1MR9

crystal structure of streptogramin a acetyltransferase with acetyl-coa bound

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 116
  • Norm. En. per Res.: -3.7018
• 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	-32.3887	-24.3912	-350.313	-407.0929	124	16	6	13344	2	22	19
A-C	-57.8319	-10.1546	-361.427	-429.4134	116	17	6	13038	0	20	18
B-C	-15.7794	-26.7673	-325.61	-368.1567	122	19	3	12970	2	22	18
B-X	0.0	11.8376	-49.7007	-37.8631	43	6	2	2346	0	11	12
B-Y	0.0	-2.0343	-1.3627	-3.397	7	0	0	253	0	2	5
C-X	0.0	0.0	-0.0039	-0.0039	3	0	0	4	0	1	0
X-Y	-33.5694	-7.0832	-343.121	-383.7736	124	13	4	13017	0	23	21
X-Z	-31.7843	-27.8493	-368.893	-428.5266	123	15	4	13185	2	24	20
Y-Z	-25.0288	-35.9176	-350.669	-411.6154	122	17	6	13068	2	22	19

Interface residues

• A-B: ALA138B, ALA141B, ALA142B, ALA161A, ALA161B, ALA80A, ARG167B, ARG83A, ASN118B, ASN143A, ASN143B, ASN14B, ASN159A, ASN159B, ASN162B, ASN190B, ASN192B, ASN199B, ASN42B, ASN4B, ASN81A, ASN92A, ASN96A, ASP119B, ASP125A, ASP125B, ASP187B, ASP194B, ASP198B, ASP39B, ASP85A, CYS67B, GLN107A, GLN18B, GLN49A, GLU12B, GLU191B, GLU34B, GLU44A, GLU99A, GLY123B, GLY137B, GLY157B, GLY158A, GLY158B, GLY2B, GLY70B, GLY86A, GLY95A, GLY97A, HIS101A, HIS82A, ILE11B, ILE122B, ILE128A, ILE139B, ILE164B, ILE186B, ILE189B, ILE193B, ILE196B, ILE201B, ILE69B, ILE75A, ILE76A, LEU155B, LEU176B, LEU197B, LEU51A, LEU93A, LYS100A, LYS104A, LYS111A, LYS124B, LYS195B, LYS41B, LYS65B, LYS7B, 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, GLU12A, GLU191A, GLU34A, GLU99C, GLY123A, GLY137A, GLY157A, GLY158A, GLY158C, GLY2A, GLY70A, GLY79C, GLY86C, GLY95C, GLY97C, HIS101C, HIS82C, ILE11A, ILE122A, ILE128C, ILE139A, ILE164A, ILE186A, ILE189A, ILE193A, ILE196A, ILE201A, ILE20A, ILE69A, ILE76C, LEU176A, LEU197A, LEU51C, LEU93C, LYS100C, LYS124A, LYS195A, LYS41A, LYS65A, PHE168A, PHE19A, PHE66A, PHE91C, PHE94C, PRO103C, PRO109C, PRO10A, PRO130C, PRO160A, PRO160C, PRO3A, PRO5A, PRO71A, PRO90C, SER144A, SER144C, SER200A, SER36A, SER68A, SER87C, THR172A, THR74C, THR88C, TRP121A, TRP181A, TRP182A, TRP98C, TYR153A, TYR35A, TYR37A, TYR38A, TYR52C, TYR89C, TYR9A, VAL120A, VAL126A, VAL126C, VAL127A, VAL127C, 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, GLY72B, GLY79B, GLY86B, GLY95B, GLY97B, HIS101B, HIS82B, ILE11C, ILE122C, ILE128B, ILE139C, ILE164C, ILE186C, ILE189C, ILE193C, ILE196C, ILE201C, ILE20C, ILE69C, ILE75B, ILE76B, LEU155C, LEU176C, LEU197C, LEU51B, LEU93B, LYS100B, LYS111B, LYS124C, LYS165C, LYS195C, LYS41B, LYS41C, LYS65C, LYS7C, PHE168C, PHE19C, PHE66C, PHE91B, PHE94B, PRO103B, PRO109B, PRO10C, PRO130B, PRO160B, PRO160C, PRO3C, PRO5C, PRO71C, PRO90B, SER144B, SER144C, SER200C, SER36C, SER40C, SER68C, SER87B, THR172C, THR74B, THR88B, TRP121C, TRP181C, TRP182C, TRP98B, TYR153C, TYR35C, TYR37C, TYR38C, TYR52B, TYR89B, TYR9C, VAL120C, VAL126B, VAL127B, VAL145B, VAL145C, VAL146B, VAL147B, VAL17C
• B-X: ASN29B, ASN58B, ASN58X, ASN92B, ASN92X, ASN96B, ASN96X, ASP106B, ASP106X, GLN107B, GLN107X, GLU28B, GLU99B, GLU99X, GLY95B, GLY95X, GLY97B, GLY97X, HIS101B, HIS101X, ILE110B, ILE56B, ILE56X, LEU105B, LEU105X, LEU108X, LEU57B, LEU57X, LEU93B, LEU93X, LYS100B, LYS100X, LYS104B, LYS104X, PHE94X, PRO103B, PRO103X, PRO55B, PRO55X, TRP98B, TRP98X, TYR54B, TYR54X
• B-Y: ASN14Y, GLU12Y, GLU99B, GLY13Y, GLY97B, ILE11Y, LYS100B
• C-X: ASN14C, GLU12C, LYS100X
• X-Y: ALA138Y, ALA141Y, ALA142Y, ALA161X, ALA161Y, ALA80X, ARG167Y, ARG83X, ASN118Y, ASN143X, ASN143Y, ASN14Y, ASN159X, ASN159Y, ASN162Y, ASN190Y, ASN192Y, ASN199Y, ASN4Y, ASN81X, ASN92X, ASN96X, ASP119Y, ASP125X, ASP125Y, ASP187Y, ASP194Y, ASP198Y, ASP39Y, ASP85X, CYS67Y, GLN107X, GLN18Y, GLN49X, GLU12Y, GLU191Y, GLU34Y, GLU99X, GLY123Y, GLY137Y, GLY157Y, GLY158X, GLY158Y, GLY2Y, GLY70Y, GLY72X, GLY79X, GLY86X, GLY95X, GLY97X, HIS101X, HIS82X, ILE11Y, ILE122Y, ILE128X, ILE139Y, ILE164Y, ILE186Y, ILE189Y, ILE193Y, ILE196Y, ILE201Y, ILE69Y, ILE75X, ILE76X, LEU155Y, LEU176Y, LEU197Y, LEU51X, LEU93X, LYS100X, LYS104X, LYS111X, LYS124Y, LYS165Y, LYS195Y, LYS41Y, LYS65Y, LYS7Y, PHE168Y, PHE19Y, PHE66Y, PHE91X, PHE94X, PRO103X, PRO109X, PRO10Y, PRO130X, PRO160X, PRO160Y, PRO3Y, PRO5Y, PRO71Y, PRO90X, SER144X, SER144Y, SER16Y, SER200Y, SER36Y, SER68Y, SER87X, THR172Y, THR74X, THR88X, TRP121Y, TRP181Y, TRP182Y, TRP98X, TYR153Y, TYR35Y, TYR37Y, TYR38Y, TYR52X, TYR89X, TYR9Y, VAL120Y, VAL126X, VAL127X, VAL140Y, VAL145X, VAL145Y, VAL146X, VAL147X, VAL17Y
• X-Z: ALA138X, ALA141X, ALA142X, ALA161X, ALA161Z, ALA80Z, ARG167X, ARG83Z, ASN143X, ASN143Z, ASN14X, ASN159X, ASN159Z, ASN162X, ASN190X, ASN192X, ASN199X, ASN4X, ASN81Z, ASN92Z, ASN96Z, ASP119X, ASP125X, ASP125Z, ASP194X, ASP198X, ASP39X, ASP85Z, CYS67X, GLN107Z, GLN18X, GLN49Z, GLU12X, GLU191X, GLU34X, GLU99Z, GLY123X, GLY137X, GLY157X, GLY158X, GLY158Z, GLY2X, GLY70X, GLY72Z, GLY79Z, GLY86Z, GLY95Z, GLY97Z, HIS101Z, HIS82Z, ILE11X, ILE122X, ILE128Z, ILE139X, ILE164X, ILE186X, ILE189X, ILE193X, ILE196X, ILE201X, ILE202X, ILE69X, ILE76Z, LEU108Z, LEU155X, LEU176X, LEU197X, LEU51Z, LEU93Z, LYS100Z, LYS111Z, LYS124X, LYS195X, LYS41X, LYS48Z, LYS65X, LYS7X, PHE168X, PHE19X, PHE66X, PHE91Z, PHE94Z, PRO103Z, PRO109Z, PRO10X, PRO130Z, PRO160X, PRO160Z, PRO3X, PRO5X, PRO71X, PRO90Z, SER144X, SER144Z, SER16X, SER200X, SER36X, SER68X, SER87Z, THR172X, THR74Z, THR88Z, TRP121X, TRP181X, TRP182X, TRP98Z, TYR153X, TYR35X, TYR37X, TYR38X, TYR52Z, TYR89Z, TYR9X, VAL120X, VAL126X, VAL126Z, VAL127X, VAL127Z, VAL145X, VAL145Z, VAL146Z, VAL147Z, VAL17X
• Y-Z: ALA138Z, ALA141Z, ALA142Z, ALA161Y, ALA161Z, ALA80Y, ARG167Z, ARG83Y, ASN143Y, ASN143Z, ASN14Z, ASN159Y, ASN159Z, ASN162Z, ASN190Z, ASN192Z, ASN199Z, ASN4Z, ASN78Y, ASN81Y, ASN92Y, ASN96Y, ASP119Z, ASP125Y, ASP125Z, ASP194Z, ASP198Z, ASP39Z, ASP85Y, CYS67Z, GLN107Y, GLN18Z, GLN49Y, GLU12Z, GLU191Z, GLU34Z, GLU99Y, GLY123Z, GLY137Z, GLY157Z, GLY158Y, GLY158Z, GLY2Z, GLY70Z, GLY86Y, GLY95Y, GLY97Y, HIS101Y, HIS82Y, ILE11Z, ILE122Z, ILE128Y, ILE139Z, ILE164Z, ILE186Z, ILE189Z, ILE193Z, ILE196Z, ILE201Z, ILE20Z, ILE69Z, ILE75Y, ILE76Y, LEU155Z, LEU176Z, LEU197Z, LEU51Y, LEU93Y, LYS100Y, LYS104Y, LYS124Z, LYS195Z, LYS41Y, LYS41Z, LYS48Y, LYS65Z, LYS7Z, PHE168Z, PHE19Z, PHE66Z, PHE91Y, PHE94Y, PRO103Y, PRO109Y, PRO10Z, PRO130Y, PRO160Y, PRO160Z, PRO3Z, PRO5Z, PRO71Z, PRO90Y, SER144Y, SER144Z, SER200Z, SER36Z, SER40Z, SER68Z, SER87Y, THR172Z, THR74Y, THR88Y, TRP121Z, TRP181Z, TRP182Z, TRP98Y, TYR153Z, TYR35Z, TYR37Z, TYR38Z, TYR52Y, TYR89Y, TYR9Z, VAL120Z, VAL126Y, VAL127Y, VAL140Z, VAL145Y, VAL145Z, VAL146Y, VAL147Y, VAL17Z