3DHO

structure of streptogramin acetyltransferase in complex with an inhibitor

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 127
  • Norm. En. per Res.: -3.8032
• Hub Node: B(3)

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	-42.7501	-27.3043	-401.023	-471.0774	127	10	6	14426	2	21	18
A-C	-73.648	-14.4148	-393.141	-481.2038	127	11	6	14531	0	21	19
B-C	-40.9408	-27.7761	-408.558	-477.275	127	7	7	14882	2	21	19
B-D	-18.4527	15.3221	-74.8956	-78.0261	48	5	2	3361	2	12	13
B-E	0.0	-2.7081	-5.9621	-8.6702	12	0	0	419	0	2	5
C-D	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	1	1
C-E	0.0	0.0	-0.0181	-0.0181	4	0	0	10	0	0	5
D-E	-62.8941	-27.5741	-392.54	-483.0082	127	12	6	14175	2	23	20
D-F	-48.9246	-15.5331	-401.755	-466.2127	127	9	6	14583	0	24	19
E-F	-43.2216	-27.5582	-409.984	-480.7638	129	11	6	14689	2	24	20

Interface residues

• A-B: ALA138B, ALA141B, ALA142B, ALA161A, ALA161B, ALA80A, ARG167B, ARG83A, ASN118B, ASN143A, ASN143B, ASN14B, ASN159A, ASN159B, ASN162B, ASN190B, ASN192B, ASN199B, ASN4B, ASN81A, ASN92A, ASN96A, ASP119B, ASP125A, ASP125B, ASP187B, ASP194B, ASP198B, ASP39B, ASP85A, CYS67B, GLN107A, GLN18B, GLN49A, GLU12B, GLU191B, GLU34B, GLU99A, GLY123B, GLY137B, GLY157B, GLY158A, GLY158B, GLY2B, GLY70B, GLY86A, GLY95A, GLY97A, HIS101A, HIS82A, ILE11B, ILE122B, ILE128A, ILE139B, ILE164B, ILE186B, ILE189B, ILE193B, ILE196B, ILE201B, ILE20B, ILE69B, ILE76A, LEU155B, LEU176B, LEU197B, LEU51A, LEU93A, LYS100A, LYS104A, LYS111A, LYS124B, LYS165B, LYS195B, LYS41B, LYS65B, MET102A, MET129A, MET1B, MET84A, MET8B, PHE168B, PHE19B, PHE66B, PHE91A, PHE94A, PRO103A, PRO109A, PRO10B, PRO130A, PRO160A, PRO160B, PRO3B, PRO5B, PRO71B, PRO90A, SER144A, SER144B, SER200B, SER36B, SER68B, SER87A, THR172B, THR74A, THR88A, TRP121B, TRP181B, TRP182B, TRP98A, TYR153B, TYR35B, TYR37B, TYR38B, TYR52A, TYR89A, TYR9B, VAL120B, VAL126A, VAL126B, VAL127A, VAL127B, VAL140B, VAL145A, VAL145B, VAL146A, VAL147A, VAL17B
• A-C: ALA138A, ALA141A, ALA142A, ALA161A, ALA161C, ALA80C, ARG167A, ARG83C, ASN118A, ASN143A, ASN143C, ASN14A, ASN159A, ASN159C, ASN162A, ASN190A, ASN192A, ASN199A, ASN4A, ASN81C, ASN92C, ASN96C, ASP119A, ASP125A, ASP125C, ASP194A, ASP198A, ASP39A, ASP85C, CYS67A, GLN107C, GLN18A, GLN49C, GLU12A, GLU191A, GLU34A, GLU99C, GLY123A, GLY137A, GLY157A, GLY158A, GLY158C, GLY2A, GLY70A, GLY86C, GLY95C, GLY97C, HIS101C, HIS82C, ILE11A, ILE122A, ILE128C, ILE139A, ILE164A, ILE186A, ILE189A, ILE193A, ILE196A, ILE201A, ILE20A, ILE69A, ILE76C, LEU155A, LEU176A, LEU197A, LEU51C, LEU93C, LYS100C, LYS104C, LYS111C, LYS124A, LYS165A, LYS195A, LYS41A, LYS65A, LYS7A, MET102C, MET129C, MET1A, MET84C, PHE168A, PHE19A, PHE66A, PHE91C, PHE94C, PRO103C, PRO109C, PRO10A, PRO130C, PRO160A, PRO160C, PRO3A, PRO5A, PRO71A, PRO90C, SER144A, SER144C, SER16A, SER200A, SER36A, SER68A, SER87C, THR172A, THR74C, THR88C, TRP121A, TRP181A, TRP182A, TRP98C, TYR153A, TYR35A, TYR37A, TYR38A, TYR52C, TYR89C, TYR9A, VAL120A, VAL126A, VAL126C, VAL127A, VAL127C, VAL140A, VAL145A, VAL145C, VAL146C, VAL147C, VAL17A
• B-C: ALA138C, ALA141C, ALA142C, ALA161B, ALA161C, ALA80B, ARG167C, ARG83B, ASN143B, ASN143C, ASN14C, ASN159B, ASN159C, ASN162C, ASN190C, ASN192C, ASN199C, ASN4C, ASN81B, ASN92B, ASN96B, ASP119C, ASP125B, ASP125C, ASP194C, ASP198C, ASP39C, ASP85B, CYS67C, GLN107B, GLN18C, GLN49B, GLU12C, GLU191C, GLU34C, GLU99B, GLY123C, GLY137C, GLY157C, GLY158B, GLY158C, GLY2C, GLY70C, GLY86B, GLY95B, GLY97B, HIS101B, HIS82B, ILE11C, ILE122C, ILE128B, ILE139C, ILE164C, ILE186C, ILE189C, ILE193C, ILE196C, ILE201C, ILE202C, ILE69C, ILE76B, LEU155C, LEU176C, LEU197C, LEU51B, LEU93B, LYS100B, LYS104B, LYS111B, LYS124C, LYS165C, LYS195C, LYS41C, LYS65C, LYS7C, MET102B, MET129B, MET1C, MET84B, PHE168C, PHE19C, PHE66C, PHE91B, PHE94B, PRO103B, PRO109B, PRO10C, PRO130B, PRO160B, PRO160C, PRO3C, PRO5C, PRO71C, PRO90B, SER144B, SER144C, SER16C, SER200C, SER36C, SER40C, SER68C, SER87B, THR172C, THR74B, THR88B, TRP121C, TRP181C, TRP182C, TRP98B, TYR153C, TYR35C, TYR37C, TYR38C, TYR52B, TYR89B, TYR9C, VAL120C, VAL126B, VAL126C, VAL127B, VAL127C, VAL140C, VAL145B, VAL145C, VAL146B, VAL147B, VAL17C
• B-D: ARG83D, ASN29B, ASN58B, ASN92B, ASN92D, ASN96B, ASN96D, ASP106B, ASP106D, GLN107B, GLN107D, GLU28B, GLU28D, GLU99B, GLU99D, GLY95B, GLY95D, GLY97B, GLY97D, HIS101B, HIS101D, ILE56B, ILE56D, LEU105B, LEU105D, LEU108B, LEU108D, LEU57B, LEU57D, LEU93B, LEU93D, LYS100B, LYS100D, LYS104B, LYS104D, LYS60B, MET102B, MET102D, PHE94B, PHE94D, PRO103B, PRO103D, PRO55B, PRO55D, TRP98B, TRP98D, TYR54B, TYR54D
• B-E: ASN14E, ASN96B, GLU12E, GLU99B, GLY13E, GLY2E, GLY97B, HIS101B, ILE11E, LYS100B, PRO10E, PRO3E
• C-D: GLY97D, ILE11C
• C-E: ASP194C, GLU12E, GLY13E, MET1C
• D-E: ALA138E, ALA141E, ALA142E, ALA161D, ALA161E, ALA80D, ARG167E, ARG83D, ASN118E, ASN143D, ASN143E, ASN14E, ASN159D, ASN159E, ASN162E, ASN190E, ASN192E, ASN199E, ASN4E, ASN81D, ASN92D, ASN96D, ASP119E, ASP125D, ASP125E, ASP187E, ASP194E, ASP198E, ASP39E, ASP85D, CYS67E, GLN107D, GLN18E, GLN49D, GLU12E, GLU191E, GLU34E, GLU99D, GLY123E, GLY137E, GLY157E, GLY158D, GLY158E, GLY2E, GLY70E, GLY86D, GLY95D, GLY97D, HIS101D, HIS82D, ILE11E, ILE122E, ILE128D, ILE139E, ILE164E, ILE186E, ILE189E, ILE193E, ILE196E, ILE201E, ILE20E, ILE69E, ILE76D, LEU155E, LEU176E, LEU197E, LEU51D, LEU93D, LYS100D, LYS104D, LYS111D, LYS124E, LYS165E, LYS195E, LYS41E, LYS65E, LYS7E, MET102D, MET129D, MET1E, MET84D, MET8E, PHE168E, PHE19E, PHE66E, PHE91D, PHE94D, PRO103D, PRO10E, PRO130D, PRO160D, PRO160E, PRO3E, PRO5E, PRO71E, PRO90D, SER144D, SER144E, SER200E, SER36E, SER68E, SER87D, THR172E, THR74D, THR88D, TRP121E, TRP181E, TRP182E, TRP98D, TYR153E, TYR35E, TYR37E, TYR38E, TYR52D, TYR89D, TYR9E, VAL120E, VAL126D, VAL126E, VAL127D, VAL127E, VAL140E, VAL145D, VAL145E, VAL146D, VAL147D, VAL17E
• D-F: ALA138D, ALA141D, ALA142D, ALA161D, ALA161F, ALA80F, ARG167D, ARG83F, ASN143D, ASN143F, ASN14D, ASN159D, ASN159F, ASN162D, ASN190D, ASN192D, ASN199D, ASN4D, ASN81F, ASN92F, ASN96F, ASP119D, ASP125D, ASP125F, ASP194D, ASP198D, ASP39D, ASP85F, CYS67D, GLN107F, GLN18D, GLN49F, GLU12D, GLU191D, GLU34D, GLU99F, GLY123D, GLY137D, GLY157D, GLY158D, GLY158F, GLY2D, GLY70D, GLY86F, GLY95F, GLY97F, HIS101F, HIS82F, ILE11D, ILE122D, ILE128F, ILE139D, ILE164D, ILE186D, ILE189D, ILE193D, ILE196D, ILE201D, ILE20D, ILE69D, ILE76F, LEU155D, LEU176D, LEU197D, LEU51F, LEU93F, LYS100F, LYS104F, LYS111F, LYS124D, LYS165D, LYS195D, LYS41D, LYS41F, LYS65D, LYS7D, MET102F, MET129F, MET1D, MET84F, MET8D, PHE168D, PHE19D, PHE66D, PHE91F, PHE94F, PRO103F, PRO10D, PRO130F, PRO160D, PRO160F, PRO3D, PRO5D, PRO71D, PRO90F, SER144D, SER144F, SER16D, SER200D, SER36D, SER68D, SER87F, THR172D, THR74F, THR88F, TRP121D, TRP181D, TRP182D, TRP98F, TYR153D, TYR35D, TYR37D, TYR38D, TYR52F, TYR89F, TYR9D, VAL120D, VAL126D, VAL126F, VAL127D, VAL127F, VAL140D, VAL145D, VAL145F, VAL146F, VAL147F, VAL17D
• E-F: ALA138F, ALA141F, ALA142F, ALA161E, ALA161F, ALA80E, ARG167F, ARG203F, ARG83E, ASN143E, ASN143F, ASN14F, ASN159E, ASN159F, ASN162F, ASN190F, ASN192F, ASN199F, ASN4F, ASN78E, ASN81E, ASN92E, ASN96E, ASP119F, ASP125E, ASP125F, ASP187F, ASP194F, ASP198F, ASP39F, ASP85E, CYS67F, GLN107E, GLN18F, GLN49E, GLU12F, GLU191F, GLU34F, GLU99E, GLY123F, GLY137F, GLY157F, GLY158E, GLY158F, GLY2F, GLY70F, GLY79E, GLY86E, GLY95E, GLY97E, HIS101E, HIS82E, ILE11F, ILE122F, ILE128E, ILE139F, ILE164F, ILE186F, ILE189F, ILE193F, ILE196F, ILE201F, ILE69F, ILE76E, LEU155F, LEU176F, LEU197F, LEU51E, LEU93E, LYS100E, LYS111E, LYS124F, LYS165F, LYS195F, LYS41F, LYS65F, LYS7F, MET102E, MET129E, MET1F, MET84E, MET8F, PHE168F, PHE19F, PHE66F, PHE91E, PHE94E, PRO103E, PRO10F, PRO130E, PRO160E, PRO160F, PRO3F, PRO5F, PRO71F, PRO90E, SER144E, SER144F, SER200F, SER36F, SER40F, SER68F, SER87E, THR172F, THR74E, THR88E, TRP121F, TRP181F, TRP182F, TRP98E, TYR153F, TYR35F, TYR37F, TYR38F, TYR52E, TYR54E, TYR89E, TYR9F, VAL120F, VAL126E, VAL126F, VAL127E, VAL127F, VAL140F, VAL145E, VAL145F, VAL146E, VAL147E, VAL17F