2D04

crystal structure of neoculin, a sweet protein with taste-modifying activity.

• Total interactions analyzed: 28
• Total true interactions: 17
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 44
  • Norm. En. per Res.: -3.3482
• 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	-73.9171	-0.6211	991.158	916.6198	121	39	22	16433	0	8	3
A-C	0.0	0.0	-4.7944	-4.7944	11	0	0	219	0	0	1
A-D	-4.62	-21.4181	-84.421	-110.4591	44	10	0	3507	1	8	11
A-F	-3.356	0.0	-16.126	-19.482	19	3	0	726	0	1	1
B-C	-19.9416	-28.9069	-98.4718	-147.3203	44	8	0	3585	1	8	10
B-D	0.0	0.0	-4.4056	-4.4056	22	0	0	294	0	0	1
B-E	0.0	0.0	-20.7786	-20.7786	15	0	0	621	0	1	1
B-F	-28.5282	-23.7534	-109.625	-161.9066	53	15	0	4266	2	9	4
C-D	-42.624	-8.7763	1145.02	1093.6197	120	36	23	16743	0	8	6
C-G	-13.8476	-30.7609	-93.565	-138.1735	56	6	2	3776	2	7	6
D-G	0.0	0.0	-0.0009	-0.0009	4	0	0	3	0	0	1
E-F	-61.8747	-15.9002	1232.32	1154.5451	116	30	22	15948	1	6	3
E-G	0.0	0.0	-1.036	-1.036	5	0	0	97	0	0	0
E-H	0.0	0.0	-16.9942	-16.9942	22	0	0	846	0	5	2
F-G	0.0	0.0	-7.9893	-7.9893	11	5	0	591	0	0	0
F-H	0.0	0.0	-0.6921	-0.6921	9	0	0	68	0	1	1
G-H	-67.5163	-7.7978	1160.9	1085.5859	120	24	22	15807	0	9	4

Interface residues

• A-B: ALA18B, ALA42A, ALA76B, ALA85A, ALA85B, ARG110A, ARG110B, ARG111B, ARG57A, ARG93B, ASN107A, ASN107B, ASN2B, ASN61A, ASN61B, ASN80A, ASN81A, ASP1A, ASP1A5, ASP1B, ASP59A, ASP59B, ASP76A, ASP80B, ASP91A, ASP91B, CB8.44181-6.29469, CB9.9401010.10503, CYS109A, CYS109B, CYS77A, CYS77B, GLN89A, GLN89B, GLN8A, GLN8B, GLN90A, GLY105A, GLY105B, GLY108A, GLY108B, GLY19A, GLY60A, GLY60B, GLY74A, GLY74B, GLY79A, GLY79B, GLY82A, GLY82B, GLY92A, GLY98A, GLY98B, ILE40A, ILE96A, ILE96B, LEU101A, LEU101B, LEU104A, LEU104B, LEU106A, LEU23A, LEU23B, LEU31A, LEU31B, LEU4A, LEU4B, LEU54A, LEU54B, LEU56A, LEU56B, LEU5A, LEU5B, LEU62A, LEU62B, LEU86A, LEU86B, LEU88A, LEU88B, LEU93A, LYS33A, LYS33B, LYS83B, LYS90B, PHE94A, PHE94B, PRO103A, PRO99A, PRO99B, SER103B, SER111A, SER18A, SER2A, SER43A, SER43B, SER6A, SER6B, SER75A, SER75B, THR17A, THR83A, TRP102A, TRP102B, TRP41A, TRP41B, TRP73A, TRP73B, TRP78A, TRP78B, TYR84A, TYR84B, TYR97A, TYR97B, VAL100A, VAL100B, VAL3A, VAL3B, VAL87A, VAL87B, VAL95A, VAL95B
• A-C: ASP91A, ASP91C, GLN89A, GLN90A, GLN90C, GLY19A, GLY19C, GLY92A, SER18A, SER20A, TYR21A
• A-D: ALA12D, ALA18D, ARG38A, ARG38D, ARG53D, ASN27D, ASN2D, ASN36D, ASP13D, ASP1D, ASP91A, GLN17D, GLN35A, GLN39A, GLN89A, GLN8D, GLN90A, GLY19A, GLY37A, GLY37D, GLY92A, HIS11D, HIS14D, HIS36A, ILE25D, ILE40A, LEU10D, LEU16D, LEU23D, LEU4D, LEU93A, LYS33A, PHE94A, SER15D, SER18A, SER20A, THR22D, THR24D, THR9D, TRP41A, TYR21A, TYR21D, TYR34A, TYR34D
• A-F: ALA42F, ARG110A, ARG47F, ARG48F, ASN107A, ASN30F, ASN44F, ASP46F, CYS109A, GLN39F, GLY108A, LEU101A, LEU104A, LEU106A, PRO103A, SER111A, SER43F, THR45F, TRP102A
• B-C: ALA12B, ALA18B, ARG38C, ARG53B, ASN27B, ASN2B, ASP13B, ASP1B, ASP91C, GLN17B, GLN26B, GLN35C, GLN39C, GLN89C, GLN8B, GLN90C, GLY19C, GLY37B, GLY92C, HIS11B, HIS14B, HIS36C, ILE25B, ILE40C, LEU10B, LEU16B, LEU23B, LEU4B, LEU88B, LEU88C, LEU93C, LYS33C, PHE94C, SER15B, SER18C, SER20C, THR22B, THR24B, THR9B, TRP41C, TYR21B, TYR21C, TYR34B, TYR34C
• B-D: ASN107D, ASN27B, ASN68B, ASP66B, GLN8B, GLN8D, GLY105D, GLY51B, GLY51D, HIS11B, HIS14B, HIS14D, HIS67B, HIS67D, LEU104B, LEU104D, LYS83D, PRO106B, PRO106D, SER50B, SER50D, THR9B
• B-E: ARG110E, ARG47B, ASN107E, ASN30B, ASN44B, ASP46B, CYS109E, GLY108E, LEU101E, LEU104E, LEU106E, PRO103E, SER111E, THR45B, TRP102E
• B-F: ALA42B, ALA42F, ALA76B, ALA76F, ARG47B, ARG47F, ARG48B, ARG48F, ASN44B, ASN44F, ASN61B, ASN61F, ASN69B, ASN70B, ASN70F, ASP46B, ASP46F, ASP66B, ASP71B, ASP71F, CYS29B, CYS29F, CYS77B, CYS77F, GLY49B, GLY49F, GLY74B, GLY74F, ILE64B, ILE64F, LEU62B, LEU62F, LYS28B, LYS28F, SER43B, SER43F, SER50B, SER75B, SER75F, THR45B, THR45F, TRP41B, TRP41F, TRP73B, TRP73F, TRP78B, TRP78F, TYR65B, TYR65F, VAL63B, VAL63F, VAL72B, VAL72F
• C-D: ALA18D, ALA42C, ALA76D, ALA85C, ALA85D, ARG110C, ARG110D, ARG111D, ARG57C, ARG93D, ASN107C, ASN113C, ASN2D, ASN61C, ASN61D, ASN80C, ASP1C, ASP1D, ASP59C, ASP59D, ASP76C, ASP80D, ASP91C, ASP91D, CYS109C, CYS109D, CYS77C, CYS77D, GLN89C, GLN89D, GLN8C, GLN8D, GLN90C, GLY105C, GLY105D, GLY108C, GLY108D, GLY19C, GLY60C, GLY60D, GLY74C, GLY74D, GLY79C, GLY79D, GLY7D, GLY82C, GLY82D, GLY92C, GLY98C, GLY98D, ILE40C, ILE96C, ILE96D, LEU101C, LEU101D, LEU104C, LEU104D, LEU106C, LEU112C, LEU23C, LEU23D, LEU31C, LEU31D, LEU4C, LEU4D, LEU54C, LEU54D, LEU56C, LEU56D, LEU57D, LEU5C, LEU5D, LEU62C, LEU62D, LEU86C, LEU86D, LEU88C, LEU88D, LEU93C, LYS33C, LYS33D, LYS83D, LYS90D, PHE94C, PHE94D, PRO103C, PRO99C, PRO99D, SER103D, SER111C, SER18C, SER2C, SER43C, SER43D, SER6C, SER6D, SER75C, SER75D, THR17C, THR83C, TRP102C, TRP102D, TRP41C, TRP41D, TRP73C, TRP73D, TRP78C, TRP78D, TYR84C, TYR84D, TYR97C, TYR97D, VAL100C, VAL100D, VAL3C, VAL3D, VAL87C, VAL87D, VAL95C, VAL95D
• C-G: ALA12G, ARG53C, ARG53G, ARG57C, ARG57G, ASN27G, ASN61C, ASN68G, ASN69C, ASN69G, ASN80C, ASN81C, ASP59C, ASP66C, ASP66G, ASP67G, ASP76C, CYS52G, CYS77C, GLN26G, GLN48C, GLN51G, GLN8G, GLY13G, GLY60C, GLY74C, GLY79C, GLY7G, HIS14G, ILE25G, ILE63C, ILE63G, ILE64C, LEU10G, LEU4G, LEU54G, LEU56G, LEU62C, MET70C, MET70G, SER50G, SER58C, SER75C, THR45C, THR55C, THR55G, THR9G, TRP73C, TRP78C, TYR11G, TYR65C, TYR65G, TYR84C, VAL71C, VAL71G, VAL72C
• D-G: ARG111D, ARG57G, ASN107D, SER58G
• E-F: ALA18F, ALA42E, ALA76F, ALA85E, ALA85F, ARG110E, ARG110F, ARG57E, ARG93F, ASN107E, ASN2F, ASN61E, ASN61F, ASN80E, ASP1E, ASP1F, ASP59E, ASP59F, ASP76E, ASP80F, ASP91E, ASP91F, CYS109E, CYS109F, CYS77E, CYS77F, GLN89E, GLN89F, GLN8E, GLN8F, GLN90E, GLY105E, GLY105F, GLY108E, GLY108F, GLY19E, GLY19F, GLY60E, GLY60F, GLY74E, GLY74F, GLY79E, GLY79F, GLY82E, GLY82F, GLY92E, GLY98E, GLY98F, ILE40E, ILE96E, ILE96F, LEU101E, LEU101F, LEU104E, LEU104F, LEU106E, LEU23E, LEU23F, LEU31E, LEU31F, LEU4E, LEU4F, LEU54F, LEU56E, LEU56F, LEU57F, LEU5E, LEU5F, LEU62E, LEU62F, LEU86E, LEU86F, LEU88E, LEU88F, LEU93E, LYS33E, LYS33F, LYS83F, LYS90F, PHE94E, PHE94F, PRO103E, PRO99E, PRO99F, SER103F, SER111E, SER18E, SER2E, SER43E, SER43F, SER6E, SER6F, SER75E, SER75F, THR17E, THR83E, TRP102E, TRP102F, TRP41E, TRP41F, TRP73E, TRP73F, TRP78E, TRP78F, TYR84E, TYR84F, TYR97E, TYR97F, VAL100E, VAL100F, VAL3E, VAL3F, VAL87E, VAL87F, VAL95E, VAL95F
• E-G: ARG110E, CYS109E, LEU101E, LEU106G, SER111E
• E-H: ALA42H, ARG110E, ARG47H, ARG48H, ASN30H, ASN44H, ASN61E, ASN80E, ASN81E, ASP46H, ASP59E, CYS77E, GLN39H, GLY79E, ILE40H, LYS33H, PRO99E, SER111E, SER43H, THR45H, TRP41H, TRP78E
• F-G: ASN107G, ASN81F, ASP59F, ASP80F, CYS77F, GLY105G, GLY108G, GLY79F, LEU106G, TRP102G, TRP78F
• F-H: ARG110F, ARG48H, ASN44H, ASP80F, CYS109F, LEU101F, TRP41H, TRP73H, VAL72H
• G-H: ALA18H, ALA42G, ALA76H, ALA85G, ALA85H, ARG110G, ARG110H, ARG111H, ARG57G, ARG93H, ASN107G, ASN2H, ASN61G, ASN61H, ASN80G, ASP1G, ASP1H, ASP59G, ASP59H, ASP76G, ASP80H, ASP91G, ASP91H, CYS109G, CYS109H, CYS77G, CYS77H, GLN17H, GLN89G, GLN89H, GLN8G, GLN8H, GLN90G, GLY105G, GLY105H, GLY108G, GLY108H, GLY19G, GLY19H, GLY60G, GLY60H, GLY74G, GLY74H, GLY79G, GLY79H, GLY7H, GLY82G, GLY82H, GLY92G, GLY98G, GLY98H, ILE96G, ILE96H, LEU101G, LEU101H, LEU104G, LEU104H, LEU106G, LEU16G, LEU23G, LEU23H, LEU31G, LEU31H, LEU4G, LEU4H, LEU54G, LEU54H, LEU56G, LEU56H, LEU5G, LEU5H, LEU62G, LEU62H, LEU86G, LEU86H, LEU88G, LEU88H, LEU93G, LYS33G, LYS33H, LYS83H, LYS90H, PHE94G, PHE94H, PRO103G, PRO106H, PRO99G, PRO99H, SER103H, SER18G, SER2G, SER43G, SER43H, SER58H, SER6G, SER6H, SER75G, SER75H, THR17G, THR83G, TRP102G, TRP102H, TRP41G, TRP41H, TRP73G, TRP73H, TRP78G, TRP78H, TYR84G, TYR84H, TYR97G, TYR97H, VAL100G, VAL100H, VAL3G, VAL3H, VAL87G, VAL87H, VAL95G, VAL95H