3LRH

structure of anti-huntingtin vl domain in complex with huntingtin peptide

• Total interactions analyzed: 120
• Total true interactions: 33
• Strongest Interaction:
  • Chains: K-L
  • Int. Res.: 52
  • Norm. En. per Res.: -3.6476
• Hub Node: A(7)

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	-3.7444	-10.9312	-172.424	-187.0996	54	4	10	6475	0	8	5
A-C	0.0	0.0	-87.6579	-87.6579	67	3	1	4686	0	0	5
A-E	0.0	0.0	-5.4563	-5.4563	18	0	0	596	0	0	0
A-G	-51.0597	20.1617	-123.78	-154.678	67	6	1	5112	1	8	5
A-H	0.0	0.0	-27.9446	-27.9446	10	0	0	740	0	0	1
A-O	-29.6672	-51.4016	-54.4538	-135.5226	43	5	0	2357	4	13	9
A-P	-6.9242	13.0257	-7.5101	-1.4086	19	1	0	626	0	4	6
B-G	0.0	0.0	-13.6629	-13.6629	8	0	0	491	0	0	1
C-D	-3.461	-7.4345	-162.197	-173.0924	52	4	10	6271	1	8	6
C-E	-63.4272	24.3838	-130.004	-169.0474	74	8	1	5479	1	8	5
C-F	0.0	0.0	-15.916	-15.916	8	0	0	533	0	0	1
C-G	0.0	0.0	-0.0089	-0.0089	2	0	0	5	0	0	0
C-M	-11.6453	-18.4708	-73.1636	-103.2797	48	4	0	3653	0	15	13
C-O	-3.371	-30.8639	-37.6959	-71.9309	43	0	0	1876	1	9	11
D-E	0.0	0.0	-20.6972	-20.6972	10	0	0	637	0	0	1
D-M	0.0	0.0	-3.0441	-3.0441	10	0	0	179	0	4	4
E-F	0.0	-11.0447	-162.931	-173.9757	51	1	10	6125	1	8	6
E-G	-2.5172	0.0	-77.7484	-80.2656	67	1	1	4395	0	0	4
G-H	0.0	-9.0528	-155.18	-164.2328	50	0	10	5844	1	8	5
I-J	0.0	-3.3523	-164.175	-167.5274	52	2	10	6218	1	8	5
I-K	-16.8549	0.0	-110.769	-127.6239	71	7	2	5489	0	1	4
I-M	0.0	0.0	-0.0959	-0.0959	4	0	0	25	0	0	0
I-O	-44.7235	30.3523	-142.306	-156.6773	78	8	1	5820	0	8	5
I-P	0.0	0.0	-20.4218	-20.4218	9	0	0	589	0	0	1
J-O	0.0	0.0	-17.4393	-17.4393	9	0	0	523	0	0	1
K-L	-3.8636	-11.1629	-174.648	-189.6745	52	2	10	6467	1	8	5
K-M	-42.4784	25.2976	-130.016	-147.1968	69	7	1	5287	1	8	5
K-N	0.0	0.0	-15.9109	-15.9109	10	0	0	509	0	0	1
K-O	0.0	0.0	-6.5106	-6.5106	21	0	0	618	0	0	0
L-M	0.0	0.0	-20.4836	-20.4836	9	0	0	612	0	0	1
M-N	-2.8208	-12.5487	-176.047	-191.4166	53	1	10	6446	1	8	5
M-O	0.0	0.0	-122.453	-122.453	73	5	1	5976	0	1	5
O-P	-4.1539	-11.8161	-167.501	-183.471	51	2	10	6353	0	8	6

Interface residues

• A-B: ALA10B, ALA44A, ALA56A, ALA89A, ALA90A, ARG67A, ASN32A, ASN35A, ASP51A, ASP52A, ASP86A, ASP93A, ASP94A, GLN18B, GLN38A, GLN39A, GLU12B, GLU46A, GLU5B, GLY102A, GLY103A, GLY104A, GLY98A, ILE37A, LEU14B, LEU47A, LEU48A, LEU54A, LEU55A, LEU7B, LYS15B, LYS6B, LYS9B, MET49A, MET8B, PHE101A, PHE11B, PHE17B, PRO2A, PRO45A, PRO57A, SER13B, SER16B, SER31A, THR33A, THR91A, TRP36A, TRP92A, TRP99A, TYR50A, TYR87A, TYR88A, VAL100A, VAL34A
• A-C: ALA12A, ALA12C, ALA13A, ALA13C, ALA72A, ALA72C, ARG15A, ARG15C, ARG17A, ARG17C, ARG67A, GLN16A, GLN16C, GLN6A, GLN6C, GLY24A, GLY24C, GLY69A, ILE20A, ILE20C, LEU110A, LEU110C, LEU4A, LEU4C, LEU79A, PRO14A, PRO14C, PRO8A, PRO8C, SER11A, SER11C, SER21A, SER21C, SER23A, SER23C, SER25C, SER66A, SER68A, SER71A, SER71C, SER73A, SER73C, SER7A, SER7C, SER9A, SER9C, THR105A, THR105C, THR108A, THR108C, THR19A, THR19C, THR5A, THR5C, THR70A, THR70C, THR75A, THR75C, TRP36A, TRP36C, VAL109C, VAL10A, VAL10C, VAL18A, VAL18C, VAL22A, VAL22C
• A-E: GLN6A, LEU110A, LEU110E, PRO8A, PRO8E, SER111E, SER11A, SER11E, SER7A, SER7E, SER9A, SER9E, THR108A, THR108E, VAL109A, VAL109E, VAL10A, VAL10E
• A-G: ALA44A, ALA44G, ALA85A, ALA85G, ARG43A, ARG43G, ASP86A, ASP86G, GLN38A, GLN38G, GLN39A, GLN39G, GLN6A, GLN6G, GLU46A, GLU46G, GLU82A, GLU84A, GLU84G, GLY102A, GLY102G, GLY103A, GLY103G, GLY104A, GLY104G, GLY42A, GLY42G, ILE37A, ILE37G, LEU110A, LEU110G, LEU40A, LEU40G, LYS106A, LYS106G, PHE101A, PHE101G, PRO2A, PRO2G, PRO41A, PRO41G, PRO45A, PRO45G, PRO8A, PRO8G, SER11A, SER11G, SER7A, SER7G, SER81A, SER81G, SER9A, SER9G, THR105A, THR105G, THR108A, THR108G, THR5G, TYR87A, TYR87G, TYR88A, TYR88G, VAL107A, VAL107G, VAL109A, VAL10A, VAL10G
• A-H: ALA44A, ARG43A, GLN18H, GLY42A, LEU14H, LEU40A, LYS106A, PHE17H, PRO41A, SER16H
• A-O: ALA56O, ALA72A, ARG17A, ARG62A, ARG62O, ARG67A, ASP51A, ASP51O, ASP52A, ASP52O, ASP53A, ASP53O, ASP61A, ASP61O, GLY58O, GLY65A, GLY65O, GLY69A, GLY78A, ILE76A, LEU54A, LEU54O, LEU55A, LEU55O, MET49A, PHE63A, PHE63O, PRO57O, SER60O, SER64A, SER66A, SER66O, SER68A, SER71A, SER73A, SER77A, THR19A, THR33O, THR75A, TYR50A, TYR50O, VAL18A, VAL59O
• A-P: ARG15A, ARG17A, ARG62A, ASP53A, ASP61A, GLU5P, GLY65A, GLY78A, LEU54A, LEU55A, LEU7P, LYS6P, LYS9P, MET49A, MET8P, PHE63A, SER60A, SER64A, SER77A
• B-G: ALA44G, ARG43G, GLN18B, GLY42G, LEU14B, LEU40G, PHE17B, PRO41G
• C-D: ALA10D, ALA44C, ALA56C, ALA89C, ALA90C, ASN32C, ASN35C, ASP51C, ASP52C, ASP86C, ASP94C, GLN18D, GLN38C, GLN39C, GLU12D, GLU46C, GLU5D, GLY102C, GLY103C, GLY104C, GLY98C, ILE37C, LEU14D, LEU47C, LEU48C, LEU54C, LEU55C, LEU7D, LYS15D, LYS6D, LYS9D, MET49C, MET8D, PHE101C, PHE11D, PHE17D, PRO2C, PRO45C, PRO57C, SER13D, SER16D, THR33C, THR91C, TRP36C, TRP92C, TRP99C, TYR50C, TYR87C, TYR88C, VAL100C, VAL34C, VAL59C
• C-E: ALA44C, ALA44E, ALA85C, ALA85E, ARG43C, ARG43E, ASP83C, ASP86C, ASP86E, GLN1E, GLN38C, GLN38E, GLN39C, GLN39E, GLN6C, GLN6E, GLN80C, GLU46C, GLU46E, GLU82C, GLU84C, GLU84E, GLY102C, GLY102E, GLY103C, GLY103E, GLY104C, GLY104E, GLY42C, GLY42E, ILE37C, ILE37E, LEU110C, LEU110E, LEU40C, LEU40E, LYS106C, LYS106E, PHE101C, PHE101E, PRO14C, PRO2C, PRO2E, PRO41C, PRO41E, PRO45C, PRO45E, PRO8C, PRO8E, SER-1E, SER111E, SER11C, SER11E, SER7C, SER7E, SER81C, SER81E, SER9C, SER9E, THR105C, THR105E, THR108C, THR108E, THR5C, TYR87C, TYR87E, TYR88C, TYR88E, VAL107C, VAL107E, VAL109C, VAL109E, VAL10C, VAL10E
• C-F: ALA44C, ARG43C, GLN18F, GLY42C, LEU14F, LEU40C, PHE17F, PRO41C
• C-G: PRO8C, PRO8G
• C-M: ALA56C, ARG15M, ARG17M, ARG62C, ARG62M, ARG67M, ASP51C, ASP52C, ASP53C, ASP53M, ASP61C, ASP61M, GLN16M, GLN80C, GLN80M, GLY58C, GLY65C, GLY65M, GLY78M, ILE76M, LEU48C, LEU54C, LEU54M, LEU55C, LEU55M, LEU74C, LEU74M, LEU79M, MET49C, MET49M, PHE63C, PHE63M, PRO57C, SER60C, SER60M, SER64C, SER64M, SER66M, SER68M, SER73M, SER77C, SER77M, THR19M, THR75C, THR75M, TYR50C, VAL18M, VAL59C
• C-O: ARG15C, ARG17C, ARG17O, ARG62C, ARG62O, ARG67C, ARG67O, ASP52C, ASP52O, ASP53C, ASP53O, ASP61C, ASP61O, GLN16C, GLY30O, GLY65C, GLY65O, GLY69C, GLY69O, GLY78C, ILE76O, LEU55O, MET49O, PHE63C, PHE63O, SER31O, SER60C, SER60O, SER64C, SER64O, SER66C, SER66O, SER68C, SER68O, SER71O, SER73C, SER73O, SER77C, SER77O, THR19C, THR33O, THR75C, THR75O
• D-E: ALA44E, ARG43E, GLN18D, GLY42E, LEU14D, LEU40E, LYS106E, PHE17D, PRO41E, SER16D
• D-M: ARG15M, ARG62M, ASP61M, GLN80M, GLU5D, GLY78M, LEU7D, LYS6D, MET8D, PHE11D
• E-F: ALA10F, ALA44E, ALA56E, ALA89E, ALA90E, ASN32E, ASN35E, ASP51E, ASP86E, ASP93E, ASP94E, GLN18F, GLN38E, GLN39E, GLU12F, GLU46E, GLU5F, GLY102E, GLY103E, GLY104E, GLY98E, ILE37E, LEU14F, LEU47E, LEU48E, LEU54E, LEU55E, LEU7F, LYS15F, LYS6F, LYS9F, MET49E, MET8F, PHE101E, PHE11F, PHE17F, PRO2E, PRO45E, PRO57E, SER13F, SER16F, THR33E, THR91E, TRP36E, TRP92E, TRP99E, TYR50E, TYR87E, TYR88E, VAL100E, VAL34E
• E-G: ALA12E, ALA12G, ALA13E, ALA13G, ALA72E, ALA72G, ARG15E, ARG15G, ARG17E, ARG17G, ARG67E, GLN16E, GLN16G, GLN6E, GLN6G, GLY103G, GLY24G, GLY69E, GLY69G, ILE20E, ILE20G, LEU110E, LEU110G, LEU4G, LEU79E, PRO14E, PRO14G, PRO8E, PRO8G, SER111E, SER11E, SER11G, SER21E, SER21G, SER23E, SER23G, SER25G, SER66E, SER68E, SER68G, SER71E, SER71G, SER73E, SER73G, SER7E, SER7G, SER9E, SER9G, THR105E, THR105G, THR108E, THR108G, THR19E, THR19G, THR5E, THR5G, THR70E, THR70G, THR75G, TRP36G, VAL109E, VAL10E, VAL10G, VAL18E, VAL18G, VAL22E, VAL22G
• G-H: ALA10H, ALA44G, ALA56G, ALA89G, ALA90G, ASN35G, ASP51G, ASP52G, ASP86G, GLN18H, GLN38G, GLN39G, GLU12H, GLU46G, GLU5H, GLY102G, GLY103G, GLY104G, GLY98G, ILE37G, LEU14H, LEU47G, LEU48G, LEU54G, LEU55G, LEU7H, LYS15H, LYS6H, LYS9H, MET49G, MET8H, PHE101G, PHE11H, PHE17H, PRO2G, PRO45G, PRO57G, SER13H, SER16H, THR33G, THR91G, TRP36G, TRP92G, TRP99G, TYR50G, TYR87G, TYR88G, VAL100G, VAL34G, VAL59G
• I-J: ALA10J, ALA44I, ALA56I, ALA89I, ALA90I, ARG67I, ASN32I, ASN35I, ASN97I, ASP51I, ASP52I, ASP86I, GLN18J, GLN38I, GLN39I, GLU12J, GLU46I, GLU5J, GLY102I, GLY103I, GLY104I, GLY98I, ILE37I, LEU14J, LEU47I, LEU48I, LEU54I, LEU55I, LEU7J, LYS15J, LYS6J, LYS9J, MET49I, MET8J, PHE101I, PHE11J, PHE17J, PRO45I, PRO57I, SER13J, SER16J, THR33I, THR91I, TRP36I, TRP92I, TRP99I, TYR50I, TYR87I, TYR88I, VAL100I, VAL34I, VAL59I
• I-K: ALA12I, ALA12K, ALA13I, ALA13K, ALA72I, ALA72K, ARG15I, ARG15K, ARG17I, ARG17K, ARG67K, GLN16I, GLN16K, GLN6I, GLN6K, GLY24I, GLY24K, GLY69K, ILE20I, ILE20K, ILE29I, ILE29K, LEU110I, LEU110K, LEU4I, LEU4K, LEU79I, PRO14I, PRO14K, PRO8I, PRO8K, SER111I, SER11I, SER11K, SER21I, SER21K, SER23I, SER23K, SER25K, SER66K, SER68I, SER68K, SER71I, SER71K, SER73I, SER73K, SER7I, SER7K, SER9I, SER9K, THR105I, THR105K, THR108I, THR108K, THR19I, THR19K, THR5I, THR5K, THR70I, THR70K, THR75I, THR75K, TRP36K, VAL109I, VAL10I, VAL10K, VAL18I, VAL18K, VAL22I, VAL22K, VAL3K
• I-M: PRO8I, PRO8M, SER111I, SER111M
• I-O: ALA12I, ALA13I, ALA44I, ALA44O, ALA85I, ALA85O, ARG15I, ARG43I, ARG43O, ASP86I, ASP86O, GLN1O, GLN38I, GLN38O, GLN39I, GLN39O, GLN6I, GLN6O, GLN80I, GLU46I, GLU46O, GLU82I, GLU84I, GLU84O, GLY102I, GLY102O, GLY103I, GLY103O, GLY104I, GLY104O, GLY42I, GLY42O, ILE37I, ILE37O, LEU110I, LEU110O, LEU40I, LEU40O, LEU79I, LYS106I, LYS106O, PHE101I, PHE101O, PRO14I, PRO2I, PRO2O, PRO41I, PRO41O, PRO45I, PRO45O, PRO8I, PRO8O, SER-1O, SER111I, SER11I, SER11O, SER7I, SER7O, SER81I, SER81O, SER9I, SER9O, THR105I, THR105O, THR108I, THR108O, THR5I, THR5O, TYR87I, TYR87O, TYR88I, TYR88O, VAL107I, VAL107O, VAL109I, VAL109O, VAL10I, VAL10O
• I-P: ALA44I, ARG43I, GLN18P, GLY42I, LEU14P, LEU40I, PHE17P, PRO41I, SER16P
• J-O: ALA44O, ARG43O, GLN18J, GLY42O, LEU14J, LEU40O, PHE17J, PRO41O, SER16J
• K-L: ALA10L, ALA44K, ALA56K, ALA89K, ALA90K, ARG43K, ARG67K, ASN32K, ASN35K, ASP51K, ASP52K, ASP86K, GLN18L, GLN38K, GLN39K, GLU12L, GLU46K, GLU5L, GLY102K, GLY103K, GLY104K, GLY98K, ILE37K, LEU14L, LEU47K, LEU48K, LEU54K, LEU55K, LEU7L, LYS15L, LYS6L, LYS9L, MET49K, MET8L, PHE101K, PHE11L, PHE17L, PRO2K, PRO45K, PRO57K, SER13L, SER16L, THR33K, THR91K, TRP36K, TRP92K, TRP99K, TYR50K, TYR87K, TYR88K, VAL100K, VAL34K
• K-M: ALA44K, ALA44M, ALA85K, ALA85M, ARG43K, ARG43M, ASP86K, ASP86M, GLN38K, GLN38M, GLN39K, GLN39M, GLN6K, GLN6M, GLU46K, GLU46M, GLU84K, GLU84M, GLY102K, GLY102M, GLY103K, GLY103M, GLY104K, GLY104M, GLY42K, GLY42M, ILE37K, ILE37M, LEU110K, LEU110M, LEU40K, LEU40M, LYS106K, LYS106M, PHE101K, PHE101M, PRO2K, PRO2M, PRO41K, PRO41M, PRO45K, PRO45M, PRO8K, PRO8M, SER111M, SER11K, SER11M, SER7K, SER7M, SER81K, SER81M, SER9K, SER9M, THR105K, THR105M, THR108K, THR108M, THR5K, THR5M, TYR87K, TYR87M, TYR88K, TYR88M, VAL107K, VAL107M, VAL109K, VAL109M, VAL10K, VAL10M
• K-N: ALA44K, ARG43K, GLN18N, GLY42K, LEU14N, LEU40K, LYS106K, PHE17N, PRO41K, SER16N
• K-O: GLN1O, GLN6K, GLN6O, LEU110K, LEU110O, PRO8K, PRO8O, SER11K, SER11O, SER23K, SER7K, SER7O, SER9K, SER9O, THR108K, THR108O, THR5K, VAL109K, VAL109O, VAL10K, VAL10O
• L-M: ALA44M, ARG43M, GLN18L, GLY42M, LEU14L, LEU40M, PHE17L, PRO41M, SER16L
• M-N: ALA10N, ALA44M, ALA56M, ALA89M, ALA90M, ARG67M, ASN32M, ASN35M, ASN97M, ASP51M, ASP52M, ASP86M, ASP93M, ASP94M, GLN18N, GLN38M, GLN39M, GLU12N, GLU46M, GLU5N, GLY102M, GLY103M, GLY104M, GLY98M, ILE37M, LEU14N, LEU47M, LEU48M, LEU54M, LEU55M, LEU7N, LYS15N, LYS6N, LYS9N, MET49M, MET8N, PHE101M, PHE11N, PHE17N, PRO45M, PRO57M, SER13N, SER16N, THR33M, THR91M, TRP36M, TRP92M, TRP99M, TYR50M, TYR87M, TYR88M, VAL100M, VAL34M
• M-O: ALA12M, ALA12O, ALA13M, ALA13O, ALA72M, ALA72O, ARG15M, ARG15O, ARG17M, ARG17O, ARG67O, GLN16M, GLN16O, GLN6M, GLN6O, GLY24M, GLY24O, GLY69M, GLY69O, ILE20M, ILE20O, ILE29M, ILE29O, LEU110M, LEU110O, LEU4O, LEU74M, LEU74O, LEU79M, LEU79O, PRO14M, PRO14O, PRO8M, PRO8O, SER111M, SER11M, SER11O, SER21M, SER21O, SER23M, SER23O, SER66M, SER66O, SER68M, SER68O, SER71M, SER71O, SER73M, SER73O, SER7M, SER7O, SER9M, SER9O, THR105M, THR105O, THR108M, THR108O, THR19M, THR19O, THR5M, THR5O, THR70M, THR70O, THR75M, THR75O, TRP36O, VAL109M, VAL10M, VAL10O, VAL18M, VAL18O, VAL22M, VAL22O
• O-P: ALA10P, ALA44O, ALA56O, ALA89O, ALA90O, ASN32O, ASN35O, ASP51O, ASP52O, ASP86O, GLN18P, GLN38O, GLN39O, GLU12P, GLU46O, GLU5P, GLY102O, GLY103O, GLY104O, GLY98O, ILE37O, LEU14P, LEU47O, LEU48O, LEU54O, LEU55O, LEU7P, LYS15P, LYS6P, LYS9P, MET49O, MET8P, PHE101O, PHE11P, PHE17P, PRO2O, PRO45O, PRO57O, SER13P, SER16P, THR33O, THR91O, TRP36O, TRP92O, TRP99O, TYR50O, TYR87O, TYR88O, VAL100O, VAL34O, VAL59O