3MQG

crystal structure of the 3-n-acetyl transferase wlbb from bordetella petrii in complex with acetyl-coa

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 137
  • Norm. En. per Res.: -2.5169
• 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	-33.4341	10.962	-308.156	-330.628	141	6	7	11676	0	21	21
A-C	-26.3073	14.3679	-311.84	-323.7793	140	7	7	11633	0	21	20
A-D	0.0	-18.107	-3.5716	-21.6786	15	0	0	326	0	8	1
A-F	0.0	0.0	-0.0008	-0.0008	2	0	0	2	0	0	0
B-C	-26.9277	8.5128	-330.651	-349.0659	140	6	7	12212	0	20	21
B-E	-3.9357	0.0	-9.2923	-13.228	12	0	0	421	0	1	3
C-F	-2.716	-13.1487	-69.979	-85.8437	36	0	0	2563	1	7	11
D-E	-34.8424	11.495	-312.568	-335.9155	140	7	7	11668	0	22	21
D-F	-25.7164	11.9665	-322.971	-336.7209	138	7	7	12049	0	22	20
E-F	-26.8997	8.748	-326.66	-344.8117	137	6	7	12091	0	20	20

Interface residues

• A-B: ALA107B, ALA111A, ALA111B, ALA125B, ALA129B, ALA131A, ALA131B, ALA141B, ALA148B, ALA8A, ALA90A, ALA91A, ARG104B, ARG123B, ARG149A, ARG156B, ARG21B, ARG55B, ARG89A, ARG94A, ARG99A, ASN112A, ASN112B, ASN134A, ASN43A, ASN43B, ASN54B, ASN60A, ASN60B, ASN61A, ASN61B, ASN84A, ASN87A, ASP11A, ASP72B, ASP73B, CYS113A, CYS113B, CYS117A, CYS29A, CYS38B, CYS76B, GLN105B, GLN160B, GLN42A, GLN42B, GLN59B, GLU159B, GLU71B, GLU93A, GLU97A, GLY106B, GLY110A, GLY110B, GLY122B, GLY128B, GLY130A, GLY130B, GLY145A, GLY145B, GLY158B, GLY37B, GLY41A, GLY41B, GLY77B, HIS157B, HIS175B, HIS24A, HIS24B, HIS27A, HIS5B, ILE121B, ILE151B, ILE28A, ILE58B, ILE92A, ILE9A, LEU109B, LEU142B, LEU161B, LYS57B, LYS95A, MET154B, MET80A, MET80B, PHE126B, PHE140B, PHE45A, PHE75B, PHE82A, PRO147A, PRO147B, PRO6A, PRO6B, PRO78A, PRO78B, PRO88A, SER155B, SER39B, SER63A, SER79A, SER79B, THR108B, THR114A, THR114B, THR176B, THR7A, THR7B, THR83A, TRP153B, TRP23A, TRP23B, TRP25A, TRP25B, TYR124B, TYR180B, TYR65A, TYR86A, TYR98A, VAL10A, VAL115A, VAL116A, VAL127B, VAL132A, VAL132B, VAL133A, VAL144B, VAL146A, VAL146B, VAL26A, VAL44A, VAL44B, VAL46A, VAL56B, VAL62A, VAL62B, VAL64A, VAL74B, VAL81A, VAL81B, VAL85A
• A-C: ALA107A, ALA111A, ALA111C, ALA125A, ALA129A, ALA131A, ALA131C, ALA141A, ALA148A, ALA8C, ALA90C, ALA91C, ARG104A, ARG123A, ARG149C, ARG156A, ARG21A, ARG55A, ARG89C, ARG94C, ARG99C, ASN112A, ASN112C, ASN134C, ASN43A, ASN43C, ASN54A, ASN60A, ASN60C, ASN61A, ASN61C, ASN84C, ASN87C, ASP11C, ASP139A, ASP72A, ASP73A, CYS113A, CYS113C, CYS117C, CYS29C, CYS38A, CYS76A, GLN105A, GLN160A, GLN42A, GLN42C, GLN59A, GLU159A, GLU93C, GLU97C, GLY106A, GLY110A, GLY122A, GLY128A, GLY130A, GLY130C, GLY145A, GLY145C, GLY158A, GLY37A, GLY41A, GLY41C, GLY47C, GLY77A, HIS157A, HIS175A, HIS24A, HIS24C, HIS27C, HIS5A, ILE121A, ILE151A, ILE28C, ILE58A, ILE92C, ILE9C, LEU109A, LEU142A, LYS57A, LYS95C, MET154A, MET80A, MET80C, PHE126A, PHE140A, PHE45C, PHE75A, PHE82C, PRO147A, PRO147C, PRO6A, PRO6C, PRO78A, PRO78C, PRO88C, SER155A, SER39A, SER63C, SER79A, SER79C, THR108A, THR114A, THR114C, THR176A, THR7A, THR7C, THR83C, TRP153A, TRP23A, TRP23C, TRP25A, TRP25C, TYR124A, TYR180A, TYR65C, TYR86C, TYR98C, VAL10C, VAL115C, VAL116C, VAL127A, VAL132A, VAL132C, VAL133C, VAL144A, VAL146A, VAL146C, VAL26C, VAL44A, VAL44C, VAL46C, VAL56A, VAL62A, VAL62C, VAL64C, VAL74A, VAL81A, VAL81C, VAL85C
• A-D: ALA14A, ALA2A, ARG149D, ARG15A, ARG166D, ASP11A, ASP162D, GLU12A, GLY13A, LEU163D, LEU165D, LYS135D, MET1A, PRO164D, VAL10A
• A-F: ARG149F, PRO6A
• B-C: ALA107C, ALA111B, ALA111C, ALA125C, ALA129C, ALA131B, ALA131C, ALA141C, ALA148C, ALA8B, ALA90B, ALA91B, ARG104C, ARG123C, ARG149B, ARG156C, ARG21C, ARG55C, ARG89B, ARG94B, ARG99B, ASN112B, ASN112C, ASN134B, ASN43B, ASN43C, ASN54C, ASN60B, ASN60C, ASN61B, ASN61C, ASN84B, ASN87B, ASP11B, ASP72C, ASP73C, CYS113B, CYS113C, CYS117B, CYS29B, CYS38C, CYS76C, GLN105C, GLN160C, GLN42B, GLN42C, GLN59C, GLU159C, GLU71C, GLU93B, GLU97B, GLY106C, GLY110C, GLY122C, GLY128C, GLY130B, GLY130C, GLY145B, GLY145C, GLY158C, GLY37C, GLY41B, GLY41C, GLY47B, GLY77C, HIS157C, HIS175C, HIS24B, HIS24C, HIS27B, HIS5C, ILE151C, ILE28B, ILE58C, ILE92B, ILE9B, LEU109C, LEU142C, LEU161C, LYS57C, LYS95B, MET154C, MET80B, MET80C, PHE126C, PHE140C, PHE45B, PHE75C, PHE82B, PRO147B, PRO147C, PRO6B, PRO6C, PRO78B, PRO78C, PRO88B, SER155C, SER39C, SER63B, SER79B, SER79C, THR108C, THR114B, THR114C, THR176C, THR7B, THR7C, THR83B, TRP153C, TRP23B, TRP23C, TRP25B, TRP25C, TYR124C, TYR180C, TYR65B, TYR86B, TYR98B, VAL10B, VAL115B, VAL116B, VAL127C, VAL132B, VAL132C, VAL133B, VAL144C, VAL146B, VAL146C, VAL26B, VAL44B, VAL44C, VAL46B, VAL56C, VAL62B, VAL62C, VAL64B, VAL74C, VAL81B, VAL81C, VAL85B
• B-E: ALA18B, ALA2B, ARG149E, ARG166E, GLY167E, HIS19B, ILE4B, LEU165E, MET1B, PRO6B, SER20B, THR3B
• C-F: ALA169F, ALA171F, ALA18C, ALA2C, ALA8C, ARG166F, ASN168F, ASP162F, ASP184F, GLN150F, GLU170F, GLY-1C, GLY152F, GLY167F, GLY17C, GLY185F, HIS0C, HIS19C, HIS5C, ILE151F, ILE16C, ILE22C, ILE4C, ILE9C, LEU161F, LEU163F, LEU165F, LEU182F, MET1C, PRO164F, PRO6C, SER20C, THR3C, THR7C, TRP153F, VAL10C
• D-E: ALA107E, ALA111D, ALA111E, ALA125E, ALA129E, ALA131D, ALA131E, ALA141E, ALA148E, ALA8D, ALA90D, ALA91D, ARG104E, ARG123E, ARG149D, ARG156E, ARG21E, ARG55E, ARG89D, ARG94D, ARG99D, ASN112D, ASN112E, ASN134D, ASN43D, ASN43E, ASN54E, ASN60D, ASN60E, ASN61D, ASN61E, ASN84D, ASN87D, ASP11D, ASP139E, ASP72E, ASP73E, CYS113D, CYS113E, CYS117D, CYS29D, CYS38E, CYS76E, GLN105E, GLN160E, GLN42D, GLN42E, GLN59E, GLU159E, GLU93D, GLU97D, GLY106E, GLY110D, GLY110E, GLY122E, GLY128E, GLY130D, GLY130E, GLY145D, GLY145E, GLY158E, GLY37E, GLY41D, GLY41E, GLY77E, HIS157E, HIS175E, HIS24D, HIS24E, HIS27D, HIS5E, ILE121E, ILE151E, ILE28D, ILE58E, ILE92D, ILE9D, LEU109E, LEU142E, LEU161E, LYS57E, MET154E, MET80D, MET80E, PHE126E, PHE140E, PHE45D, PHE75E, PHE82D, PRO147D, PRO147E, PRO6D, PRO6E, PRO78D, PRO78E, PRO88D, SER155E, SER39E, SER63D, SER79D, SER79E, THR108E, THR114D, THR114E, THR176E, THR7D, THR7E, THR83D, TRP153E, TRP23D, TRP23E, TRP25D, TRP25E, TYR124E, TYR180E, TYR65D, TYR86D, TYR98D, VAL10D, VAL115D, VAL116D, VAL127E, VAL132D, VAL132E, VAL133D, VAL144E, VAL146D, VAL146E, VAL26D, VAL44D, VAL44E, VAL46D, VAL56E, VAL62D, VAL62E, VAL64D, VAL74E, VAL81D, VAL81E, VAL85D
• D-F: ALA107D, ALA111D, ALA111F, ALA125D, ALA129D, ALA131D, ALA131F, ALA141D, ALA148D, ALA8F, ALA90F, ALA91F, ARG104D, ARG123D, ARG156D, ARG21D, ARG55D, ARG89F, ARG94F, ASN112D, ASN112F, ASN134F, ASN43D, ASN43F, ASN54D, ASN60D, ASN60F, ASN61D, ASN61F, ASN84F, ASN87F, ASP11F, ASP139D, ASP72D, ASP73D, CYS113D, CYS113F, CYS117F, CYS29F, CYS38D, CYS76D, GLN105D, GLN160D, GLN42D, GLN42F, GLN59D, GLU159D, GLU93F, GLU97F, GLY106D, GLY110D, GLY122D, GLY128D, GLY130D, GLY130F, GLY145D, GLY145F, GLY158D, GLY37D, GLY41D, GLY41F, GLY47F, GLY77D, HIS157D, HIS175D, HIS24D, HIS24F, HIS27F, HIS5D, ILE121D, ILE151D, ILE28F, ILE58D, ILE92F, ILE9F, LEU109D, LEU142D, LEU161D, LYS57D, MET154D, MET80D, MET80F, PHE126D, PHE140D, PHE45F, PHE75D, PHE82F, PRO147D, PRO147F, PRO6D, PRO6F, PRO78D, PRO78F, PRO88F, SER155D, SER39D, SER63F, SER79D, SER79F, THR108D, THR114D, THR114F, THR176D, THR7D, THR7F, THR83F, TRP153D, TRP23D, TRP23F, TRP25D, TRP25F, TYR124D, TYR180D, TYR65F, TYR86F, TYR98F, VAL10F, VAL115F, VAL116F, VAL127D, VAL132D, VAL132F, VAL133F, VAL144D, VAL146D, VAL146F, VAL26F, VAL44D, VAL44F, VAL46F, VAL56D, VAL62D, VAL62F, VAL64F, VAL74D, VAL81D, VAL81F, VAL85F
• E-F: ALA107F, ALA111E, ALA111F, ALA125F, ALA129F, ALA131E, ALA131F, ALA141F, ALA148F, ALA8E, ALA90E, ALA91E, ARG104F, ARG123F, ARG156F, ARG21F, ARG55F, ARG89E, ARG94E, ARG99E, ASN112E, ASN112F, ASN134E, ASN43E, ASN43F, ASN54F, ASN60E, ASN60F, ASN61E, ASN61F, ASN84E, ASN87E, ASP11E, ASP72F, ASP73F, CYS113E, CYS113F, CYS117E, CYS29E, CYS38F, CYS76F, GLN105F, GLN160F, GLN42E, GLN42F, GLN59F, GLU159F, GLU93E, GLU97E, GLY106F, GLY110F, GLY122F, GLY128F, GLY130E, GLY130F, GLY145E, GLY145F, GLY158F, GLY37F, GLY41E, GLY41F, GLY77F, HIS157F, HIS175F, HIS24E, HIS24F, HIS27E, HIS5F, ILE121F, ILE151F, ILE28E, ILE58F, ILE92E, ILE9E, LEU109F, LEU142F, LYS57F, LYS95E, MET154F, MET80E, MET80F, PHE126F, PHE140F, PHE45E, PHE75F, PHE82E, PRO147E, PRO147F, PRO6E, PRO6F, PRO78E, PRO78F, PRO88E, SER155F, SER39F, SER63E, SER79E, SER79F, THR108F, THR114E, THR114F, THR176F, THR7E, THR7F, THR83E, TRP153F, TRP23E, TRP23F, TRP25E, TRP25F, TYR124F, TYR180F, TYR65E, TYR86E, TYR98E, VAL10E, VAL115E, VAL116E, VAL127F, VAL132E, VAL132F, VAL133E, VAL144F, VAL146E, VAL146F, VAL26E, VAL44E, VAL44F, VAL46E, VAL56F, VAL62E, VAL62F, VAL64E, VAL74F, VAL81E, VAL81F, VAL85E