3MMX

bacillus anthracis nadd (banadd) in complex with compound 1_02_3

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 18
  • Norm. En. per Res.: -5.3501
• Hub Node: A(5)

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-D	-7.7602	3.411	-57.1291	-61.4782	61	2	1	2420	3	17	14
A-E	-65.8509	-21.4362	-220.028	-307.3151	88	10	7	10071	8	28	30
A-F	0.0	-11.4403	-21.8944	-33.3347	20	0	0	1163	1	8	2
A-G	0.0	3.5776	-42.6037	-39.0261	18	3	1	1762	0	12	8
A-H	0.0	18.3386	-45.4227	-27.0841	34	16	0	2931	1	3	7
B-C	-7.5592	-5.0504	-67.5827	-80.1923	72	11	1	3332	4	23	17
B-F	-83.2382	-15.3226	-236.146	-334.7068	90	13	7	10444	8	27	31
B-H	-3.8134	4.2626	-43.0442	-42.595	19	5	1	1782	0	11	8
C-F	-3.4069	-6.8375	-54.2334	-64.4779	19	3	1	1877	0	14	6
C-H	-90.0794	-38.3284	-243.382	-371.7898	91	16	7	10373	10	28	30
D-E	-20.4158	-12.8145	-63.0712	-96.3015	18	3	1	2191	0	13	9
D-G	-70.2097	-18.4556	-215.086	-303.7514	88	10	7	9902	9	27	29
D-H	0.0	0.0	-17.133	-17.133	21	1	0	1042	0	6	6
E-G	-11.2733	0.7194	-55.5229	-66.0768	61	2	1	2338	3	17	14
F-H	-18.3865	-23.4779	-50.2826	-92.147	59	4	1	2300	2	18	17

Interface residues

• A-D: ARG133A, ARG133D, ARG139A, ARG139D, ARG160A, ARG160D, ARG162A, ASN118A, ASN118D, ASN39A, ASN39D, ASP108A, ASP108D, GLU111A, GLU111D, GLU161A, GLU161D, GLU165D, GLY106A, GLY106D, GLY107A, GLY107D, GLY8A, GLY9A, GLY9D, ILE105A, ILE105D, ILE119D, LEU158A, LEU158D, LEU159A, LYS115A, LYS115D, MET109A, MET109D, PHE103A, PRO114A, PRO114D, PRO141D, PRO42D, PRO82A, SER155A, SER155D, SER156A, SER157A, SER157D, THR10A, THR10D, THR140D, THR85A, THR85D, TRP116A, TRP116D, TYR112A, TYR112D, TYR117A, TYR117D, TYR84A, TYR84D, VAL110A, VAL110D
• A-E: ALA153A, ALA153E, ALA22A, ALA22E, ALA28A, ALA28E, ALA63A, ALA63E, ALA66A, ALA66E, ARG133A, ARG133E, ARG162A, ARG162E, ASN23A, ASN23E, CYS169A, CYS169E, GLU148A, GLU148E, GLU151A, GLU151E, GLU161A, GLU161E, GLU24A, GLU24E, GLU67A, GLU67E, GLY17A, GLY17E, HIS15E, HIS18A, HIS18E, HIS27A, HIS27E, HIS69A, HIS69E, ILE149A, ILE149E, ILE21A, ILE21E, LEU158A, LEU158E, LEU159A, LEU159E, LEU172A, LEU172E, LEU173A, LEU19A, LEU19E, LEU20A, LEU20E, LYS166A, LYS166E, LYS167A, LYS167E, LYS170A, LYS170E, PHE152A, PHE152E, PHE36A, PHE36E, PHE70A, PHE70E, PRO134A, PRO134E, PRO150A, PRO150E, PRO174A, PRO174E, SER155A, SER155E, THR168A, THR168E, THR64A, THR64E, TYR16A, TYR16E, TYR171A, TYR171E, TYR26A, TYR26E, VAL147A, VAL147E, VAL154A, VAL154E, VAL25A, VAL25E
• A-F: ALA121F, ARG79A, ASN118F, ASP87F, GLN91A, GLU120F, GLU75A, LEU74A, LEU77A, LEU90A, LEU90F, LYS80A, LYS94A, LYS94F, LYS95A, SER78A, SER83F, TYR117F, TYR84F, TYR86F
• A-G: ALA132A, ARG133A, ARG133G, ARG139A, ARG139G, GLU148A, GLU148G, GLU151A, GLY135A, GLY135G, LEU138A, LEU138G, LYS137A, LYS137G, PRO134A, PRO134G, TYR136A, TYR136G
• A-H: ALA121A, ALA121H, ARG79A, ASN118A, ASN118H, ASP87A, ASP87H, GLN91A, GLN91H, GLU120A, GLU120H, ILE119A, ILE119H, LEU122A, LEU125A, LEU125H, LEU90A, LEU90H, LYS115H, LYS94A, LYS94H, MET89A, PRO114H, SER83H, THR88A, THR88H, TRP116A, TRP116H, TYR117A, TYR117H, TYR84A, TYR84H, TYR86A, TYR86H
• B-C: ALA121C, ALA153B, ARG133B, ARG133C, ARG139B, ARG139C, ARG160B, ARG162B, ARG48B, ASN118B, ASN118C, ASN39B, ASN39C, ASP108B, ASP108C, ASP124C, GLN46B, GLU111B, GLU111C, GLU120C, GLU161B, GLU161C, GLY106B, GLY106C, GLY107B, GLY107C, GLY8B, GLY9B, GLY9C, HIS44B, ILE105B, ILE119C, ILE41B, LEU122C, LEU123C, LEU158B, LEU158C, LEU159B, LYS115B, LYS115C, LYS137C, LYS45B, MET109B, MET109C, PHE103B, PRO114C, PRO141C, PRO143C, PRO42B, PRO43B, PRO82B, SER155B, SER155C, SER156B, SER157B, SER157C, SER83B, THR10C, THR140C, THR85B, THR85C, TRP116B, TRP116C, TYR112B, TYR112C, TYR117B, TYR117C, TYR136C, TYR142C, TYR84B, TYR84C, VAL110B
• B-F: ALA153B, ALA153F, ALA22B, ALA22F, ALA28B, ALA28F, ALA63B, ALA63F, ALA66B, ALA66F, ARG133B, ARG133F, ARG162B, ARG162F, ASN23B, ASN23F, CYS169B, CYS169F, GLU148B, GLU148F, GLU151B, GLU151F, GLU161B, GLU161F, GLU175F, GLU24B, GLU24F, GLU67B, GLU67F, GLU68B, GLY135F, GLY17B, GLY17F, HIS18B, HIS18F, HIS27B, HIS27F, HIS69B, HIS69F, ILE149B, ILE149F, ILE21B, ILE21F, LEU158B, LEU158F, LEU159B, LEU159F, LEU172B, LEU172F, LEU173B, LEU19B, LEU19F, LEU20B, LEU20F, LYS166B, LYS166F, LYS167B, LYS167F, LYS170B, LYS170F, PHE152B, PHE152F, PHE36B, PHE36F, PHE70B, PHE70F, PRO134B, PRO134F, PRO150B, PRO150F, PRO174B, PRO174F, SER155B, SER155F, THR168B, THR168F, THR64B, THR64F, TYR16B, TYR16F, TYR171B, TYR171F, TYR26B, TYR26F, VAL147B, VAL147F, VAL154B, VAL154F, VAL25B, VAL25F
• B-H: ALA132B, ARG133B, ARG133H, ARG139B, ARG139H, ASP108B, GLU148B, GLU148H, GLU151B, GLY135B, GLY135H, LEU138B, LEU138H, LYS137B, LYS137H, PRO134B, PRO134H, TYR136B, TYR136H
• C-F: ALA132C, ALA132F, ARG133C, ARG133F, ARG139C, ARG139F, ASP108F, GLU148C, GLU148F, GLY135C, GLY135F, LEU138C, LEU138F, LYS137C, LYS137F, PRO134C, PRO134F, TYR136C, TYR136F
• C-H: ALA153C, ALA153H, ALA22C, ALA22H, ALA28C, ALA28H, ALA63C, ALA63H, ALA66C, ALA66H, ARG133C, ARG133H, ARG162C, ARG162H, ASN23C, ASN23H, CYS169C, CYS169H, GLU148C, GLU148H, GLU151C, GLU151H, GLU161C, GLU161H, GLU175C, GLU175H, GLU24C, GLU24H, GLU67C, GLU67H, GLU68H, GLY17C, GLY17H, HIS18C, HIS18H, HIS27C, HIS27H, HIS69C, ILE149C, ILE149H, ILE21C, ILE21H, LEU158C, LEU158H, LEU159C, LEU159H, LEU172C, LEU172H, LEU173H, LEU19C, LEU19H, LEU20C, LEU20H, LYS166C, LYS166H, LYS167C, LYS167H, LYS170C, LYS170H, PHE152C, PHE152H, PHE36C, PHE36H, PHE70C, PHE70H, PRO134C, PRO134H, PRO150C, PRO150H, PRO174C, PRO174H, SER155C, SER155H, THR168C, THR168H, THR64C, THR64H, TYR136C, TYR136H, TYR16C, TYR16H, TYR171C, TYR171H, TYR26C, TYR26H, VAL147C, VAL147H, VAL154C, VAL154H, VAL25C, VAL25H
• D-E: ALA132D, ALA132E, ARG133D, ARG133E, ARG139D, ARG139E, GLU148D, GLU148E, GLY135D, GLY135E, LEU138D, LEU138E, LYS137D, LYS137E, PRO134D, PRO134E, TYR136D, TYR136E
• D-G: ALA153D, ALA153G, ALA22D, ALA22G, ALA28D, ALA28G, ALA63D, ALA63G, ALA66D, ALA66G, ARG133D, ARG133G, ARG162D, ARG162G, ASN23D, ASN23G, CYS169D, CYS169G, GLU148D, GLU148G, GLU151D, GLU151G, GLU161D, GLU161G, GLU24D, GLU24G, GLU67D, GLU67G, GLY135D, GLY17D, GLY17G, HIS18D, HIS18G, HIS27D, HIS27G, HIS69D, HIS69G, ILE149D, ILE149G, ILE21D, ILE21G, LEU158D, LEU158G, LEU159D, LEU159G, LEU172D, LEU172G, LEU173G, LEU19D, LEU19G, LEU20D, LEU20G, LYS166G, LYS167D, LYS167G, LYS170D, LYS170G, PHE152D, PHE152G, PHE36D, PHE36G, PHE70D, PHE70G, PRO134D, PRO134G, PRO150D, PRO150G, PRO174D, PRO174G, SER155D, SER155G, THR168D, THR168G, THR64D, THR64G, TYR136G, TYR16D, TYR16G, TYR171D, TYR171G, TYR26D, TYR26G, VAL147D, VAL147G, VAL154D, VAL154G, VAL25D, VAL25G
• D-H: ASN118D, ASP87D, ASP98H, GLN91H, GLU75H, GLY81D, LEU77H, LEU90H, LEU92H, LYS80D, LYS94H, LYS95H, PRO82D, PRO97H, SER78H, SER83D, THR93H, TYR117D, TYR84D, TYR86D, TYR96H
• E-G: ARG133E, ARG133G, ARG139E, ARG139G, ARG160E, ARG160G, ARG162G, ASN118E, ASN118G, ASN39E, ASN39G, ASP108E, ASP108G, GLU111E, GLU111G, GLU161E, GLU161G, GLY106E, GLY106G, GLY107E, GLY107G, GLY9E, GLY9G, ILE105E, ILE105G, LEU158E, LEU158G, LEU159G, LYS115E, LYS115G, MET109E, MET109G, PHE103G, PRO114G, PRO141E, PRO141G, PRO42E, PRO82E, SER155E, SER155G, SER156G, SER157E, SER157G, SER83E, SER83G, THR10E, THR85E, THR85G, TRP116E, TRP116G, TYR112E, TYR112G, TYR117E, TYR117G, TYR136E, TYR136G, TYR142G, TYR84E, TYR84G, VAL110E, VAL110G
• F-H: ARG133F, ARG133H, ARG139F, ARG139H, ARG160F, ARG160H, ARG162F, ARG162H, ASN118F, ASN118H, ASN39F, ASN39H, ASP108F, ASP108H, GLU111F, GLU111H, GLU161F, GLU161H, GLU165F, GLY106F, GLY106H, GLY107F, GLY107H, GLY8H, GLY9F, GLY9H, ILE105F, ILE105H, LEU158F, LEU158H, LEU159H, LYS115F, LYS115H, MET109F, MET109H, PHE103H, PRO114F, PRO141F, SER155F, SER155H, SER156H, SER157F, SER157H, SER83H, THR10F, THR10H, THR85F, THR85H, TRP116F, TRP116H, TYR112F, TYR112H, TYR117F, TYR117H, TYR136H, TYR84F, TYR84H, VAL110F, VAL110H