3SDM

structure of oligomeric kinase/rnase ire1 in complex with an oligonucleotide

• Total interactions analyzed: 21
• Total true interactions: 11
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 204
  • Norm. En. per Res.: -3.1144
• 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	-89.7267	-184.7742	-319.843	-594.3439	201	23	4	15399	12	90	83
A-D	0.0	-35.5106	-30.6461	-66.1567	49	0	0	1996	3	27	15
A-F	0.0	-36.2818	-30.256	-66.5378	50	0	0	1961	3	27	15
A-G	-40.2689	-114.2166	-104.214	-258.6996	88	6	0	5953	4	57	36
B-C	-2.1834	-39.2159	-33.6304	-75.0296	51	0	0	2064	4	27	14
B-D	0.0	-116.8288	-102.493	-219.3218	89	3	0	5964	4	60	37
B-G	-2.592	-43.1189	-31.5922	-77.3032	50	1	0	2099	4	29	15
C-D	-108.1579	-186.1635	-341.02	-635.3414	204	25	4	15945	14	96	85
C-E	-32.0062	-112.9437	-94.3781	-239.3279	88	6	0	5675	2	59	36
D-E	-3.5627	-39.9306	-35.1266	-78.6198	51	2	0	2076	4	28	13
F-G	-105.6964	-189.717	-341.622	-637.0354	205	35	4	16167	13	97	84

Interface residues

• A-B: ALA1070A, ALA1070B, ALA744A, ALA744B, ALA782A, ALA782B, ALA786A, ALA786B, ALA813A, ALA813B, ALA971A, ALA971B, ARG1053A, ARG1053B, ARG1056A, ARG1056B, ARG1110A, ARG1110B, ARG697A, ARG697B, ARG730A, ARG730B, ARG779A, ARG779B, ARG810A, ARG810B, ARG823A, ARG823B, ARG976A, ARG976B, ARG996A, ARG996B, ASN672A, ASN672B, ASN727A, ASN727B, ASP1064A, ASP1064B, ASP1078A, ASP1078B, ASP1106A, ASP1106B, ASP723A, ASP723B, ASP724A, ASP724B, ASP814A, ASP814B, ASP995A, ASP995B, CYS733A, CYS733B, GLN1107A, GLN1107B, GLN695A, GLN695B, GLN780A, GLN780B, GLN815A, GLN815B, GLN816A, GLN816B, GLU1000A, GLU1000B, GLU1071A, GLU1071B, GLU1111A, GLU1111B, GLU721A, GLU721B, GLU735A, GLU735B, GLU746A, GLU746B, GLU988A, GLU988B, GLU998A, GLU998B, GLY1074A, GLY1074B, GLY696A, GLY696B, GLY784A, GLY784B, GLY818A, GLY818B, HIS1060A, HIS1060B, HIS1061A, HIS1061B, HIS725A, HIS725B, HIS787A, HIS787B, HIS789A, HIS789B, ILE1108A, ILE1108B, ILE716A, ILE716B, ILE729A, ILE729B, ILE743A, ILE743B, ILE999A, ILE999B, LEU1109A, LEU1109B, LEU673A, LEU673B, LEU719A, LEU719B, LEU741A, LEU741B, LEU745A, LEU745B, LEU788A, LEU788B, LEU791A, LEU791B, LEU825A, LEU825B, LEU975A, LEU975B, LEU987A, LEU987B, LEU991A, LEU991B, LEU997A, LEU997B, LYS717A, LYS717B, LYS792A, LYS792B, LYS834A, LYS834B, LYS985A, LYS985B, LYS992A, LYS992B, MET1063A, MET1063B, MET1073A, MET972A, MET972B, PHE1062A, PHE1062B, PHE1080A, PHE1080B, PHE1112A, PHE1112B, PHE694A, PHE694B, PHE811A, PHE811B, PRO1075A, PRO1075B, PRO1077A, PRO1077B, PRO698A, PRO698B, PRO726A, PRO726B, PRO982A, PRO982B, SER1115A, SER1115B, SER722A, SER722B, SER734A, SER734B, SER783A, SER783B, SER790A, SER790B, SER809A, SER809B, SER984A, SER984B, THR720A, THR720B, THR736A, THR736B, THR812A, THR812B, THR817A, THR817B, TYR1059A, TYR1059B, TYR731A, TYR731B, TYR732A, TYR732B, TYR742A, TYR742B, VAL1076A, VAL1076B, VAL728A, VAL728B, VAL785A, VAL785B
• A-D: ALA971A, ARG1110A, ARG810D, ARG843A, ARG896A, ARG899A, ARG968A, ARG976A, ASN749D, ASN760D, ASN765D, ASP1105A, ASP763D, GLN1107A, GLN691D, GLN769D, GLN839A, GLU677D, GLU764D, GLY838A, HIS789A, HIS945D, ILE679D, LEU680D, LEU747D, LEU766D, LEU768D, LEU835A, LEU966A, LYS678D, LYS759D, LYS792A, LYS916D, LYS942D, LYS973A, MET972A, PRO698D, PRO969A, SER1115A, SER676D, SER762D, SER790A, SER808D, SER809D, SER837A, THR898A, THR970A, TYR1114A, VAL761D
• A-F: ALA971F, ARG1110F, ARG810A, ARG843F, ARG896F, ARG899F, ARG968F, ARG976F, ASN749A, ASN760A, ASN765A, ASP1105F, ASP763A, GLN1107F, GLN691A, GLN769A, GLN839F, GLU677A, GLU764A, GLY838F, HIS789F, HIS945A, ILE679A, LEU680A, LEU747A, LEU766A, LEU768A, LEU835F, LEU966F, LYS678A, LYS759A, LYS792F, LYS916A, LYS942A, LYS973F, MET972F, PRO698A, PRO969F, SER1115F, SER676A, SER762A, SER790F, SER808A, SER809A, SER837F, THR898F, THR970F, TYR1114F, VAL761A, VAL974F
• A-G: ALA1070A, ALA1070G, ALA813A, ALA813G, ALA819A, ALA819G, ARG1087A, ARG1087G, ARG947A, ARG947G, ASP1024A, ASP1024G, ASP1030A, ASP1030G, ASP1035A, ASP1035G, ASP1068A, ASP1068G, ASP1082A, ASP1082G, ASP763A, ASP946A, ASP946G, GLN769A, GLN769G, GLN815A, GLN815G, GLU1067A, GLU1067G, GLU1071A, GLU1071G, GLU771A, GLU771G, GLY1074A, GLY1074G, GLY1079A, GLY1079G, HIS945A, HIS945G, ILE1069A, ILE1069G, ILE950A, ILE950G, LEU1072A, LEU1072G, LEU766A, LEU766G, LEU944A, LEU949A, LEU949G, LYS1028A, LYS1028G, LYS1031A, LYS1031G, LYS1086A, LYS1086G, LYS767A, LYS767G, LYS770A, LYS770G, MET1073A, MET1073G, PHE1029A, PHE1029G, PHE1033A, PHE1033G, PHE1088A, PHE1088G, PRO1066A, PRO1066G, PRO1075A, PRO1075G, PRO1089A, PRO1089G, SER1022A, SER1022G, SER948A, SER948G, THR1026A, THR1026G, THR1032A, THR1032G, THR1085A, THR1085G, TYR1083A, TYR1083G, VAL1027A, VAL1027G
• B-C: ALA971C, ARG1110C, ARG810B, ARG843C, ARG896C, ARG899C, ARG968C, ARG976C, ASN749B, ASN760B, ASN765B, ASP1105C, ASP763B, ASP836C, GLN1107C, GLN691B, GLN769B, GLN839C, GLU677B, GLU764B, GLY838C, HIS789C, HIS945B, ILE679B, LEU680B, LEU747B, LEU766B, LEU835C, LEU966C, LYS678B, LYS759B, LYS792C, LYS916B, LYS942B, LYS973C, MET972C, PHE842C, PRO698B, PRO969C, SER1115C, SER676B, SER762B, SER790C, SER808B, SER809B, SER837C, THR807B, THR898C, THR970C, TYR1114C, VAL761B
• B-D: ALA1070B, ALA1070D, ALA813B, ALA813D, ALA819B, ALA819D, ARG1087B, ARG1087D, ARG947B, ARG947D, ASP1024B, ASP1024D, ASP1030B, ASP1030D, ASP1035B, ASP1035D, ASP1068B, ASP1068D, ASP1082B, ASP1082D, ASP763B, ASP763D, ASP946B, ASP946D, GLN769B, GLN769D, GLN815B, GLN815D, GLU1067B, GLU1067D, GLU1071B, GLU1071D, GLU771B, GLU771D, GLY1074B, GLY1074D, GLY1079B, GLY1079D, HIS945B, HIS945D, ILE1069B, ILE1069D, ILE950B, ILE950D, LEU1072B, LEU1072D, LEU766B, LEU766D, LEU949B, LEU949D, LYS1028B, LYS1028D, LYS1031B, LYS1031D, LYS1086B, LYS1086D, LYS767B, LYS767D, LYS770B, LYS770D, MET1034B, MET1034D, MET1073B, MET1073D, PHE1029B, PHE1029D, PHE1033B, PHE1033D, PHE1088B, PHE1088D, PRO1066B, PRO1066D, PRO1075B, PRO1075D, PRO1089B, PRO1089D, SER1022B, SER948B, SER948D, THR1026B, THR1026D, THR1032B, THR1032D, THR1085B, THR1085D, TYR1083B, TYR1083D, VAL1027B, VAL1027D
• B-G: ALA971B, ARG1110B, ARG810G, ARG843B, ARG896B, ARG899B, ARG968B, ARG976B, ASN749G, ASN760G, ASN765G, ASP1105B, ASP763G, GLN1107B, GLN691G, GLN769G, GLN839B, GLU677G, GLU764G, GLY838B, HIS789B, HIS945G, ILE679G, LEU680G, LEU747G, LEU766G, LEU768G, LEU835B, LEU966B, LYS678G, LYS759G, LYS792B, LYS916G, LYS942G, LYS967B, LYS973B, MET972B, PRO698G, PRO969B, SER1115B, SER676G, SER762G, SER790B, SER808G, SER809G, SER837B, THR898B, THR970B, TYR1114B, VAL761G
• C-D: ALA1070C, ALA1070D, ALA744C, ALA744D, ALA782C, ALA782D, ALA786C, ALA786D, ALA813C, ALA813D, ALA971C, ALA971D, ARG1053C, ARG1053D, ARG1056C, ARG1056D, ARG1110C, ARG1110D, ARG697C, ARG697D, ARG730C, ARG730D, ARG779C, ARG779D, ARG810C, ARG810D, ARG823C, ARG823D, ARG976C, ARG976D, ARG996C, ARG996D, ASN672C, ASN672D, ASN727C, ASN727D, ASP1064C, ASP1064D, ASP1078C, ASP1078D, ASP1106C, ASP1106D, ASP723C, ASP723D, ASP724C, ASP724D, ASP814C, ASP814D, ASP995C, ASP995D, CYS733C, CYS733D, GLN1107C, GLN1107D, GLN695C, GLN695D, GLN780C, GLN780D, GLN815C, GLN815D, GLN816C, GLN816D, GLU1000C, GLU1000D, GLU1071C, GLU1071D, GLU1111C, GLU1111D, GLU721C, GLU721D, GLU735C, GLU735D, GLU746C, GLU746D, GLU988C, GLU988D, GLU998C, GLU998D, GLY1074C, GLY1074D, GLY1079C, GLY1079D, GLY696C, GLY696D, GLY784C, GLY784D, GLY818C, GLY818D, HIS1060C, HIS1060D, HIS1061C, HIS1061D, HIS725C, HIS725D, HIS787C, HIS787D, HIS789C, HIS789D, ILE1108C, ILE1108D, ILE716C, ILE716D, ILE729C, ILE729D, ILE743C, ILE743D, ILE999C, ILE999D, LEU1109C, LEU1109D, LEU673C, LEU673D, LEU719C, LEU719D, LEU741C, LEU741D, LEU745C, LEU745D, LEU788C, LEU788D, LEU791C, LEU791D, LEU825C, LEU825D, LEU975C, LEU975D, LEU987C, LEU987D, LEU991C, LEU991D, LEU997C, LEU997D, LYS717C, LYS717D, LYS792C, LYS792D, LYS834C, LYS834D, LYS985C, LYS985D, LYS992C, LYS992D, MET1063C, MET1063D, MET1073C, MET1073D, MET972C, MET972D, PHE1062C, PHE1062D, PHE1080C, PHE1080D, PHE1112C, PHE1112D, PHE694C, PHE694D, PHE811C, PHE811D, PRO1075C, PRO1075D, PRO1077C, PRO1077D, PRO698C, PRO698D, PRO726C, PRO726D, PRO982C, PRO982D, SER1115C, SER1115D, SER722C, SER722D, SER734C, SER734D, SER783C, SER783D, SER790C, SER790D, SER809C, SER809D, SER984C, SER984D, THR720C, THR720D, THR736C, THR736D, THR812C, THR812D, THR817C, THR817D, TYR1059C, TYR1059D, TYR731C, TYR731D, TYR732C, TYR732D, TYR742C, TYR742D, VAL1076C, VAL1076D, VAL728C, VAL728D, VAL785C, VAL785D
• C-E: ALA1070C, ALA1070E, ALA813C, ALA813E, ALA819C, ALA819E, ARG1087C, ARG1087E, ARG947C, ARG947E, ASP1024C, ASP1024E, ASP1030C, ASP1030E, ASP1035C, ASP1035E, ASP1068C, ASP1068E, ASP763C, ASP763E, ASP946C, ASP946E, GLN769C, GLN769E, GLN815C, GLN815E, GLU1067C, GLU1067E, GLU1071C, GLU1071E, GLU771C, GLU771E, GLY1074C, GLY1074E, GLY1079C, GLY1079E, HIS945C, HIS945E, ILE1069C, ILE1069E, ILE950C, ILE950E, LEU1072C, LEU1072E, LEU766C, LEU766E, LEU944C, LEU949C, LEU949E, LYS1028C, LYS1028E, LYS1031C, LYS1031E, LYS1086C, LYS1086E, LYS767C, LYS767E, LYS770C, LYS770E, MET1034C, MET1034E, MET1073C, MET1073E, PHE1029C, PHE1029E, PHE1033C, PHE1033E, PHE1088C, PHE1088E, PRO1066E, PRO1075C, PRO1075E, PRO1089C, PRO1089E, SER762C, SER762E, SER948C, SER948E, THR1026C, THR1026E, THR1032C, THR1032E, THR1085C, THR1085E, TYR1083C, TYR1083E, VAL1027C, VAL1027E
• D-E: ALA971D, ARG1110D, ARG810E, ARG843D, ARG896D, ARG899D, ARG968D, ARG976D, ASN749E, ASN760E, ASN765E, ASP1105D, ASP763E, GLN1107D, GLN691E, GLN769E, GLN839D, GLU677E, GLU764E, GLY838D, HIS789D, HIS945E, ILE679E, LEU680E, LEU747E, LEU766E, LEU791D, LEU835D, LEU966D, LYS678E, LYS759E, LYS792D, LYS916E, LYS942E, LYS973D, MET972D, PHE842D, PRO698E, PRO969D, SER1115D, SER676E, SER762E, SER790D, SER808E, SER809E, SER837D, THR807E, THR898D, THR970D, TYR1114D, VAL761E
• F-G: ALA1070F, ALA1070G, ALA744F, ALA744G, ALA782F, ALA782G, ALA786F, ALA786G, ALA813F, ALA813G, ALA971F, ALA971G, ARG1053F, ARG1053G, ARG1056F, ARG1056G, ARG1110F, ARG1110G, ARG697F, ARG697G, ARG730F, ARG730G, ARG779F, ARG779G, ARG810F, ARG810G, ARG823F, ARG823G, ARG976F, ARG976G, ARG996F, ARG996G, ASN672F, ASN672G, ASN727F, ASN727G, ASP1064F, ASP1064G, ASP1078F, ASP1078G, ASP1106F, ASP1106G, ASP723F, ASP723G, ASP724F, ASP724G, ASP814F, ASP814G, ASP995F, ASP995G, CYS733F, CYS733G, GLN1107F, GLN1107G, GLN695F, GLN695G, GLN780F, GLN780G, GLN815F, GLN815G, GLN816F, GLN816G, GLU1000F, GLU1000G, GLU1071F, GLU1071G, GLU1111F, GLU1111G, GLU721F, GLU721G, GLU735F, GLU735G, GLU746F, GLU746G, GLU988F, GLU988G, GLU998F, GLU998G, GLY1074F, GLY1074G, GLY1079F, GLY1079G, GLY696F, GLY696G, GLY784F, GLY784G, GLY818F, GLY818G, HIS1060F, HIS1060G, HIS1061F, HIS1061G, HIS725F, HIS725G, HIS787F, HIS787G, HIS789F, HIS789G, ILE1108F, ILE1108G, ILE716F, ILE716G, ILE729F, ILE729G, ILE743F, ILE743G, ILE999F, ILE999G, LEU1109F, LEU1109G, LEU673F, LEU673G, LEU719F, LEU719G, LEU741F, LEU741G, LEU745F, LEU745G, LEU788F, LEU788G, LEU791F, LEU791G, LEU825F, LEU825G, LEU975F, LEU975G, LEU987F, LEU987G, LEU991F, LEU991G, LEU997F, LEU997G, LYS717F, LYS717G, LYS792F, LYS792G, LYS834F, LYS834G, LYS983F, LYS985F, LYS985G, LYS992F, LYS992G, MET1063F, MET1063G, MET1073F, MET1073G, MET972F, MET972G, PHE1062F, PHE1062G, PHE1080F, PHE1080G, PHE1112F, PHE1112G, PHE694F, PHE694G, PHE811F, PHE811G, PRO1075F, PRO1075G, PRO1077F, PRO1077G, PRO698F, PRO698G, PRO726F, PRO726G, PRO982F, PRO982G, SER1115F, SER1115G, SER722F, SER722G, SER734F, SER734G, SER783F, SER783G, SER790F, SER790G, SER809F, SER809G, SER984F, SER984G, THR720F, THR720G, THR736F, THR736G, THR812F, THR812G, THR817F, THR817G, TYR1059F, TYR1059G, TYR731F, TYR731G, TYR732F, TYR732G, TYR742F, TYR742G, VAL1076F, VAL1076G, VAL728F, VAL728G, VAL785F, VAL785G