL240B
• A-C: ASP51A, ASP51C, GLN277A, GLN277C, GLU278A, GLU278C, GLY59A, ILE55A, ILE55C, LEU273A, LEU273C, LEU276A, LEU276C, LYS241A, LYS241C, PHE54A, PHE54C, PRO56A, PRO56C, SER275A, SER275C, SER52A, SER52C, THR57A, THR57C, THR58A, THR58C, TYR274A, TYR274C
• A-D: ALA193D, ALA255D, ALA355A, ARG128A, ASN356A, ASP201D, ASP225D, ASP364A, GLN251D, GLN339A, GLU197D, GLU250D, GLU254D, GLU81D, GLY223D, GLY360A, ILE192D, ILE198D, ILE335A, ILE366A, LYS196D, LYS199D, LYS249D, LYS331A, PHE194D, PRO200D, PRO353A, PRO359A, THR352A, TYR252D, TYR354A, TYR357A, TYR361A, VAL195D, VAL202D, VAL365A
• A-E: ALA160E, ARG67A, ASN139E, ASN165E, ASP201E, ASP63A, ASP64A, ASP68A, GLU109E, GLU250A, GLU268A, GLY107E, HIS163E, ILE65A, LYS136E, LYS199E, LYS48A, LYS72A, SER164E, THR166E, TYR62A
• A-F: ALA286A, ALA286F, ALA340A, ALA340F, ALA344A, ALA344F, ALA376A, ALA376F, ALA406A, ALA406F, ARG39A, ARG39F, ARG4A, ASN348A, ASN348F, ASN36A, ASN36F, ASP30A, ASP30F, ASP3A, ASP412A, ASP412F, ASP51A, ASP51F, CYS408A, CYS408F, GLN277A, GLN277F, GLN281A, GLN281F, GLN292A, GLN292F, GLN342A, GLN342F, GLN374A, GLN374F, GLN37A, GLN37F, GLU19A, GLU19F, GLU216F, GLU278A, GLU278F, GLU31A, GLU31F, GLU34A, GLU34F, GLU379A, GLU379F, GLU42A, GLU42F, GLY236A, GLY237A, GLY237F, GLY238A, GLY238F, GLY282A, GLY282F, GLY370A, GLY370F, GLY397A, GLY397F, GLY45A, GLY45F, GLY8A, HIS26A, HIS26F, HIS288A, HIS288F, HIS350A, HIS350F, HIS402A, HIS402F, HIS47A, HIS47F, HIS53A, HIS53F, ILE22F, ILE239A, ILE239F, ILE33A, ILE33F, ILE341A, ILE341F, ILE347A, ILE347F, ILE373A, ILE373F, ILE378A, ILE378F, ILE405A, ILE405F, ILE49A, ILE49F, LEU276A, LEU276F, LEU285A, LEU285F, LEU380A, LEU380F, LEU398A, LEU398F, LEU41A, LEU41F, LEU5A, LEU70A, LYS16A, LYS16F, LYS241A, LYS241F, LYS27A, LYS27F, LYS295A, LYS295F, LYS404A, LYS404F, LYS46A, LYS46F, LYS48A, LYS48F, LYS6A, PHE283A, PHE283F, PHE284A, PHE284F, PHE2A, PHE351A, PHE351F, PHE372A, PHE372F, PHE38A, PHE38F, PHE44A, PHE44F, PHE54A, PHE54F, PRO287A, PRO287F, PRO346A, PRO346F, SER20F, SER275A, SER345A, SER345F, SER349A, SER349F, SER35A, SER35F, SER401A, SER401F, SER409A, SER409F, SER43A, SER43F, SER50A, SER50F, SER52A, SER52F, THR23A, THR23F, THR352F, THR371A, THR371F, THR399A, THR399F, TYR274A, TYR274F, TYR280A, TYR280F, TYR343A, TYR343F, TYR400A, TYR400F, VAL15F, VAL240A, VAL240F, VAL289A, VAL289F, VAL32A, VAL32F, VAL403A, VAL403F, VAL40A, VAL40F
• A-H: GLN339A, GLU137H, GLY129H, GLY131H, HIS350A, LYS130H, LYS136H, PHE351A, PRO353A, SER349A, THR352A, TYR343A, TYR354A
• B-C: ALA286B, ALA286C, ALA340B, ALA340C, ALA344B, ALA344C, ALA376B, ALA406B, ALA406C, ARG39B, ARG39C, ASN348B, ASN348C, ASN36B, ASN36C, ASP30B, ASP30C, ASP412B, ASP412C, ASP51B, ASP51C, CYS408B, CYS408C, GLN277B, GLN277C, GLN281B, GLN281C, GLN292B, GLN292C, GLN342B, GLN342C, GLN374B, GLN374C, GLN37B, GLN37C, GLU19B, GLU19C, GLU278B, GLU278C, GLU31B, GLU31C, GLU34B, GLU34C, GLU379B, GLU379C, GLU42B, GLU42C, GLU9B, GLY236B, GLY237B, GLY237C, GLY238B, GLY238C, GLY282B, GLY282C, GLY370B, GLY370C, GLY397B, GLY397C, GLY45B, GLY45C, HIS26B, HIS26C, HIS288B, HIS288C, HIS350B, HIS350C, HIS402B, HIS402C, HIS47B, HIS47C, HIS53B, HIS53C, ILE22C, ILE239B, ILE239C, ILE33B, ILE33C, ILE341B, ILE341C, ILE347B, ILE347C, ILE373B, ILE373C, ILE378B, ILE378C, ILE405B, ILE405C, ILE49B, ILE49C, LEU276B, LEU276C, LEU285B, LEU285C, LEU380B, LEU380C, LEU398B, LEU398C, LEU41B, LEU41C, LEU5C, LEU70B, LYS16B, LYS16C, LYS241B, LYS241C, LYS27B, LYS27C, LYS295B, LYS295C, LYS404B, LYS404C, LYS46B, LYS46C, LYS48B, LYS48C, LYS6C, PHE283B, PHE283C, PHE284B, PHE284C, PHE351B, PHE351C, PHE372B, PHE372C, PHE38B, PHE38C, PHE44B, PHE44C, PHE54B, PHE54C, PRO287B, PRO287C, PRO346B, PRO346C, SER20B, SER20C, SER345B, SER345C, SER349B, SER349C, SER35B, SER35C, SER401B, SER401C, SER409B, SER409C, SER43B, SER43C, SER50B, SER50C, SER52B, SER52C, THR23B, THR23C, THR352C, THR371B, THR371C, THR399B, THR399C, TYR274B, TYR274C, TYR280B, TYR280C, TYR343B, TYR343C, TYR400B, TYR400C, VAL15B, VAL15C, VAL240B, VAL240C, VAL289B, VAL289C, VAL32B, VAL32C, VAL403B, VAL403C, VAL40B, VAL40C
• B-D: ALA160D, ARG67B, ASN139D, ASN165D, ASP201D, ASP63B, ASP64B, ASP68B, GLU109D, GLU250B, GLU268B, GLY107D, HIS163D, HIS53B, ILE65B, LYS136D, LYS199D, LYS48B, LYS72B, SER164D, SER52B, THR166D, TYR62B
• B-E: ALA193E, ALA355B, ARG128B, ASN356B, ASP201E, ASP225E, ASP364B, GLN251E, GLN339B, GLU197E, GLU250E, GLU254E, GLU362B, GLU81E, GLY223E, GLY360B, ILE192E, ILE198E, ILE335B, ILE366B, LYS167E, LYS189E, LYS196E, LYS199E, LYS249E, LYS331B, PHE194E, PHE351B, PRO200E, PRO353B, PRO359B, THR352B, TYR252E, TYR354B, TYR357B, TYR361B, VAL195E, VAL202E, VAL365B
• B-F: ASP51B, ASP51F, GLN277B, GLN277F, GLU278B, GLU278F, ILE55B, ILE55F, LEU273B, LEU273F, LEU276B, LEU276F, LYS241B, LYS241F, PHE54B, PHE54F, PRO56B, PRO56F, SER275B, SER275F, SER52B, SER52F, THR57B, THR57F, THR58B, THR58F, TYR274B, TYR274F
• B-G: GLU137G, GLY129G, GLY131G, HIS350B, LYS130G, LYS136G, PHE351B, SER349B, THR352B, TYR343B
• C-D: ASN139D, HIS350C, LYS130D, LYS136D, PHE351C, THR352C, TYR354C
• C-F: ALA255C, ALA255F, ALA257C, ALA257F, ALA267C, ALA269C, ALA269F, ALA271C, ALA271F, ALA376C, ALA376F, ALA95C, ALA95F, ARG105C, ARG105F, ARG128F, ARG259C, ARG259F, ARG67C, ARG67F, ARG86C, ARG86F, ASN139C, ASN139F, ASP119F, ASP63C, ASP63F, ASP64C, ASP64F, CYS256F, GLN374C, GLN374F, GLN88C, GLN88F, GLU122C, GLU122F, GLU123C, GLU123F, GLU137C, GLU137F, GLU254C, GLU254F, GLU268C, GLU268F, GLU278C, GLU278F, GLY102C, GLY102F, GLY107C, GLY107F, GLY126C, GLY126F, GLY129C, GLY129F, GLY131C, GLY131F, GLY133C, GLY133F, GLY243C, GLY243F, GLY264C, GLY264F, GLY266C, GLY266F, GLY270C, GLY270F, GLY375C, GLY375F, GLY59C, GLY59F, GLY61C, GLY61F, GLY92C, GLY92F, HIS94C, HIS94F, ILE103C, ILE103F, ILE124C, ILE124F, ILE140C, ILE140F, ILE232C, ILE232F, ILE265C, ILE265F, ILE373C, ILE373F, ILE378C, ILE89C, ILE89F, ILE90C, ILE90F, ILE96C, ILE96F, LEU100C, LEU100F, LEU104C, LEU104F, LEU121C, LEU121F, LEU231C, LEU231F, LEU260C, LEU260F, LEU273C, LEU273F, LYS130C, LYS130F, LYS136C, LYS136F, LYS167C, LYS167F, LYS233C, LYS233F, LYS241C, LYS241F, PHE101C, PHE101F, PHE135C, PHE135F, PHE372C, PHE372F, PRO106C, PRO106F, PRO263C, PRO263F, PRO56C, PRO56F, PRO87C, PRO87F, SER134C, SER134F, SER230C, SER230F, SER262C, SER262F, SER272C, SER272F, SER275C, SER275F, SER377C, SER377F, SER91C, SER91F, SER97C, SER97F, THR120C, THR120F, THR242C, THR242F, THR261C, THR261F, THR371C, THR371F, THR57C, THR57F, THR58C, THR58F, THR93C, THR93F, THR98C, THR98F, TYR138C, TYR138F, TYR210C, TYR210F, TYR258C, TYR258F, TYR274C, TYR274F, TYR60C, TYR60F, TYR62C, TYR62F, VAL125C, VAL125F, VAL132C, VAL132F, VAL240C, VAL240F
• C-G: ARG128G, ASN165G, ASP63C, GLU137G, GLU42C, GLY126G, GLY129G, GLY131G, GLY141G, GLY45C, HIS47C, HIS53C, ILE49C, ILE65C, LYS130G, LYS136G, LYS46C, LYS48C, LYS72C, SER134G, THR69C, VAL127G, VAL132G
• C-H: ALA159H, ALA160H, ALA161H, ALA355C, ASN165H, ASN356C, ASP201H, ASP364C, GLU156H, GLU197H, GLU362C, GLY107H, GLY360C, HIS163H, ILE162H, ILE198H, LYS130C, LYS199H, PHE351C, PRO106H, PRO200H, PRO359C, SER164H, THR166H, TYR354C, TYR357C, TYR361C, VAL202H, VAL365C
• D-H: ALA255D, ALA255H, ALA257D, ALA267D, ALA267H, ALA269D, ALA269H, ALA271D, ALA271H, ALA376D, ALA376H, ALA95D, ALA95H, ALA99D, ARG105D, ARG105H, ARG128D, ARG128H, ARG259D, ARG259H, ARG67D, ARG67H, ARG86D, ARG86H, ASN139D, ASN139H, ASP119D, ASP63D, ASP63H, ASP64D, ASP64H, CYS209D, CYS209H, GLN374D, GLN374H, GLN88D, GLN88H, GLU122D, GLU122H, GLU123D, GLU123H, GLU137D, GLU137H, GLU254D, GLU254H, GLU268D, GLU268H, GLU278D, GLU278H, GLY102D, GLY102H, GLY107D, GLY107H, GLY126D, GLY126H, GLY129D, GLY129H, GLY131D, GLY131H, GLY133D, GLY133H, GLY243D, GLY243H, GLY264D, GLY264H, GLY266D, GLY266H, GLY270D, GLY270H, GLY375D, GLY375H, GLY59D, GLY59H, GLY61D, GLY61H, GLY92D, GLY92H, HIS94D, HIS94H, ILE103D, ILE103H, ILE124D, ILE124H, ILE140D, ILE140H, ILE232D, ILE232H, ILE265D, ILE265H, ILE373D, ILE373H, ILE89D, ILE89H, ILE90D, ILE90H, ILE96D, ILE96H, LEU100D, LEU100H, LEU104D, LEU104H, LEU121D, LEU121H, LEU231H, LEU260D, LEU260H, LEU273D, LEU273H, LEU276H, LYS130D, LYS130H, LYS136D, LYS136H, LYS167H, LYS233D, LYS233H, LYS241D, LYS241H, PHE101D, PHE101H, PHE135D, PHE135H, PHE372D, PHE372H, PRO106D, PRO106H, PRO263D, PRO263H, PRO56D, PRO56H, PRO87D, PRO87H, SER134D, SER134H, SER230D, SER230H, SER262D, SER262H, SER272D, SER272H, SER275D, SER275H, SER377D, SER377H, SER91D, SER91H, SER97D, SER97H, THR120D, THR120H, THR242D, THR242H, THR261D, THR261H, THR371D, THR371H, THR57D, THR57H, THR58D, THR58H, THR93D, THR93H, THR98D, THR98H, TYR118D, TYR118H, TYR138D, TYR138H, TYR210D, TYR210H, TYR258D, TYR258H, TYR274D, TYR274H, TYR60D, TYR60H, TYR62D, TYR62H, VAL125D, VAL125H, VAL132D, VAL132H, VAL240D, VAL240H
• E-F: ASN139E, HIS350F, LYS136E, PHE351F, THR352F, TYR354F
• E-G: ALA255E, ALA255G, ALA257E, ALA257G, ALA267E, ALA267G, ALA269E, ALA269G, ALA271E, ALA271G, ALA376E, ALA376G, ALA95E, ALA95G, ARG105E, ARG105G, ARG128E, ARG128G, ARG259E, ARG259G, ARG67E, ARG67G, ARG86E, ARG86G, ASN139E, ASN139G, ASP119E, ASP119G, ASP63E, ASP63G, ASP64E, ASP64G, CYS209E, GLN374E, GLN374G, GLN88E, GLN88G, GLU122E, GLU122G, GLU123E, GLU123G, GLU137E, GLU137G, GLU254E, GLU254G, GLU268E, GLU268G, GLU278E, GLU278G, GLY102E, GLY102G, GLY107E, GLY107G, GLY126E, GLY126G, GLY129E, GLY129G, GLY131E, GLY131G, GLY133E, GLY133G, GLY243E, GLY243G, GLY264E, GLY264G, GLY266E, GLY266G, GLY270E, GLY270G, GLY375E, GLY375G, GLY59E, GLY59G, GLY61E, GLY61G, GLY92E, GLY92G, HIS94E, HIS94G, ILE103E, ILE103G, ILE124E, ILE124G, ILE140E, ILE140G, ILE232E, ILE232G, ILE265E, ILE265G, ILE373E, ILE373G, ILE89E, ILE89G, ILE90E, ILE90G, ILE96E, ILE96G, LEU100E, LEU100G, LEU104E, LEU104G, LEU121E, LEU121G, LEU231E, LEU231G, LEU260E, LEU260G, LEU273E, LEU273G, LYS130E, LYS136E, LYS136G, LYS167E, LYS167G, LYS233E, LYS233G, LYS241E, LYS241G, PHE101E, PHE101G, PHE135E, PHE135G, PHE372E, PHE372G, PRO106E, PRO106G, PRO263E, PRO263G, PRO56E, PRO56G, PRO87E, PRO87G, SER134E, SER134G, SER230E, SER230G, SER262E, SER262G, SER272E, SER272G, SER275E, SER275G, SER377E, SER377G, SER91E, SER91G, SER97E, SER97G, THR120E, THR120G, THR242E, THR242G, THR261E, THR261G, THR371E, THR57E, THR57G, THR58E, THR58G, THR93E, THR93G, THR98E, THR98G, TYR118E, TYR118G, TYR138E, TYR138G, TYR210E, TYR210G, TYR258E, TYR258G, TYR274E, TYR274G, TYR60E, TYR60G, TYR62E, TYR62G, VAL125E, VAL125G, VAL132E, VAL132G, VAL240E, VAL240G
• F-G: ALA157G, ALA159G, ALA160G, ALA161G, ALA355F, ARG128F, ASN165G, ASN356F, ASP201G, ASP364F, GLU156G, GLU197G, GLU362F, GLY107G, GLY360F, HIS163G, ILE162G, ILE198G, LYS130F, LYS199G, PHE351F, PRO106G, PRO200G, PRO359F, SER164G, THR166G, TYR357F, TYR361F, VAL202G, VAL365F
• F-H: ALA160H, ARG128H, ASN139H, ASN143H, ASN165H, ASP63F, GLU137H, GLU250F, GLU268F, GLY126H, GLY129H, GLY131H, GLY141H, GLY45F, HIS163H, HIS47F, HIS53F, ILE49F, ILE65F, LYS130H, LYS136H, LYS46F, LYS48F, LYS72F, PRO146H, SER134H, SER50F, SER52F, THR69F, TYR142H, VAL127H, VAL132H