3D19

crystal structure of a conserved metalloprotein from bacillus cereus

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 47
  • Norm. En. per Res.: -3.4124
• 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	-35.1793	-41.1397	1336.59	1260.271	141	29	2	13499	8	50	53
A-C	-15.1383	-27.0581	-118.188	-160.3845	47	4	0	4962	1	19	18
A-D	-9.7283	-26.7632	-116.566	-153.0575	46	7	0	5043	2	19	20
A-E	-25.5132	3.6652	-253.583	-275.431	106	3	2	10085	2	33	29
B-C	-15.3826	2.7287	-237.807	-250.4609	103	6	2	9901	2	34	33
B-E	-18.5957	-31.1876	-57.7762	-107.5595	47	15	0	5086	1	18	18
B-F	-16.8305	-31.0178	-109.537	-157.3852	47	5	0	5077	2	19	19
C-D	-18.6476	-26.7964	-115.197	-160.641	48	8	0	5054	1	18	19
C-F	-34.609	-27.4814	1452.3	1390.2096	140	32	2	13522	6	50	50
D-E	-34.7305	-19.4151	1419.06	1364.9145	142	29	2	13410	6	48	49
D-F	-27.6201	3.6309	-225.375	-249.3642	107	12	2	9826	2	33	28
E-F	-9.0682	-24.0991	-114.937	-148.1042	45	8	0	5107	1	19	17

Interface residues

• A-B: ALA163A, ALA163B, ALA166A, ALA166B, ALA184A, ARG127A, ARG127B, ARG160A, ARG160B, ARG178A, ARG178B, ARG185A, ARG185B, ARG42A, ARG42B, ARG46A, ARG46B, ASN116A, ASN116B, ASN117A, ASN117B, ASN189A, ASN189B, ASP123A, ASP123B, ASP164A, ASP164B, ASP174A, ASP174B, ASP182A, ASP182B, ASP192A, ASP192B, ASP49A, ASP49B, CYS110A, CYS110B, CYS242A, CYS242B, CYS47A, CYS47B, GLN115A, GLN115B, GLN241A, GLN241B, GLU177A, GLU177B, GLU193A, GLU193B, GLU240A, GLU240B, GLU48A, GLU48B, GLY114A, GLY114B, GLY170A, GLY170B, GLY44A, GLY44B, HIS171A, HIS171B, HIS249A, HIS249B, ILE107A, ILE107B, ILE169A, ILE169B, ILE239A, ILE239B, ILE244A, ILE244B, ILE247A, ILE247B, ILE248A, ILE248B, ILE53A, ILE53B, LEU104A, LEU104B, LEU106A, LEU108A, LEU108B, LEU112A, LEU112B, LEU120A, LEU120B, LEU121A, LEU121B, LEU172A, LEU172B, LEU173A, LEU173B, LEU238A, LEU238B, LEU251A, LEU251B, LEU43A, LEU43B, LYS111A, LYS111B, LYS167A, LYS167B, LYS243A, LYS243B, LYS245A, LYS245B, MET195A, MET195B, PHE118A, PHE118B, PHE168A, PHE168B, PHE191B, PHE39A, PHE39B, PHE40A, PHE40B, PHE45A, PHE45B, PRO113A, PRO113B, PRO119A, PRO119B, PRO175A, PRO175B, PRO250A, PRO250B, SER176A, SER176B, SER188A, SER188B, SER246A, SER246B, THR109A, THR109B, THR50A, THR50B, VAL122A, VAL122B, VAL181A, VAL181B
• A-C: ALA198C, ALA211C, ARG178A, ASP174A, ASP182A, ASP190C, ASP192C, ASP200C, ASP215C, ASP219C, CYS242A, GLN197C, GLN216C, GLN220C, GLN241A, GLU177A, GLU193C, GLU202C, ILE199C, ILE244A, LEU173A, LEU180A, LEU194C, LEU201C, LEU213C, LEU214C, LEU238A, LEU274C, LYS179A, LYS243A, LYS245A, MET195C, MET204C, PHE217C, PHE231A, PRO175A, PRO212C, SER176A, SER208C, SER224C, SER246A, THR183A, THR210C, THR234A, TYR196C, VAL181A, VAL223C
• A-D: ALA198A, ALA211A, ARG178D, ASP174D, ASP182D, ASP190A, ASP192A, ASP200A, ASP215A, ASP219A, CYS242D, GLN197A, GLN216A, GLN220A, GLN241D, GLU177D, GLU193A, GLU202A, GLU240D, ILE199A, ILE244D, LEU180D, LEU194A, LEU201A, LEU213A, LEU214A, LEU238D, LYS179D, LYS243D, LYS245D, MET195A, MET204A, PHE217A, PHE231D, PRO175D, PRO212A, SER176D, SER208A, SER224A, SER246D, THR183D, THR210A, THR234D, TYR196A, VAL181D, VAL223A
• A-E: ALA163A, ALA163E, ALA198A, ALA198E, ALA211A, ALA211E, ARG101A, ARG101E, ARG127A, ARG127E, ARG160A, ARG160E, ASN189A, ASN189E, ASP123A, ASP123E, ASP164A, ASP164E, ASP192A, ASP192E, ASP200A, ASP200E, CYS110A, CYS110E, GLN197A, GLN197E, GLN207A, GLN207E, GLN209A, GLN209E, GLU193A, GLU193E, GLU202A, GLU202E, GLY105A, GLY105E, GLY98A, GLY98E, HIS124A, HIS124E, ILE103A, ILE103E, ILE107A, ILE107E, ILE161A, ILE161E, ILE199A, ILE199E, LEU104A, LEU104E, LEU106A, LEU106E, LEU108A, LEU108E, LEU120A, LEU120E, LEU121A, LEU121E, LEU159A, LEU159E, LEU201A, LEU201E, LEU213A, LEU213E, LYS100A, LYS100E, LYS102A, LYS102E, LYS167A, LYS167E, LYS205A, LYS205E, MET162A, MET195A, MET195E, MET204A, MET204E, PHE118A, PHE118E, PHE191A, PHE191E, PRO119A, PRO119E, PRO206A, PRO206E, PRO212A, PRO212E, SER126A, SER126E, SER188A, SER188E, SER203A, SER203E, SER208A, SER208E, THR109A, THR109E, THR210A, THR210E, TRP97A, TRP97E, TYR196A, TYR196E, VAL122A, VAL122E, VAL156E
• B-C: ALA163B, ALA163C, ALA198B, ALA198C, ALA211B, ALA211C, ARG101B, ARG101C, ARG127B, ARG127C, ARG160B, ARG160C, ASP123B, ASP123C, ASP164B, ASP164C, ASP192B, ASP192C, ASP200B, ASP200C, CYS110B, CYS110C, GLN197B, GLN197C, GLN207B, GLN207C, GLN209B, GLN209C, GLU193B, GLU193C, GLU202B, GLU202C, GLY105B, GLY105C, GLY98B, GLY98C, HIS124B, HIS124C, ILE103B, ILE103C, ILE107B, ILE107C, ILE161B, ILE161C, ILE199B, ILE199C, LEU104B, LEU104C, LEU106B, LEU106C, LEU108B, LEU108C, LEU120B, LEU120C, LEU121B, LEU121C, LEU159B, LEU159C, LEU201B, LEU201C, LEU213B, LEU213C, LYS100B, LYS100C, LYS102B, LYS102C, LYS167B, LYS167C, LYS205B, LYS205C, MET195B, MET195C, MET204B, MET204C, PHE118B, PHE118C, PHE168C, PHE191B, PHE191C, PRO119B, PRO119C, PRO206B, PRO206C, PRO212B, PRO212C, SER126B, SER126C, SER188C, SER203B, SER203C, SER208B, SER208C, THR109B, THR109C, THR210B, THR210C, TRP97B, TRP97C, TYR196B, TYR196C, VAL122B, VAL122C, VAL156B
• B-E: ALA198E, ALA211E, ARG178B, ASN221E, ASP174B, ASP182B, ASP190E, ASP192E, ASP200E, ASP215E, ASP219E, CYS242B, GLN197E, GLN216E, GLN220E, GLN241B, GLU177B, GLU193E, GLU202E, ILE199E, ILE244B, LEU180B, LEU194E, LEU201E, LEU213E, LEU214E, LEU238B, LYS179B, LYS243B, LYS245B, MET195E, MET204E, PHE217E, PRO175B, PRO212E, SER176B, SER208E, SER224E, SER246B, THR183B, THR210E, THR234B, TYR196E, TYR1B, TYR1E, VAL181B, VAL223E
• B-F: ALA198B, ALA211B, ARG178F, ASN221B, ASP174F, ASP182F, ASP190B, ASP192B, ASP200B, ASP215B, ASP219B, CYS242F, GLN197B, GLN216B, GLN220B, GLN241F, GLU177F, GLU193B, GLU202B, GLU240F, ILE199B, ILE244F, LEU173F, LEU180F, LEU194B, LEU201B, LEU213B, LEU214B, LEU238F, LYS179F, LYS243F, LYS245F, MET195B, MET204B, PHE217B, PRO175F, PRO212B, SER176F, SER208B, SER224B, SER246F, THR183F, THR210B, THR234F, TYR196B, VAL181F, VAL223B
• C-D: ALA198D, ALA211D, ARG178C, ASP174C, ASP182C, ASP190D, ASP192D, ASP200D, ASP215D, ASP219D, CYS242C, GLN197D, GLN216D, GLN220D, GLN241C, GLU177C, GLU193D, GLU202D, GLU240C, ILE199D, ILE244C, LEU173C, LEU180C, LEU194D, LEU201D, LEU213D, LEU214D, LEU238C, LEU274D, LYS179C, LYS243C, LYS245C, MET195D, MET204D, PHE217D, PRO175C, PRO212D, SER176C, SER208D, SER224D, SER246C, THR183C, THR210D, THR234C, THR275D, TYR196D, VAL181C, VAL223D
• C-F: ALA163C, ALA163F, ALA166C, ALA166F, ALA184C, ARG127C, ARG127F, ARG160C, ARG160F, ARG178C, ARG178F, ARG185C, ARG185F, ARG42C, ARG42F, ARG46C, ARG46F, ASN116C, ASN116F, ASN117C, ASN117F, ASN189C, ASN189F, ASP123C, ASP123F, ASP164C, ASP164F, ASP174C, ASP174F, ASP182C, ASP182F, ASP192C, ASP192F, ASP49C, ASP49F, CYS110C, CYS110F, CYS242C, CYS242F, CYS47C, CYS47F, GLN115C, GLN115F, GLN241C, GLN241F, GLU177C, GLU177F, GLU193C, GLU193F, GLU240C, GLU240F, GLU48C, GLU48F, GLY114C, GLY114F, GLY170C, GLY170F, GLY44C, GLY44F, HIS171C, HIS171F, HIS249C, HIS249F, ILE107C, ILE107F, ILE169C, ILE169F, ILE239C, ILE239F, ILE244C, ILE244F, ILE247C, ILE247F, ILE248C, ILE248F, ILE53C, ILE53F, LEU104C, LEU104F, LEU106C, LEU106F, LEU108C, LEU108F, LEU112C, LEU112F, LEU120C, LEU120F, LEU121C, LEU121F, LEU172C, LEU172F, LEU173C, LEU173F, LEU238C, LEU238F, LEU251C, LEU251F, LEU43C, LEU43F, LYS111C, LYS111F, LYS167C, LYS167F, LYS243C, LYS243F, LYS245C, LYS245F, MET195C, MET195F, PHE118C, PHE118F, PHE168C, PHE168F, PHE39C, PHE39F, PHE40C, PHE40F, PHE45C, PHE45F, PRO113C, PRO113F, PRO119C, PRO119F, PRO175C, PRO175F, PRO250C, PRO250F, SER176C, SER176F, SER188C, SER188F, SER246C, SER246F, THR109C, THR109F, THR50F, VAL122C, VAL122F, VAL181C, VAL181F
• D-E: ALA163D, ALA163E, ALA166D, ALA166E, ALA184E, ARG127D, ARG127E, ARG160D, ARG160E, ARG178D, ARG178E, ARG185D, ARG185E, ARG42D, ARG42E, ARG46D, ARG46E, ASN116D, ASN116E, ASN117D, ASN117E, ASN186E, ASN189D, ASN189E, ASP123D, ASP123E, ASP164D, ASP164E, ASP174D, ASP174E, ASP182D, ASP182E, ASP192D, ASP192E, ASP49D, ASP49E, CYS110D, CYS110E, CYS242D, CYS242E, CYS47D, CYS47E, GLN115D, GLN115E, GLN241D, GLN241E, GLU177D, GLU177E, GLU193D, GLU240D, GLU240E, GLU48D, GLU48E, GLY114D, GLY114E, GLY170D, GLY170E, GLY44D, GLY44E, HIS171D, HIS171E, HIS249D, HIS249E, ILE107D, ILE107E, ILE169D, ILE169E, ILE239D, ILE239E, ILE244D, ILE244E, ILE247D, ILE247E, ILE248D, ILE248E, ILE53D, ILE53E, LEU104D, LEU104E, LEU106E, LEU108D, LEU108E, LEU112D, LEU112E, LEU120D, LEU120E, LEU121D, LEU121E, LEU172D, LEU172E, LEU173D, LEU173E, LEU238D, LEU238E, LEU251D, LEU251E, LEU41D, LEU43D, LEU43E, LYS111D, LYS111E, LYS167D, LYS167E, LYS243D, LYS243E, LYS245D, LYS245E, MET195D, MET195E, PHE118D, PHE118E, PHE168D, PHE168E, PHE191D, PHE39D, PHE39E, PHE40D, PHE40E, PHE45D, PHE45E, PRO113D, PRO113E, PRO119D, PRO119E, PRO175D, PRO175E, PRO250D, PRO250E, SER176D, SER176E, SER188D, SER188E, SER246D, SER246E, THR109D, THR109E, THR50D, THR50E, VAL122D, VAL122E, VAL181D, VAL181E
• D-F: ALA163D, ALA163F, ALA198D, ALA198F, ALA211D, ALA211F, ARG101D, ARG101F, ARG127D, ARG127F, ARG160D, ARG160F, ASN189D, ASN189F, ASP123D, ASP123F, ASP164D, ASP164F, ASP192D, ASP192F, ASP200D, ASP200F, CYS110D, CYS110F, GLN197D, GLN197F, GLN207D, GLN207F, GLN209D, GLN209F, GLU193D, GLU193F, GLU202D, GLU202F, GLY105D, GLY105F, GLY98D, GLY98F, HIS124D, HIS124F, ILE103D, ILE103F, ILE107D, ILE107F, ILE161D, ILE161F, ILE199D, ILE199F, LEU104D, LEU104F, LEU106D, LEU106F, LEU108D, LEU108F, LEU120D, LEU120F, LEU121D, LEU121F, LEU159D, LEU159F, LEU201D, LEU201F, LEU213D, LEU213F, LYS100D, LYS100F, LYS102D, LYS102F, LYS111D, LYS167D, LYS167F, LYS205D, LYS205F, MET162F, MET195D, MET195F, MET204D, MET204F, PHE118D, PHE118F, PHE168F, PHE191D, PHE191F, PRO119D, PRO119F, PRO206D, PRO206F, PRO212D, PRO212F, SER126D, SER126F, SER188D, SER188F, SER203D, SER203F, SER208D, SER208F, THR109D, THR109F, THR210D, THR210F, TRP97D, TRP97F, TYR196D, TYR196F, VAL122D, VAL122F
• E-F: ALA198F, ALA211F, ARG178E, ASN221F, ASP174E, ASP182E, ASP190F, ASP192F, ASP200F, ASP215F, ASP219F, CYS242E, GLN197F, GLN216F, GLN220F, GLN241E, GLU177E, GLU193F, ILE199F, ILE244E, LEU180E, LEU194F, LEU201F, LEU213F, LEU214F, LEU238E, LEU274F, LYS179E, LYS243E, LYS245E, MET195F, MET204F, PHE217F, PRO175E, PRO212F, SER176E, SER208F, SER224F, SER246E, THR183E, THR210F, THR234E, TYR196F, VAL181E, VAL223F