3HEI

ligand recognition by a-class eph receptors: crystal structures of the epha2 ligand-binding domain and the epha2/ephrin-a1 complex

• Total interactions analyzed: 120
• Total true interactions: 26
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 101
  • Norm. En. per Res.: -3.6184
• Hub Node: E(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-B	-23.2334	-46.4895	-295.74	-365.4629	101	11	5	11235	3	18	18
A-N	0.0	-8.2114	-34.5631	-42.7745	44	2	0	2201	0	14	13
B-N	0.0	-2.2839	-71.9452	-74.2291	46	0	2	2869	0	15	23
C-D	-21.5141	-43.9594	-289.934	-355.4075	102	8	5	11150	4	19	18
C-G	0.0	9.2534	-39.0855	-29.8321	51	3	0	3190	3	20	24
C-H	0.0	0.0	-0.0006	-0.0006	2	0	0	2	0	0	0
D-O	-7.9799	-11.3475	32.4694	13.1419	42	3	0	2036	1	12	11
D-P	0.0	4.3364	-80.4278	-76.0914	47	1	2	2930	0	18	26
E-F	-22.0093	-51.6575	-289.481	-363.1478	105	13	5	11309	4	19	18
E-K	-51.6643	13.243	-152.955	-191.3762	73	5	5	5450	0	16	13
E-L	-4.8145	6.2901	-41.5751	-40.0995	20	0	0	1536	0	10	13
E-M	-13.287	0.0	-44.6128	-57.8998	30	3	0	1753	0	0	0
E-N	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	1	2
F-K	-3.5789	-3.2141	-29.0218	-35.8148	19	1	0	1285	0	9	12
G-H	-24.84	-41.707	-288.317	-354.8641	102	13	4	11272	5	19	19
G-I	-33.3424	15.1983	-141.598	-159.7421	72	4	6	5514	0	16	14
G-J	-5.3049	-0.9105	-42.3163	-48.5317	22	0	0	1513	0	10	13
H-I	-2.2895	-10.6041	-35.5021	-48.3957	19	1	0	1501	0	10	13
I-J	-25.206	-46.3377	-286.24	-357.7837	104	11	5	11283	4	19	19
I-L	0.0	-6.4612	-26.9479	-33.4091	43	6	0	2232	0	13	12
I-P	-4.2292	0.0	-12.2888	-16.518	20	1	1	847	0	9	9
J-L	0.0	1.4345	-73.5731	-72.1386	46	2	2	2796	0	15	23
K-L	-25.4171	-40.2624	-288.154	-353.8335	102	14	5	11439	2	19	18
L-P	0.0	11.2589	-82.7176	-71.4587	58	8	0	4167	0	32	42
M-N	-20.555	-40.616	-285.272	-346.443	103	7	4	11193	3	19	17
O-P	-27.5367	-43.3992	-289.491	-360.4269	102	15	5	11361	3	18	20

Interface residues

• A-B: ALA10A, ALA131A, ALA160A, ALA163A, ALA18B, ALA85A, ARG110B, ARG132A, ARG20B, ARG76A, ARG89B, ARG94B, ASN30A, ASN33A, ASN44A, ASN44B, ASN93B, ASP128A, ASP26A, ASP34A, ASP48B, ASP77A, ASP86B, CYS161A, CYS43A, GLN109B, GLN29A, GLN87B, GLN91B, GLU102B, GLU106B, GLU119B, GLU130A, GLU13A, GLY117B, GLY11A, GLY12A, GLY22A, GLY24A, GLY83A, GLY84A, HIS133A, HIS99B, ILE31A, ILE37A, ILE49B, ILE68B, LEU104B, LEU116B, LEU136A, LEU164A, LEU165A, LEU27A, LEU69B, LEU71B, LYS103B, LYS107B, LYS118B, LYS121B, LYS135A, LYS23A, LYS85B, MET28A, MET32A, MET35A, MET39A, MET46A, PHE108B, PHE111B, PHE114B, PHE129A, PHE73A, PHE81A, PRO113B, PRO36A, PRO82A, SER105B, SER126A, SER127A, SER41A, SER80A, SER84B, THR112B, THR115B, THR124A, THR74A, TRP25A, TRP90B, TYR21A, TYR38A, TYR40A, TYR46B, TYR70B, VAL125A, VAL134A, VAL162A, VAL42A, VAL45A, VAL47B, VAL75A, VAL88B
• A-N: ALA8A, ALA9A, ARG168A, ASN33A, ASP34A, ASP6A, ASP86N, CYS80N, GLN135N, GLN78N, GLN81N, GLN83N, GLN87N, GLN91N, GLU137N, GLU13A, GLU1A, GLU70A, GLU75N, GLU76N, GLY11A, HIS136N, ILE129N, ILE133N, ILE37A, ILE68N, LEU136A, LEU165A, LEU79N, LYS131N, LYS72A, LYS85N, MET32A, MET35A, PRO132N, PRO36A, PRO82N, SER130N, SER166A, SER84N, TYR38A, TYR70N, VAL3A, VAL88N
• B-N: ALA60N, ALA62B, ALA62N, ALA63B, ALA63N, ALA97B, ARG94B, ASN93B, ASN93N, ASP138N, ASP61B, ASP61N, ASP86B, CYS92B, GLN135B, GLN135N, GLN66B, GLN66N, GLN91B, GLN91N, GLU102B, GLU137N, GLU65B, HIS134B, HIS134N, HIS136B, HIS136N, HIS57N, ILE133B, ILE133N, ILE68B, ILE68N, LYS131B, LYS85B, LYS85N, MET64B, MET64N, PRO132B, PRO132N, PRO95B, TRP90B, TYR67B, TYR70B, TYR70N, VAL59N, VAL88B
• C-D: ALA131C, ALA160C, ALA163C, ALA85C, ALA97D, ARG110D, ARG132C, ARG20D, ARG76C, ARG89D, ARG94D, ASN30C, ASN33C, ASN44C, ASN44D, ASN93D, ASP128C, ASP26C, ASP34C, ASP48D, ASP77C, ASP86D, CYS161C, CYS43C, GLN109D, GLN29C, GLN87D, GLN91D, GLU102D, GLU106D, GLU119D, GLU130C, GLU13C, GLY117D, GLY11C, GLY12C, GLY22C, GLY24C, GLY83C, GLY84C, HIS133C, HIS99D, ILE31C, ILE37C, ILE49D, ILE68D, LEU104D, LEU116D, LEU136C, LEU164C, LEU165C, LEU27C, LEU69D, LEU71D, LYS103D, LYS107D, LYS118D, LYS121D, LYS135C, LYS23C, LYS85D, MET28C, MET32C, MET35C, MET39C, MET46C, PHE108D, PHE111D, PHE114D, PHE120D, PHE129C, PHE73C, PHE81C, PRO113D, PRO36C, PRO82C, SER105D, SER126C, SER127C, SER41C, SER47C, SER80C, SER84D, THR112D, THR115D, THR124C, THR74C, TRP25C, TRP90D, TYR21C, TYR38C, TYR40C, TYR46D, TYR70D, VAL125C, VAL134C, VAL162C, VAL42C, VAL45C, VAL47D, VAL75C, VAL88D
• C-G: ALA10C, ALA8C, ALA8G, ALA9C, ALA9G, ARG168C, ARG168G, ASN33C, ASN33G, ASP6C, ASP6G, CYS174C, CYS174G, GLU1C, GLU1G, GLU63C, GLU63G, GLU65C, GLU70C, GLU70G, GLY11C, ILE37C, ILE37G, LEU136C, LEU136G, LEU165C, LEU165G, LYS172C, LYS172G, LYS173C, LYS173G, LYS72C, LYS72G, MET32C, MET32G, MET35C, MET35G, SER166C, SER166G, TYR170C, TYR170G, TYR171C, TYR171G, VAL134C, VAL134G, VAL138C, VAL138G, VAL2C, VAL2G, VAL3C, VAL3G
• C-H: CYS174C, PHE114H
• D-O: ALA8O, ALA9O, ARG168O, ASN33O, ASP34O, ASP6O, ASP86D, CYS80D, GLN135D, GLN78D, GLN81D, GLN83D, GLN87D, GLN91D, GLU137D, GLU13O, GLU1O, GLU70O, GLU75D, GLY11O, HIS136D, ILE129D, ILE133D, ILE37O, ILE68D, LEU136O, LEU79D, LYS131D, LYS72O, LYS85D, MET32O, MET35O, PRO132D, PRO36O, PRO82D, SER130D, SER166O, SER84D, TYR38O, TYR70D, VAL3O, VAL88D
• D-P: ALA60D, ALA60P, ALA62D, ALA62P, ALA63D, ALA63P, ALA97P, ARG94P, ASN93D, ASN93P, ASP138D, ASP61D, ASP61P, ASP86P, CYS92P, GLN135D, GLN135P, GLN66D, GLN66P, GLN91D, GLN91P, GLU102P, GLU137D, GLU65P, HIS134D, HIS134P, HIS136D, HIS136P, HIS57D, ILE133D, ILE133P, ILE68D, ILE68P, LYS131P, LYS85D, LYS85P, MET64D, MET64P, PRO132D, PRO132P, PRO95P, TRP90P, TYR67P, TYR70D, TYR70P, VAL59D, VAL88P
• E-F: ALA10E, ALA131E, ALA160E, ALA163E, ALA85E, ALA97F, ARG110F, ARG132E, ARG20F, ARG76E, ARG89F, ARG94F, ASN30E, ASN33E, ASN44E, ASN44F, ASN93F, ASP128E, ASP19F, ASP26E, ASP34E, ASP48F, ASP77E, ASP86F, CYS161E, CYS43E, GLN109F, GLN29E, GLN87F, GLN91F, GLU102F, GLU106F, GLU119F, GLU130E, GLU13E, GLY117F, GLY11E, GLY12E, GLY22E, GLY24E, GLY83E, GLY84E, HIS133E, HIS99F, ILE31E, ILE37E, ILE49F, ILE68F, LEU104F, LEU116F, LEU136E, LEU164E, LEU165E, LEU27E, LEU69F, LEU71F, LYS103F, LYS107F, LYS118F, LYS121F, LYS135E, LYS23E, LYS85F, LYS98F, MET28E, MET32E, MET35E, MET39E, MET46E, PHE108F, PHE111F, PHE114F, PHE120F, PHE129E, PHE73E, PHE81E, PRO113F, PRO36E, PRO82E, SER105F, SER126E, SER127E, SER41E, SER80E, SER84F, THR112F, THR115F, THR124E, THR18E, THR74E, TRP25E, TRP90F, TYR21E, TYR38E, TYR40E, TYR46F, TYR70F, VAL125E, VAL134E, VAL162E, VAL42E, VAL45E, VAL47F, VAL75E, VAL88F
• E-K: ALA10E, ALA10K, ALA9E, ALA9K, ARG55E, ARG55K, ASN106E, ASN106K, ASN57E, ASN57K, ASP102E, ASP102K, ASP6E, ASP6K, GLN108E, GLU13E, GLU13K, GLY104E, GLY104K, GLY11E, GLY11K, GLY12E, GLY12K, GLY15E, GLY15K, GLY22E, GLY22K, GLY62E, GLY62K, LEU101E, LEU101K, LEU111E, LEU111K, LEU14E, LEU14K, LEU17E, LEU17K, LEU27E, LEU27K, LEU4E, LEU4K, LEU5E, LEU5K, LYS149E, LYS149K, PHE107E, PHE107K, PHE7E, PHE7K, SER99E, THR105E, THR105K, THR18E, THR18K, THR56E, THR56K, TRP16E, TRP16K, TRP58E, TRP58K, TYR103E, TYR103K, TYR152E, TYR152K, TYR21E, TYR21K, TYR40E, TYR40K, TYR60E, TYR60K, VAL3K, VAL59E, VAL59K
• E-L: ALA97L, ARG110E, ARG94L, ASN106E, ASP56L, GLN108E, GLU55L, GLY100L, HIS53L, HIS99L, LEU111E, LYS103L, LYS109E, LYS98L, PHE107E, PHE112E, PRO101L, SER96L, TYR103E, TYR54L
• E-M: ALA85E, ALA85M, ARG76E, ASN79E, ASN79M, ASP49M, ASP77E, CYS78E, CYS78M, CYS88M, GLY48M, GLY83E, GLY83M, GLY84E, GLY84M, MET46E, MET46M, PHE81E, PHE81M, PRO82E, PRO82M, SER126E, SER127E, SER47M, SER80E, SER86E, SER86M, SER87M, VAL125E, VAL45M
• E-N: ASN79E, PHE111N
• F-K: ALA97F, ARG110K, ARG148K, ASN106K, ASP56F, GLN108K, GLU55F, GLY100F, HIS53F, HIS99F, ILE50F, LEU111K, LYS103F, LYS109K, LYS98F, PHE107K, PRO101F, TYR103K, TYR54F
• G-H: ALA131G, ALA160G, ALA163G, ALA18H, ALA85G, ALA97H, ARG110H, ARG132G, ARG20H, ARG76G, ARG89H, ARG94H, ASN30G, ASN33G, ASN44G, ASN44H, ASN93H, ASP128G, ASP26G, ASP34G, ASP48H, ASP77G, ASP86H, CYS161G, CYS43G, GLN109H, GLN29G, GLN87H, GLN91H, GLU102H, GLU106H, GLU119H, GLU130G, GLU13G, GLY117H, GLY11G, GLY12G, GLY22G, GLY24G, GLY83G, GLY84G, HIS133G, HIS99H, ILE31G, ILE37G, ILE49H, ILE68H, LEU104H, LEU116H, LEU136G, LEU164G, LEU165G, LEU27G, LEU69H, LEU71H, LYS103H, LYS107H, LYS118H, LYS121H, LYS135G, LYS23G, LYS85H, LYS98H, MET28G, MET32G, MET35G, MET39G, MET46G, PHE108H, PHE111H, PHE114H, PHE120H, PHE129G, PHE73G, PHE81G, PRO113H, PRO36G, PRO82G, SER105H, SER126G, SER127G, SER41G, SER80G, THR112H, THR115H, THR124G, THR74G, TRP25G, TRP90H, TYR21G, TYR38G, TYR40G, TYR46H, TYR70H, VAL125G, VAL134G, VAL162G, VAL42G, VAL45G, VAL47H, VAL75G, VAL88H
• G-I: ALA10G, ALA10I, ALA9G, ALA9I, ARG55G, ARG55I, ARG61G, ARG61I, ASN106G, ASN106I, ASN57G, ASN57I, ASP102G, ASP102I, ASP6G, ASP6I, GLN108G, GLN108I, GLU13G, GLU13I, GLY104G, GLY104I, GLY11G, GLY11I, GLY12G, GLY12I, GLY15G, GLY15I, GLY22I, GLY62G, GLY62I, LEU101G, LEU101I, LEU111G, LEU14G, LEU14I, LEU17G, LEU17I, LEU27G, LEU27I, LEU4G, LEU4I, LEU5G, LEU5I, LYS149G, LYS149I, PHE107G, PHE7I, THR105G, THR105I, THR18G, THR18I, THR56G, THR56I, TRP16G, TRP16I, TRP58G, TRP58I, TYR103G, TYR103I, TYR152G, TYR152I, TYR21G, TYR21I, TYR40G, TYR40I, TYR60G, TYR60I, VAL3G, VAL3I, VAL59G, VAL59I
• G-J: ALA97J, ARG110G, ARG148G, ARG94J, ASN106G, ASP56J, GLN108G, GLU55J, GLY100J, HIS53J, HIS99J, ILE50J, LEU111G, LYS103J, LYS109G, LYS98J, PHE107G, PHE112G, PRO101J, SER96J, TYR103G, TYR54J
• H-I: ALA97H, ARG110I, ARG148I, ASN106I, ASP56H, GLN108I, GLU55H, GLY100H, HIS53H, HIS99H, LEU111I, LYS103H, LYS109I, LYS98H, PHE107I, PRO101H, SER96H, TYR103I, TYR54H
• I-J: ALA10I, ALA131I, ALA160I, ALA163I, ALA18J, ALA85I, ARG110J, ARG132I, ARG20J, ARG76I, ARG89J, ARG94J, ASN30I, ASN33I, ASN44I, ASN44J, ASN93J, ASP128I, ASP26I, ASP34I, ASP48J, ASP77I, ASP86J, CYS161I, CYS43I, GLN109J, GLN29I, GLN87J, GLN91J, GLU102J, GLU106J, GLU119J, GLU130I, GLU13I, GLY117J, GLY11I, GLY12I, GLY22I, GLY24I, GLY83I, GLY84I, HIS133I, HIS99J, ILE31I, ILE37I, ILE49J, ILE68J, LEU104J, LEU116J, LEU136I, LEU164I, LEU165I, LEU27I, LEU69J, LEU71J, LYS103J, LYS107J, LYS118J, LYS121J, LYS135I, LYS23I, LYS85J, LYS98J, MET28I, MET32I, MET35I, MET39I, MET46I, PHE108J, PHE111J, PHE114J, PHE120J, PHE129I, PHE73I, PHE81I, PRO113J, PRO36I, PRO82I, SER105J, SER126I, SER127I, SER41I, SER80I, SER84J, THR112J, THR115J, THR124I, THR18I, THR74I, TRP25I, TRP90J, TYR21I, TYR38I, TYR40I, TYR46J, TYR70J, VAL125I, VAL134I, VAL162I, VAL42I, VAL45I, VAL47J, VAL75I, VAL88J
• I-L: ALA8I, ALA9I, ARG168I, ASN33I, ASP34I, ASP6I, ASP86L, CYS80L, GLN135L, GLN78L, GLN81L, GLN83L, GLN87L, GLN91L, GLU137L, GLU13I, GLU1I, GLU70I, GLU75L, GLY11I, HIS136L, ILE129L, ILE133L, ILE37I, ILE68L, LEU136I, LEU79L, LYS131L, LYS72I, LYS85L, MET32I, MET35I, PRO132L, PRO36I, PRO82L, SER130L, SER166I, SER84L, TYR38I, TYR70L, VAL138I, VAL3I, VAL88L
• I-P: ARG139P, ARG142P, ASP138P, CYS140P, CYS174I, CYS80P, GLN78P, GLN81P, GLU137P, GLU1I, GLU35P, GLU63I, GLU75P, GLU76P, LEU79P, LYS131P, LYS173I, TYR171I, VAL2I, VAL3I
• J-L: ALA60L, ALA62J, ALA62L, ALA63J, ALA63L, ALA97J, ARG94J, ASN93J, ASN93L, ASP138L, ASP61J, ASP61L, ASP86J, CYS92J, GLN135J, GLN135L, GLN66J, GLN66L, GLN91J, GLN91L, GLU102J, GLU137L, GLU65J, HIS134J, HIS134L, HIS136J, HIS136L, HIS99J, ILE133J, ILE133L, ILE68J, ILE68L, LYS131J, LYS85J, LYS85L, MET64J, MET64L, PRO132J, PRO132L, PRO95J, PRO95L, TRP90J, TYR67J, TYR70J, VAL59L, VAL88J
• K-L: ALA131K, ALA160K, ALA163K, ALA18L, ALA85K, ARG110L, ARG132K, ARG20L, ARG76K, ARG89L, ARG94L, ASN30K, ASN33K, ASN44K, ASN44L, ASN93L, ASP128K, ASP26K, ASP34K, ASP48L, ASP77K, ASP86L, CYS161K, CYS43K, GLN109L, GLN29K, GLN87L, GLN91L, GLU102L, GLU106L, GLU119L, GLU130K, GLU13K, GLY117L, GLY11K, GLY12K, GLY22K, GLY24K, GLY83K, GLY84K, HIS133K, HIS99L, ILE31K, ILE37K, ILE49L, ILE68L, LEU104L, LEU116L, LEU136K, LEU164K, LEU165K, LEU27K, LEU43L, LEU69L, LEU71L, LYS103L, LYS107L, LYS118L, LYS121L, LYS135K, LYS23K, LYS85L, MET28K, MET32K, MET35K, MET39K, MET46K, PHE108L, PHE111L, PHE114L, PHE120L, PHE129K, PHE73K, PHE81K, PRO113L, PRO36K, PRO82K, SER105L, SER126K, SER127K, SER41K, SER47K, SER80K, THR112L, THR115L, THR124K, THR74K, TRP25K, TRP90L, TYR21K, TYR38K, TYR40K, TYR46L, TYR70L, VAL125K, VAL134K, VAL162K, VAL42K, VAL45K, VAL47L, VAL75K, VAL88L
• L-P: ARG110P, ARG142L, ARG142P, ARG20L, ARG33L, ASN29L, ASN34L, ASP19L, ASP36L, ASP36P, ASP45L, GLN42L, GLN42P, GLN78L, GLN78P, GLU122P, GLU35L, GLU73P, GLU75P, GLY123P, HIS124P, HIS21L, HIS40L, HIS40P, HIS74L, HIS74P, ILE149P, ILE39L, ILE39P, LYS118P, LYS121P, LYS144L, LYS144P, LYS148L, LYS148P, LYS31L, PHE24L, PHE32L, PRO30L, SER125L, SER125P, THR146L, THR146P, THR22L, THR38L, THR38P, TYR126P, TYR127L, TYR127P, TYR37L, TYR77L, TYR77P, VAL145L, VAL145P, VAL147P, VAL23L, VAL41L, VAL41P
• M-N: ALA131M, ALA160M, ALA163M, ALA18N, ALA85M, ALA97N, ARG110N, ARG132M, ARG20N, ARG76M, ARG89N, ARG94N, ASN30M, ASN33M, ASN44M, ASN44N, ASN93N, ASP128M, ASP26M, ASP34M, ASP48N, ASP77M, ASP86N, CYS161M, CYS43M, GLN109N, GLN29M, GLN87N, GLN91N, GLU102N, GLU106N, GLU119N, GLU130M, GLU13M, GLY117N, GLY11M, GLY12M, GLY22M, GLY24M, GLY83M, GLY84M, HIS133M, HIS99N, ILE31M, ILE37M, ILE49N, ILE68N, LEU104N, LEU116N, LEU136M, LEU164M, LEU165M, LEU27M, LEU43N, LEU69N, LYS103N, LYS107N, LYS118N, LYS121N, LYS135M, LYS23M, LYS85N, MET28M, MET32M, MET35M, MET39M, MET46M, PHE108N, PHE111N, PHE114N, PHE120N, PHE129M, PHE73M, PHE81M, PRO113N, PRO36M, PRO82M, SER105N, SER126M, SER127M, SER41M, SER47M, SER80M, SER84N, THR112N, THR115N, THR124M, THR74M, TRP25M, TRP90N, TYR21M, TYR38M, TYR40M, TYR46N, TYR70N, VAL125M, VAL134M, VAL162M, VAL42M, VAL45M, VAL47N, VAL75M, VAL88N
• O-P: ALA131O, ALA160O, ALA163O, ALA18P, ALA85O, ALA97P, ARG110P, ARG132O, ARG20P, ARG76O, ARG89P, ARG94P, ASN30O, ASN33O, ASN44O, ASN44P, ASN93P, ASP128O, ASP26O, ASP34O, ASP48P, ASP77O, ASP86P, CYS161O, CYS43O, GLN109P, GLN29O, GLN87P, GLN91P, GLU102P, GLU106P, GLU119P, GLU130O, GLU13O, GLY117P, GLY11O, GLY12O, GLY22O, GLY24O, GLY83O, GLY84O, HIS133O, HIS99P, ILE31O, ILE37O, ILE49P, ILE68P, LEU104P, LEU116P, LEU136O, LEU164O, LEU165O, LEU27O, LEU69P, LEU71P, LYS103P, LYS107P, LYS118P, LYS121P, LYS135O, LYS23O, LYS85P, MET28O, MET32O, MET35O, MET39O, MET46O, PHE108P, PHE111P, PHE114P, PHE120P, PHE129O, PHE73O, PHE81O, PRO113P, PRO36O, PRO82O, SER105P, SER126O, SER127O, SER41O, SER47O, SER80O, SER84P, THR112P, THR115P, THR124O, THR74O, TRP25O, TRP90P, TYR38O, TYR40O, TYR46P, TYR70P, VAL125O, VAL134O, VAL162O, VAL42O, VAL45O, VAL47P, VAL75O, VAL88P