3IBG

crystal structure of aspergillus fumigatus get3 with bound adp

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 175
  • Norm. En. per Res.: -3.0402
• 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	-75.0709	-25.2262	1323.36	1223.0629	112	24	5	10542	2	33	24
A-C	0.0	0.0	-44.0887	-44.0887	23	4	3	1912	0	2	1
A-E	-10.2827	0.0	-48.8285	-59.1112	25	4	4	2077	0	2	1
A-F	-54.8942	-43.4968	-418.311	-516.702	172	44	17	18573	3	17	18
B-C	-41.328	-40.9522	-437.021	-519.3012	175	27	16	18841	3	18	18
B-D	0.0	0.0	-46.7653	-46.7653	23	3	3	1995	0	2	1
B-F	0.0	0.0	-48.782	-48.782	23	5	3	2020	0	1	1
C-D	-64.1846	-22.1797	1663.55	1577.1857	118	39	6	10001	2	32	23
C-E	0.0	0.0	-52.3291	-52.3291	24	6	3	2049	0	2	1
D-E	-51.9483	-42.3162	-437.769	-532.0335	175	37	15	19102	4	18	18
D-F	-7.7134	0.0	-51.1398	-58.8532	24	4	3	2043	0	2	1
E-F	-54.9314	-26.8621	1524.9	1443.1065	113	21	7	11312	2	33	26

Interface residues

• A-B: ALA288A, ALA288B, ARG254A, ARG254B, ARG289A, ARG289B, ARG290A, ARG290B, ASN272A, ASN272B, ASN287A, ASN287B, ASP126A, ASP126B, CYS242A, CYS242B, CYS283A, CYS283B, CYS286A, CYS286B, GLN125A, GLN125B, GLN170A, GLN257A, GLN273A, GLN273B, GLN285A, GLN285B, GLN293A, GLN293B, GLU245A, GLU245B, GLU251A, GLU251B, GLU258A, GLU258B, GLU284A, GLU284B, GLU317A, GLU317B, GLU318A, GLU318B, GLY163A, GLY163B, GLY282A, GLY282B, GLY33A, GLY33B, GLY35A, GLY35B, GLY36A, GLY36B, ILE243A, ILE243B, LEU127A, LEU127B, LEU166A, LEU247A, LEU247B, LEU249A, LEU249B, LEU274A, LEU274B, LEU275A, LEU275B, LEU314A, LEU314B, LEU315A, LEU315B, LYS291A, LYS291B, LYS295A, LYS295B, LYS34A, LYS34B, MET292A, MET292B, MET312A, MET312B, PHE246A, PHE246B, PHE276A, PHE276B, PRO161A, PRO161B, PRO277A, PRO277B, PRO313A, PRO313B, PRO338A, PRO338B, SER130A, SER248A, SER248B, SER261A, SER261B, THR162A, THR162B, THR252A, THR252B, TYR250A, TYR250B, TYR262A, TYR262B, TYR296A, TYR296B, TYR336A, TYR336B, VAL316A, VAL316B, VAL37A, VAL37B
• A-C: ARG200C, ARG254A, GLN257A, GLN299A, GLU245A, GLU251A, GLU253A, GLY198C, GLY201C, ILE196C, ILE300A, LEU197C, LEU247A, LEU249A, LEU303A, PHE189C, PHE246A, SER195C, SER248A, THR252A, TYR250A, TYR296A, TYR304A
• A-E: ARG200A, ARG254E, GLN257E, GLN299E, GLU245E, GLU251E, GLU253E, GLU302E, GLY198A, GLY201A, ILE196A, ILE300E, LEU197A, LEU247E, LEU249E, LEU303E, LYS295E, PHE189A, PHE246E, SER195A, SER248E, THR252E, TYR250E, TYR296E, TYR304E
• A-F: ALA105A, ALA105F, ALA128A, ALA128F, ALA137A, ALA137F, ALA160A, ALA160F, ALA178A, ALA178F, ALA180A, ALA180F, ALA199A, ALA199F, ALA65A, ALA65F, ARG167A, ARG167F, ARG200A, ARG200F, ASN208A, ASN208F, ASN67A, ASN67F, ASN97A, ASN97F, ASP102A, ASP102F, ASP126A, ASP126F, ASP135A, ASP135F, ASP158A, ASP158F, ASP210F, ASP63A, ASP63F, ASP70A, ASP95A, ASP95F, GLN101A, GLN101F, GLN125A, GLN125F, GLN184A, GLN184F, GLN188A, GLN188F, GLN207A, GLN207F, GLU136A, GLU136F, GLU211A, GLU211F, GLY133A, GLY133F, GLY163A, GLY163F, GLY198A, GLY198F, GLY201A, GLY201F, GLY202A, GLY202F, GLY205A, GLY205F, GLY206A, GLY206F, GLY33A, GLY33F, GLY35A, GLY35F, GLY36A, GLY36F, GLY38A, GLY38F, GLY98A, GLY98F, HIS164A, HIS164F, HIS66A, HIS66F, ILE100A, ILE100F, ILE131A, ILE131F, ILE209A, ILE209F, LEU103A, LEU103F, LEU104A, LEU104F, LEU175A, LEU175F, LEU179A, LEU179F, LEU182A, LEU182F, LEU185A, LEU185F, LEU197A, LEU197F, LEU203A, LEU203F, LEU212A, LEU212F, LEU213A, LEU213F, LEU219A, LEU219F, LEU68A, LEU68F, LYS177A, LYS177F, LYS181A, LYS181F, LYS215A, LYS215F, LYS34A, LYS34F, LYS39A, LYS39F, MET138A, MET138F, MET216A, MET216F, PHE129A, PHE129F, PHE171A, PHE171F, PHE189A, PHE189F, PRO132A, PRO132F, PRO161A, PRO161F, PRO204A, PRO204F, PRO64A, PRO64F, PRO96A, PRO96F, SER106A, SER106F, SER130A, SER130F, SER139A, SER139F, SER183A, SER183F, SER186A, SER186F, SER187A, SER187F, SER99A, SER99F, THR159A, THR159F, THR162A, THR162F, THR40A, THR40F, THR41A, THR41F, THR62A, THR62F, VAL134A, VAL134F, VAL174A, VAL174F, VAL37A, VAL37F
• B-C: ALA105B, ALA105C, ALA128B, ALA128C, ALA137B, ALA137C, ALA160B, ALA160C, ALA178B, ALA178C, ALA180B, ALA180C, ALA199B, ALA199C, ALA65B, ALA65C, ARG167B, ARG167C, ARG200B, ARG200C, ASN208B, ASN208C, ASN67B, ASN67C, ASN97B, ASN97C, ASP102B, ASP102C, ASP126B, ASP126C, ASP135B, ASP135C, ASP158B, ASP158C, ASP210B, ASP210C, ASP63B, ASP63C, ASP70C, ASP95B, ASP95C, GLN101B, GLN101C, GLN125B, GLN125C, GLN170C, GLN184B, GLN184C, GLN188B, GLN188C, GLN207B, GLN207C, GLU136B, GLU136C, GLU211C, GLY133B, GLY133C, GLY163B, GLY163C, GLY198B, GLY198C, GLY201B, GLY201C, GLY202B, GLY202C, GLY205B, GLY205C, GLY206B, GLY206C, GLY33B, GLY33C, GLY35B, GLY35C, GLY36B, GLY36C, GLY38B, GLY38C, GLY98B, GLY98C, HIS164B, HIS164C, HIS66B, HIS66C, ILE100B, ILE100C, ILE131B, ILE131C, ILE209B, ILE209C, LEU103B, LEU103C, LEU104B, LEU104C, LEU127B, LEU127C, LEU175B, LEU175C, LEU179B, LEU179C, LEU182B, LEU182C, LEU185B, LEU185C, LEU197B, LEU197C, LEU203B, LEU203C, LEU212B, LEU212C, LEU213B, LEU213C, LEU219B, LEU219C, LEU68B, LEU68C, LYS177B, LYS177C, LYS181B, LYS181C, LYS215B, LYS215C, LYS34B, LYS34C, LYS39B, LYS39C, MET138B, MET138C, MET216B, MET216C, PHE129B, PHE129C, PHE171B, PHE171C, PHE189B, PHE189C, PRO132B, PRO132C, PRO161B, PRO161C, PRO204B, PRO204C, PRO64B, PRO64C, PRO96B, PRO96C, SER106B, SER106C, SER130B, SER130C, SER183B, SER183C, SER186B, SER186C, SER187B, SER187C, SER99B, SER99C, THR159B, THR159C, THR162B, THR162C, THR165B, THR165C, THR40B, THR40C, THR41B, THR41C, THR62B, THR62C, VAL134B, VAL134C, VAL174B, VAL174C, VAL37B, VAL37C
• B-D: ARG200B, ARG254D, GLN257D, GLN299D, GLU245D, GLU251D, GLU253D, GLY198B, GLY201B, ILE196B, ILE300D, LEU197B, LEU247D, LEU249D, LEU303D, PHE189B, PHE246D, SER195B, SER248D, THR252D, TYR250D, TYR296D, TYR304D
• B-F: ARG200F, ARG254B, GLN257B, GLN299B, GLU245B, GLU251B, GLU253B, GLY198F, GLY201F, ILE196F, ILE300B, LEU197F, LEU247B, LEU249B, LEU303B, PHE189F, PHE246B, SER195F, SER248B, THR252B, TYR250B, TYR296B, TYR304B
• C-D: ALA128C, ALA128D, ALA288C, ALA288D, ARG254C, ARG254D, ARG289C, ARG289D, ARG290C, ARG290D, ASN272C, ASN272D, ASN287C, ASN287D, ASP126C, ASP126D, CYS242C, CYS242D, CYS283C, CYS283D, CYS286C, CYS286D, GLN125C, GLN125D, GLN170C, GLN170D, GLN257C, GLN257D, GLN273C, GLN273D, GLN285C, GLN285D, GLN293C, GLN293D, GLU245C, GLU245D, GLU251C, GLU251D, GLU258C, GLU258D, GLU284C, GLU284D, GLU317C, GLU317D, GLU318C, GLU318D, GLY163C, GLY163D, GLY282C, GLY282D, GLY33C, GLY33D, GLY35C, GLY35D, GLY36C, GLY36D, ILE243C, ILE243D, LEU127C, LEU127D, LEU166C, LEU166D, LEU247C, LEU247D, LEU249C, LEU249D, LEU274C, LEU274D, LEU275C, LEU275D, LEU314C, LEU314D, LEU315C, LEU315D, LYS291C, LYS291D, LYS295C, LYS295D, LYS34C, LYS34D, MET292C, MET292D, MET312C, MET312D, PHE246C, PHE246D, PHE276C, PHE276D, PRO161C, PRO161D, PRO277C, PRO277D, PRO313C, PRO313D, PRO338C, PRO338D, SER130C, SER130D, SER248C, SER248D, SER261C, SER261D, THR162C, THR162D, THR252C, THR252D, TYR250C, TYR250D, TYR262C, TYR262D, TYR296C, TYR296D, TYR336C, TYR336D, VAL316C, VAL316D, VAL37C, VAL37D
• C-E: ARG200E, ARG254C, GLN257C, GLN299C, GLU245C, GLU251C, GLU253C, GLY198E, GLY201E, ILE196E, ILE256C, ILE300C, LEU197E, LEU247C, LEU249C, LEU303C, PHE189E, PHE246C, SER195E, SER248C, THR252C, TYR250C, TYR296C, TYR304C
• D-E: ALA105D, ALA105E, ALA128D, ALA128E, ALA137D, ALA137E, ALA160D, ALA160E, ALA178D, ALA178E, ALA180D, ALA180E, ALA199D, ALA199E, ALA65D, ALA65E, ARG167D, ARG167E, ARG200D, ARG200E, ASN208D, ASN208E, ASN67D, ASN67E, ASN97D, ASN97E, ASP102D, ASP102E, ASP126D, ASP126E, ASP135D, ASP135E, ASP158D, ASP158E, ASP210D, ASP210E, ASP63D, ASP63E, ASP70D, ASP95D, ASP95E, GLN101D, GLN101E, GLN125D, GLN125E, GLN170D, GLN184D, GLN184E, GLN188D, GLN188E, GLN207D, GLN207E, GLU136D, GLU136E, GLU211D, GLU211E, GLY133D, GLY133E, GLY163D, GLY163E, GLY198D, GLY198E, GLY201D, GLY201E, GLY202D, GLY202E, GLY205D, GLY205E, GLY206D, GLY206E, GLY33D, GLY33E, GLY35D, GLY35E, GLY36D, GLY36E, GLY38D, GLY38E, GLY98D, GLY98E, HIS164D, HIS164E, HIS66D, HIS66E, ILE100D, ILE100E, ILE131D, ILE131E, ILE209D, ILE209E, LEU103D, LEU103E, LEU104D, LEU104E, LEU127D, LEU127E, LEU175D, LEU175E, LEU179D, LEU179E, LEU182D, LEU182E, LEU185D, LEU185E, LEU197D, LEU197E, LEU203D, LEU203E, LEU212D, LEU212E, LEU213D, LEU213E, LEU219D, LEU219E, LEU68D, LEU68E, LYS177D, LYS177E, LYS181D, LYS181E, LYS215D, LYS215E, LYS34D, LYS34E, LYS39D, LYS39E, MET138D, MET138E, MET216D, MET216E, PHE129D, PHE129E, PHE171D, PHE171E, PHE189D, PHE189E, PRO132D, PRO132E, PRO161D, PRO161E, PRO204D, PRO204E, PRO64D, PRO64E, PRO96D, PRO96E, SER106D, SER106E, SER130D, SER130E, SER183D, SER183E, SER186D, SER186E, SER187D, SER187E, SER99D, SER99E, THR159D, THR159E, THR162D, THR162E, THR165D, THR40D, THR40E, THR41D, THR41E, THR62D, THR62E, VAL134D, VAL134E, VAL174D, VAL174E, VAL37D, VAL37E
• D-F: ARG200D, ARG254F, GLN257F, GLN299F, GLU245F, GLU251F, GLU253F, GLY198D, GLY201D, ILE196D, ILE256F, ILE300F, LEU197D, LEU247F, LEU249F, LEU303F, PHE189D, PHE246F, SER195D, SER248F, THR252F, TYR250F, TYR296F, TYR304F
• E-F: ALA244E, ALA244F, ALA288E, ALA288F, ARG254E, ARG254F, ARG289E, ARG289F, ARG290E, ARG290F, ASN272E, ASN272F, ASN287E, ASN287F, ASP126E, ASP126F, CYS242E, CYS242F, CYS283E, CYS283F, CYS286E, CYS286F, GLN125E, GLN125F, GLN257E, GLN257F, GLN273E, GLN273F, GLN285E, GLN285F, GLN293E, GLN293F, GLU245E, GLU245F, GLU251E, GLU251F, GLU258E, GLU258F, GLU284E, GLU284F, GLU317E, GLU317F, GLU318E, GLU318F, GLY163E, GLY163F, GLY282E, GLY282F, GLY33E, GLY33F, GLY35E, GLY35F, GLY36E, GLY36F, ILE243E, ILE243F, LEU127E, LEU127F, LEU166F, LEU247E, LEU247F, LEU249E, LEU249F, LEU274E, LEU274F, LEU275E, LEU275F, LEU314E, LEU314F, LEU315E, LEU315F, LYS291E, LYS291F, LYS295E, LYS295F, LYS34E, LYS34F, MET292E, MET292F, MET312E, MET312F, PHE246E, PHE246F, PHE276E, PHE276F, PRO161E, PRO161F, PRO277E, PRO277F, PRO313E, PRO313F, PRO338E, PRO338F, SER248E, SER248F, SER261E, SER261F, THR162E, THR162F, THR252E, THR252F, TYR250E, TYR250F, TYR262E, TYR262F, TYR296E, TYR296F, TYR336E, TYR336F, VAL316E, VAL316F, VAL37E, VAL37F