3L7Q

crystal structure of aldr from streptococcus mutans

• Total interactions analyzed: 36
• Total true interactions: 17
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 92
  • Norm. En. per Res.: -4.625
• 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	-60.9045	-95.0676	-268.174	-424.1461	93	13	15	11085	6	27	20
A-C	-43.0013	-84.6803	-262.258	-389.9396	94	9	14	10798	6	26	20
A-D	0.0	-14.8737	-58.7766	-73.6503	45	5	2	2889	1	9	12
A-F	0.0	0.0	-1.3574	-1.3574	4	0	1	141	0	0	1
A-G	-10.7202	-19.8771	-64.7419	-95.3392	43	1	2	3026	2	9	10
A-H	0.0	0.0	-24.2657	-24.2657	14	10	1	1018	0	0	3
B-C	-49.1222	-82.705	-269.519	-401.3462	92	12	14	10848	6	25	22
B-D	0.0	0.0	-19.714	-19.714	12	0	0	877	0	0	2
B-F	-5.0503	-15.1602	-75.494	-95.7044	48	0	2	3629	1	11	12
C-G	0.0	0.0	-0.5677	-0.5677	5	0	0	76	0	0	1
C-H	-9.4594	-10.1878	-82.4205	-102.0676	44	5	2	3577	2	9	11
D-E	-57.9769	-92.1992	-275.326	-425.5021	92	10	14	11048	6	27	21
D-F	-25.462	-90.6312	-232.314	-348.4071	92	8	15	10406	6	24	21
E-F	-40.5562	-83.9036	-276.087	-400.5468	93	11	16	10917	6	27	20
G-H	-45.2234	-98.286	-258.969	-402.4784	94	21	15	11076	6	27	20
G-I	-29.9839	-78.2773	-254.098	-362.3592	92	20	15	10865	4	28	21
H-I	-54.3532	-107.7926	-260.738	-422.8837	93	23	14	10915	8	25	21

Interface residues

• A-B: ALA101A, ALA104A, ALA108A, ALA108B, ALA122A, ALA12B, ALA28B, ALA92A, ALA94A, ARG102A, ARG109A, ARG109B, ASN24A, ASN24B, ASN88A, ASP113B, ASP69A, ASP80A, ASP82A, ASP83A, ASP98A, CYS76A, CYS76B, GLN18B, GLN31B, GLU106A, GLU106B, GLU117B, GLU119A, GLU119B, GLU123A, GLU89A, GLY14B, GLY19B, GLY23B, GLY30B, HIS70A, ILE118B, ILE121A, ILE121B, ILE13B, ILE21B, ILE4B, ILE60B, ILE81A, LEU110B, LEU124A, LEU25A, LEU25B, LEU26A, LEU26B, LEU78A, LYS112B, LYS20B, LYS2B, LYS3B, LYS73A, LYS96A, PHE27A, PHE27B, PHE68A, PHE77A, PHE77B, PHE84A, PHE87A, PHE95A, PHE99A, PRO100A, PRO111B, PRO15B, SER103A, SER29B, SER79A, SER97A, THR74A, THR75A, THR75B, THR93A, TYR16B, TYR91A, VAL105A, VAL105B, VAL107A, VAL107B, VAL114B, VAL120B, VAL17B, VAL22A, VAL22B, VAL32B, VAL71A, VAL72A, VAL90A
• A-C: ALA101C, ALA104C, ALA108A, ALA108C, ALA122C, ALA12A, ALA28A, ALA92C, ALA94C, ARG102C, ARG109A, ARG109C, ASN24A, ASN24C, ASN88C, ASP113A, ASP69C, ASP80C, ASP82C, ASP83C, ASP98C, CYS76A, CYS76C, GLN18A, GLN31A, GLU106A, GLU106C, GLU117A, GLU119A, GLU119C, GLU123C, GLU89C, GLY14A, GLY19A, GLY23A, GLY30A, HIS70C, ILE118A, ILE121A, ILE121C, ILE13A, ILE21A, ILE4A, ILE60A, ILE81C, LEU110A, LEU124C, LEU25A, LEU25C, LEU26A, LEU26C, LEU78A, LEU78C, LYS112A, LYS20A, LYS2A, LYS3A, LYS73C, LYS96C, PHE27A, PHE27C, PHE68C, PHE77A, PHE77C, PHE84C, PHE87C, PHE95C, PHE99C, PRO100C, PRO111A, PRO15A, SER103C, SER29A, SER79C, SER97C, THR74C, THR75A, THR75C, THR93C, TYR16A, TYR91C, VAL105A, VAL105C, VAL107A, VAL107C, VAL114A, VAL120A, VAL17A, VAL22A, VAL22C, VAL32A, VAL71C, VAL72C, VAL90C
• A-D: ALA11D, ALA12D, ALA92A, ALA94A, ARG102A, ASN88A, ASP7D, GLN40D, GLN51A, GLU37D, GLU47A, GLU48A, GLU89A, GLY14D, GLY39D, HIS5D, ILE13D, ILE46A, LEU34D, LEU54A, LYS112D, LYS3D, LYS55A, LYS8D, LYS96A, PHE84A, PHE87A, PHE95A, PHE99A, PRO10D, PRO111D, PRO36D, PRO86A, SER35D, SER97A, THR38D, THR45A, THR50A, THR6D, THR93A, TYR16D, TYR91A, VAL41D, VAL85A, VAL90A
• A-F: PHE84A, PHE84F, VAL85A, VAL85F
• A-G: ALA11A, ALA12A, ALA92G, ALA94G, ALA9A, ARG102G, ASN88G, ASP69G, ASP7A, ASP98G, GLN18A, GLN40A, GLN51G, GLU37A, GLU47G, GLU48G, GLU89G, GLY14A, GLY39A, HIS5A, ILE13A, ILE46G, LEU34A, LEU54G, LYS112A, LYS3A, LYS8A, LYS96G, PHE95G, PHE99G, PRO10A, PRO36A, PRO86G, SER35A, SER97G, THR38A, THR45G, THR6A, THR93G, TYR91G, VAL41A, VAL85G, VAL90G
• A-H: ALA11A, ALA11H, ALA12A, ALA12H, GLY14A, GLY14H, ILE13A, ILE13H, LYS3A, LYS3H, PRO15A, PRO15H, TYR16A, TYR16H
• B-C: ALA101B, ALA104B, ALA108B, ALA108C, ALA122B, ALA12C, ALA28C, ALA92B, ALA94B, ARG102B, ARG109B, ARG109C, ASN24B, ASN24C, ASN88B, ASP113C, ASP69B, ASP80B, ASP82B, ASP83B, ASP98B, CYS76B, GLN18C, GLN31C, GLU106B, GLU106C, GLU117C, GLU119B, GLU119C, GLU123B, GLU89B, GLY14C, GLY19C, GLY23C, GLY30C, HIS5C, HIS70B, ILE118C, ILE121B, ILE121C, ILE13C, ILE21C, ILE4C, ILE60C, ILE81B, LEU110C, LEU124B, LEU25B, LEU25C, LEU26B, LEU26C, LEU78B, LYS112C, LYS20C, LYS2C, LYS3C, LYS73B, LYS96B, PHE27B, PHE27C, PHE68B, PHE77B, PHE77C, PHE84B, PHE87B, PHE95B, PHE99B, PRO100B, PRO111C, PRO15C, SER103B, SER29C, SER79B, SER97B, THR74B, THR75B, THR75C, THR93B, TYR16C, TYR91B, VAL105B, VAL105C, VAL107B, VAL107C, VAL114C, VAL120C, VAL17C, VAL22C, VAL32C, VAL71B, VAL72B, VAL90B
• B-D: ALA11B, ALA11D, ALA12B, ALA12D, GLY14B, GLY14D, ILE13B, ILE13D, PRO15B, PRO15D, TYR16B, TYR16D
• B-F: ALA11B, ALA12B, ALA92F, ALA94F, ALA9B, ARG102F, ASN88F, ASP69F, ASP7B, ASP98F, GLN18B, GLN40B, GLN49F, GLN51F, GLU37B, GLU47F, GLU48F, GLU89F, GLY14B, GLY39B, HIS5B, ILE13B, ILE46F, LEU34B, LEU54F, LYS112B, LYS55F, LYS8B, LYS96F, PHE84F, PHE95F, PHE99F, PRO10B, PRO111B, PRO36B, PRO86F, SER35B, SER97F, THR38B, THR45F, THR50F, THR6B, THR93F, TYR16B, TYR91F, VAL41B, VAL85F, VAL90F
• C-G: PHE84C, PHE99C, PHE99G, VAL85C, VAL85G
• C-H: ALA11H, ALA12H, ALA92C, ALA94C, ALA9H, ARG102C, ASN88C, ASP69C, ASP7H, ASP98C, GLN18H, GLN40H, GLN51C, GLU37H, GLU47C, GLU48C, GLU89C, GLY14H, GLY39H, HIS5H, ILE13H, ILE46C, LEU34H, LEU54C, LYS112H, LYS55C, LYS8H, LYS96C, PHE95C, PHE99C, PRO10H, PRO36H, PRO86C, SER35H, SER97C, THR38H, THR45C, THR50C, THR6H, THR93C, TYR91C, VAL41H, VAL85C, VAL90C
• D-E: ALA101D, ALA104D, ALA108D, ALA108E, ALA122D, ALA12E, ALA28E, ALA92D, ALA94D, ARG102D, ARG109D, ARG109E, ASN24D, ASN24E, ASN88D, ASP113E, ASP69D, ASP80D, ASP82D, ASP83D, ASP98D, CYS76D, CYS76E, GLN18E, GLN31E, GLU106D, GLU106E, GLU117E, GLU119D, GLU119E, GLU123D, GLU89D, GLY14E, GLY19E, GLY23E, GLY30E, HIS70D, ILE118E, ILE121D, ILE121E, ILE13E, ILE21E, ILE4E, ILE60E, ILE81D, LEU110E, LEU124D, LEU25D, LEU25E, LEU26D, LEU26E, LEU78D, LEU78E, LYS112E, LYS20E, LYS2E, LYS3E, LYS73D, LYS96D, PHE27D, PHE27E, PHE68D, PHE77D, PHE77E, PHE84D, PHE87D, PHE95D, PHE99D, PRO100D, PRO111E, PRO15E, SER103D, SER29E, SER79D, SER97D, THR74D, THR75D, THR75E, THR93D, TYR16E, TYR91D, VAL105D, VAL105E, VAL107D, VAL107E, VAL120E, VAL17E, VAL22E, VAL32E, VAL71D, VAL72D, VAL90D
• D-F: ALA101F, ALA104F, ALA108D, ALA108F, ALA122F, ALA12D, ALA28D, ALA92F, ALA94F, ARG102F, ARG109D, ARG109F, ASN24D, ASN24F, ASN88F, ASP113D, ASP69F, ASP80F, ASP82F, ASP83F, ASP98F, CYS76D, CYS76F, GLN18D, GLN31D, GLU106D, GLU106F, GLU117D, GLU119D, GLU119F, GLU123F, GLU89F, GLY14D, GLY19D, GLY23D, GLY30D, HIS70F, ILE118D, ILE121D, ILE121F, ILE13D, ILE21D, ILE4D, ILE81F, LEU110D, LEU124F, LEU25D, LEU25F, LEU26D, LEU26F, LEU78D, LEU78F, LYS112D, LYS20D, LYS2D, LYS3D, LYS73F, LYS96F, PHE27D, PHE27F, PHE68F, PHE77D, PHE77F, PHE84F, PHE87F, PHE95F, PHE99F, PRO100F, PRO111D, PRO15D, SER103F, SER29D, SER79F, SER97F, THR74F, THR75D, THR75F, THR93F, TYR16D, TYR91F, VAL105D, VAL105F, VAL107D, VAL107F, VAL120D, VAL17D, VAL22D, VAL32D, VAL71F, VAL72F, VAL85F, VAL90F
• E-F: ALA101E, ALA104E, ALA108E, ALA108F, ALA122E, ALA12F, ALA28F, ALA92E, ALA94E, ARG102E, ARG109E, ARG109F, ASN24E, ASN24F, ASN88E, ASP113F, ASP69E, ASP80E, ASP82E, ASP83E, ASP98E, CYS76E, CYS76F, GLN18F, GLN31F, GLU106E, GLU106F, GLU117F, GLU119E, GLU119F, GLU123E, GLU89E, GLY14F, GLY19F, GLY23F, GLY30F, HIS5F, HIS70E, ILE118F, ILE121E, ILE121F, ILE13F, ILE21F, ILE4F, ILE81E, LEU110F, LEU124E, LEU25E, LEU25F, LEU26E, LEU26F, LEU78E, LEU78F, LYS112F, LYS20F, LYS2F, LYS3F, LYS73E, LYS96E, PHE27E, PHE27F, PHE68E, PHE77E, PHE77F, PHE84E, PHE87E, PHE95E, PHE99E, PRO100E, PRO111F, PRO15F, SER103E, SER29F, SER79E, SER97E, THR74E, THR75E, THR75F, THR93E, TYR16F, TYR91E, VAL105E, VAL105F, VAL107E, VAL107F, VAL114F, VAL120F, VAL17F, VAL22F, VAL32F, VAL71E, VAL72E, VAL90E
• G-H: ALA101G, ALA104G, ALA108G, ALA108H, ALA122G, ALA12H, ALA28H, ALA92G, ALA94G, ARG102G, ARG109G, ARG109H, ASN24G, ASN24H, ASN88G, ASP113H, ASP69G, ASP80G, ASP82G, ASP83G, ASP98G, CYS76G, CYS76H, GLN18H, GLN31H, GLU106G, GLU106H, GLU117H, GLU119G, GLU119H, GLU123G, GLU89G, GLY14H, GLY19H, GLY23H, GLY30H, HIS70G, ILE118H, ILE121G, ILE121H, ILE13H, ILE21H, ILE4H, ILE60H, ILE81G, LEU110H, LEU124G, LEU25G, LEU25H, LEU26G, LEU26H, LEU78G, LEU78H, LYS112H, LYS20H, LYS2H, LYS3H, LYS73G, LYS96G, PHE27G, PHE27H, PHE68G, PHE77G, PHE77H, PHE84G, PHE87G, PHE95G, PHE99G, PRO100G, PRO111H, PRO15H, SER103G, SER29H, SER79G, SER97G, THR74G, THR75G, THR75H, THR93G, TYR16H, TYR91G, VAL105G, VAL105H, VAL107G, VAL107H, VAL114H, VAL120H, VAL17H, VAL22H, VAL32H, VAL71G, VAL72G, VAL85G, VAL90G
• G-I: ALA101I, ALA104I, ALA108G, ALA108I, ALA122I, ALA12G, ALA28G, ALA92I, ALA94I, ARG102I, ARG109G, ARG109I, ASN24G, ASN24I, ASN88I, ASP113G, ASP69I, ASP80I, ASP82I, ASP83I, ASP98I, CYS76G, CYS76I, GLN18G, GLN31G, GLU106G, GLU106I, GLU117G, GLU119G, GLU119I, GLU123I, GLU89I, GLY14G, GLY19G, GLY23G, GLY30G, HIS70I, ILE118G, ILE121G, ILE121I, ILE13G, ILE21G, ILE4G, ILE81I, LEU110G, LEU124I, LEU25G, LEU25I, LEU26G, LEU26I, LEU78G, LEU78I, LYS112G, LYS20G, LYS2G, LYS3G, LYS73I, LYS96I, PHE27G, PHE27I, PHE68I, PHE77G, PHE77I, PHE84I, PHE87I, PHE95I, PHE99I, PRO100I, PRO111G, PRO15G, SER103I, SER29G, SER79I, SER97I, THR74I, THR75G, THR75I, THR93I, TYR16G, TYR91I, VAL105G, VAL105I, VAL107G, VAL107I, VAL114G, VAL120G, VAL17G, VAL22G, VAL32G, VAL71I, VAL72I, VAL90I
• H-I: ALA101H, ALA104H, ALA108H, ALA108I, ALA122H, ALA12I, ALA28I, ALA92H, ALA94H, ARG102H, ARG109H, ARG109I, ASN24H, ASN24I, ASN88H, ASP113I, ASP69H, ASP80H, ASP82H, ASP83H, ASP98H, CYS76H, CYS76I, GLN18I, GLN31I, GLU106H, GLU106I, GLU117I, GLU119H, GLU119I, GLU123H, GLU89H, GLY14I, GLY19I, GLY23I, GLY30I, HIS5I, HIS70H, ILE118I, ILE121H, ILE121I, ILE13I, ILE21I, ILE4I, ILE60I, ILE81H, LEU110I, LEU124H, LEU25H, LEU25I, LEU26H, LEU26I, LEU78H, LEU78I, LYS112I, LYS20I, LYS2I, LYS3I, LYS73H, PHE27H, PHE27I, PHE68H, PHE77H, PHE77I, PHE84H, PHE87H, PHE95H, PHE99H, PRO100H, PRO111I, PRO15I, SER103H, SER29I, SER79H, SER97H, THR74H, THR75H, THR75I, THR93H, TYR16I, TYR91H, VAL105H, VAL105I, VAL107H, VAL107I, VAL114I, VAL120I, VAL17I, VAL22I, VAL32I, VAL71H, VAL72H, VAL90H