3TTH

structure of the spermidine n1-acetyltransferase (speg) from coxiella burnetii

• Total interactions analyzed: 66
• Total true interactions: 20
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 79
  • Norm. En. per Res.: -5.6913
• Hub Node: C(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	-113.1917	-7.4031	-275.044	-395.6388	79	15	4	9754	11	56	91
A-C	-24.2456	-21.6494	-140.781	-186.676	63	17	0	5897	3	40	36
B-C	0.0	39.1363	52.5755	91.7118	38	29	3	3265	0	4	19
B-D	-31.1279	-17.3085	-135.285	-183.7214	65	37	0	5581	3	37	36
C-D	-93.9914	-7.7664	-253.903	-355.6608	78	13	4	9509	11	54	86
C-E	-29.4142	-32.3698	-155.364	-217.1479	67	19	0	6213	3	38	36
C-K	0.0	0.4419	-15.7622	-15.3203	14	1	1	931	0	14	17
D-E	-4.6623	42.2484	7.3162	44.9023	34	22	2	2968	0	4	16
D-F	-35.8575	-32.2376	-135.932	-204.0271	61	10	0	5323	4	37	36
E-F	-117.1907	-43.0697	-282.44	-442.7004	82	18	4	10127	12	55	90
E-I	0.0	-1.592	-17.1595	-18.7515	14	0	1	893	0	14	17
G-H	-112.9359	-47.1437	-289.537	-449.6166	79	16	4	9994	12	55	89
G-I	-27.812	-29.2865	-124.711	-181.8095	61	9	0	5126	2	37	34
H-I	0.0	44.9293	-45.2468	-0.3175	34	19	3	3153	0	4	17
H-J	-18.0606	-26.7527	-115.495	-160.3084	64	11	1	5876	3	39	37
I-J	-115.3996	-2.8157	-276.361	-394.5762	80	15	4	9917	10	55	90
I-K	-32.9443	-30.8857	-129.066	-192.896	60	7	0	5140	3	37	35
J-K	0.0	45.6554	141.597	187.2524	32	19	1	2898	0	4	15
J-L	-31.582	-33.7276	-142.824	-208.1336	60	14	1	5663	4	37	38
K-L	-121.5052	-9.2618	-285.438	-416.205	80	21	5	10325	11	55	92

Interface residues

• A-B: ALA142A, ALA142B, ALA160A, ALA160B, ARG158A, ARG158B, ARG162A, ARG162B, ARG83A, ARG83B, ARG84A, ARG84B, ASN117A, ASN117B, ASP149A, ASP149B, ASP79A, ASP79B, GLU143A, GLU143B, GLU144A, GLU144B, GLU150A, GLU150B, GLU35A, GLU35B, GLU77A, GLU77B, GLY145A, GLY145B, HIS119A, HIS119B, HIS82A, HIS82B, ILE161A, ILE161B, ILE29A, ILE29B, ILE81A, ILE81B, LEU118A, LEU118B, LEU124A, LEU124B, LEU147A, LEU147B, LEU166A, LEU166B, LYS120A, LYS120B, LYS146A, LYS146B, LYS167A, LYS167B, PHE80A, PHE80B, PRO37A, PRO37B, SER153A, SER153B, SER56B, THR159A, THR159B, TYR122A, TYR122B, TYR151A, TYR151B, TYR152A, TYR152B, TYR157A, TYR157B, TYR164A, TYR164B, TYR32A, TYR32B, VAL148A, VAL148B, VAL165A, VAL165B
• A-C: ALA112C, ALA11C, ARG14C, ARG156A, ARG158A, ARG42A, ARG58C, ARG59C, ARG83C, ARG8C, ASN117C, ASN25A, ASP16C, ASP46A, ASP54C, GLN55C, GLU110C, GLU13C, GLU15C, GLU36A, GLU39A, GLU43A, GLU45A, GLU45C, GLU57C, GLY155A, HIS21A, HIS48A, HIS48C, HIS51A, HIS51C, HIS53C, ILE115C, ILE29A, ILE49C, ILE52C, LEU116C, LEU118C, LEU12C, LEU17C, LEU44A, LEU47A, LEU9C, LYS154A, LYS167C, LYS18A, LYS50A, PHE113C, PHE60C, PRO37A, SER10C, SER114C, SER153A, SER31A, SER40A, TRP33A, TYR111C, TYR151A, TYR152A, TYR157A, TYR32A, TYR38A, TYR41A
• B-C: ALA112B, ALA112C, ARG58B, ARG58C, ARG83B, ARG83C, ARG84B, ARG84C, ASN117B, ASN117C, ASP79B, ASP79C, GLN55B, GLN55C, HIS119B, HIS119C, HIS82B, HIS82C, ILE115B, ILE115C, ILE78B, ILE78C, ILE81B, ILE81C, LEU116B, LEU116C, LEU118B, LEU118C, LYS120B, LYS120C, LYS167B, LYS167C, LYS168B, PHE80B, PHE80C, SER114C, TYR111B, TYR111C
• B-D: ALA112B, ALA11B, ARG14B, ARG156D, ARG158D, ARG42D, ARG58B, ARG59B, ARG83B, ARG8B, ASN117B, ASN25D, ASP16B, ASP46B, ASP46D, ASP54B, GLN55B, GLU110B, GLU13B, GLU15B, GLU36D, GLU39D, GLU43D, GLU45B, GLU45D, GLU57B, GLY155D, HIS119B, HIS21D, HIS48B, HIS48D, HIS51B, HIS53B, ILE115B, ILE49B, ILE52B, LEU116B, LEU118B, LEU12B, LEU17B, LEU44B, LEU44D, LEU47D, LYS154D, LYS167B, LYS168B, LYS18D, LYS50B, LYS50D, PHE113B, PHE60B, PRO37D, SER10B, SER114B, SER153D, SER31D, SER40D, TRP33D, TYR111B, TYR151D, TYR152D, TYR157D, TYR32D, TYR38D, TYR41D
• C-D: ALA142C, ALA142D, ALA160C, ALA160D, ARG158C, ARG158D, ARG162C, ARG162D, ARG83C, ARG83D, ARG84C, ARG84D, ASN117C, ASN117D, ASP149C, ASP149D, ASP79C, ASP79D, GLU143C, GLU143D, GLU144C, GLU144D, GLU150C, GLU150D, GLU35C, GLU35D, GLU77C, GLU77D, GLY145C, GLY145D, HIS119C, HIS119D, HIS82C, HIS82D, ILE161C, ILE161D, ILE81C, ILE81D, LEU118C, LEU118D, LEU124C, LEU124D, LEU147C, LEU147D, LEU166C, LEU166D, LYS120C, LYS120D, LYS146C, LYS146D, LYS167C, LYS167D, PHE80C, PHE80D, PRO37C, PRO37D, SER153C, SER153D, SER31D, SER56D, THR159C, THR159D, TYR122C, TYR122D, TYR151C, TYR151D, TYR152C, TYR152D, TYR157C, TYR157D, TYR164C, TYR164D, TYR32C, TYR32D, VAL148C, VAL148D, VAL165C, VAL165D
• C-E: ALA112E, ALA11E, ARG14E, ARG156C, ARG158C, ARG42C, ARG58E, ARG59E, ARG83E, ARG8E, ASN117E, ASN25C, ASP149C, ASP16E, ASP46C, ASP46E, ASP54E, GLN55E, GLU110E, GLU13E, GLU15E, GLU36C, GLU39C, GLU43C, GLU45C, GLU45E, GLU57E, GLY155C, HIS21C, HIS48C, HIS48E, HIS51C, HIS51E, HIS53E, ILE115E, ILE49E, ILE52E, LEU116E, LEU118E, LEU12E, LEU17E, LEU27C, LEU44C, LEU47C, LEU9E, LYS154C, LYS167E, LYS18C, LYS50C, LYS50E, PHE113E, PHE60E, PRO37C, SER10E, SER114E, SER153C, SER28C, SER31C, SER40C, TRP33C, TYR111E, TYR151C, TYR152C, TYR157C, TYR32C, TYR38C, TYR41C
• C-K: ARG8C, ARG8K, ASN68C, ASN68K, ASP64C, ASP64K, ASP67C, ASP67K, LEU65C, LEU65K, LYS5C, LYS66C, LYS66K, LYS6C
• D-E: ALA112E, ARG58D, ARG58E, ARG83D, ARG83E, ARG84D, ASN117D, ASN117E, ASP79D, ASP79E, GLN55D, GLN55E, HIS119D, HIS119E, HIS82D, HIS82E, ILE115D, ILE115E, ILE78D, ILE78E, ILE81D, ILE81E, LEU116D, LEU116E, LEU118D, LEU118E, LYS120E, LYS167D, LYS167E, PHE80D, PHE80E, SER114E, TYR111D, TYR111E
• D-F: ALA112D, ALA11D, ARG14D, ARG156F, ARG158F, ARG42F, ARG58D, ARG59D, ARG83D, ARG8D, ASN117D, ASN25F, ASP46F, ASP54D, GLN55D, GLU110D, GLU13D, GLU15D, GLU36F, GLU39F, GLU43F, GLU45F, GLU57D, GLY155F, HIS21F, HIS48D, HIS48F, HIS51D, HIS53D, ILE115D, ILE49D, ILE52D, LEU116D, LEU118D, LEU12D, LEU17D, LEU27F, LEU44F, LEU47F, LEU9D, LYS154F, LYS167D, LYS18F, LYS50D, LYS50F, PHE113D, PHE60D, PRO37F, SER10D, SER114D, SER153F, SER31F, SER40F, TRP33F, TYR111D, TYR151F, TYR152F, TYR157F, TYR32F, TYR38F, TYR41F
• E-F: ALA142E, ALA142F, ALA160E, ALA160F, ARG158E, ARG158F, ARG162E, ARG162F, ARG83E, ARG83F, ARG84E, ARG84F, ASN117E, ASN117F, ASP149E, ASP149F, ASP79E, ASP79F, GLU143E, GLU143F, GLU144E, GLU144F, GLU150E, GLU150F, GLU35E, GLU35F, GLU77E, GLU77F, GLY145E, GLY145F, HIS119E, HIS119F, HIS82E, HIS82F, ILE121E, ILE161E, ILE161F, ILE29E, ILE81E, ILE81F, LEU118E, LEU118F, LEU124E, LEU124F, LEU147E, LEU147F, LEU166E, LEU166F, LYS120E, LYS120F, LYS146E, LYS146F, LYS167E, LYS167F, PHE80E, PHE80F, PRO37E, PRO37F, SER153E, SER153F, SER28E, SER31F, SER56E, SER56F, THR159E, THR159F, TYR122E, TYR122F, TYR151E, TYR151F, TYR152E, TYR152F, TYR157E, TYR157F, TYR164E, TYR164F, TYR32E, TYR32F, VAL148E, VAL148F, VAL165E, VAL165F
• E-I: ARG8E, ARG8I, ASN68E, ASN68I, ASP64E, ASP64I, ASP67E, ASP67I, LEU65E, LEU65I, LYS5E, LYS5I, LYS66E, LYS66I
• G-H: ALA142G, ALA142H, ALA160G, ALA160H, ARG158G, ARG158H, ARG162G, ARG162H, ARG83G, ARG83H, ARG84G, ARG84H, ASN117G, ASN117H, ASP149G, ASP149H, ASP79G, ASP79H, GLU143G, GLU143H, GLU144G, GLU144H, GLU150G, GLU150H, GLU35G, GLU35H, GLU77G, GLU77H, GLY145G, GLY145H, HIS119G, HIS119H, HIS82G, HIS82H, ILE161G, ILE161H, ILE29G, ILE81G, ILE81H, LEU118G, LEU118H, LEU124G, LEU124H, LEU147G, LEU147H, LEU166G, LEU166H, LYS120G, LYS120H, LYS146G, LYS146H, LYS167G, LYS167H, PHE80G, PHE80H, PRO37G, PRO37H, SER153G, SER153H, SER28H, SER56G, THR159G, THR159H, TYR122G, TYR122H, TYR151G, TYR151H, TYR152G, TYR152H, TYR157G, TYR157H, TYR164G, TYR164H, TYR32G, TYR32H, VAL148G, VAL148H, VAL165G, VAL165H
• G-I: ALA112I, ALA11I, ARG14I, ARG156G, ARG158G, ARG42G, ARG58I, ARG59I, ARG83I, ARG8I, ASN117I, ASN25G, ASP16I, ASP46G, ASP54I, GLN55I, GLU110I, GLU13I, GLU15I, GLU36G, GLU39G, GLU43G, GLU45G, GLY155G, HIS119I, HIS21G, HIS48G, HIS48I, HIS51I, HIS53I, ILE115I, ILE29G, ILE49I, ILE52I, LEU116I, LEU118I, LEU12I, LEU27G, LEU44G, LEU47G, LYS154G, LYS167I, LYS18G, LYS50G, PHE113I, PHE60I, PRO37G, SER10I, SER114I, SER153G, SER28G, SER31G, SER40G, TRP33G, TYR111I, TYR151G, TYR152G, TYR157G, TYR32G, TYR38G, TYR41G
• H-I: ALA112H, ALA112I, ARG58H, ARG58I, ARG83H, ARG83I, ARG84I, ASN117H, ASN117I, ASP79H, ASP79I, GLN55H, GLN55I, HIS119H, HIS119I, HIS82H, HIS82I, ILE115H, ILE115I, ILE78H, ILE78I, ILE81H, ILE81I, LEU116H, LEU116I, LEU118H, LEU118I, LYS167H, LYS168H, PHE80H, PHE80I, SER114H, TYR111H, TYR111I
• H-J: ALA112H, ALA11H, ARG14H, ARG156J, ARG158J, ARG42J, ARG58H, ARG59H, ARG83H, ARG8H, ASN117H, ASN25J, ASP16H, ASP46J, ASP54H, GLN55H, GLU110H, GLU13H, GLU15H, GLU36J, GLU39J, GLU43J, GLU45J, GLU57H, GLY155J, HIS21J, HIS48H, HIS48J, HIS51H, HIS51J, HIS53H, ILE115H, ILE29J, ILE49H, ILE52H, LEU116H, LEU118H, LEU12H, LEU17H, LEU27J, LEU44J, LEU47J, LEU9H, LYS154J, LYS167H, LYS168H, LYS18J, LYS50J, PHE113H, PHE60H, PRO37J, SER10H, SER114H, SER153J, SER28J, SER31J, SER40J, TRP33J, TYR111H, TYR151J, TYR152J, TYR157J, TYR38J, TYR41J
• I-J: ALA142I, ALA142J, ALA160I, ALA160J, ARG158I, ARG158J, ARG162I, ARG162J, ARG83I, ARG83J, ARG84I, ARG84J, ASN117I, ASN117J, ASP149I, ASP149J, ASP79I, ASP79J, GLU143I, GLU143J, GLU144I, GLU144J, GLU150I, GLU150J, GLU35I, GLU35J, GLU77I, GLU77J, GLY145I, GLY145J, HIS119I, HIS119J, HIS82I, HIS82J, ILE161I, ILE161J, ILE29I, ILE29J, ILE81I, ILE81J, LEU118I, LEU118J, LEU124I, LEU124J, LEU147I, LEU147J, LEU166I, LEU166J, LYS120I, LYS120J, LYS146I, LYS146J, LYS167I, LYS167J, PHE80I, PHE80J, PRO37I, PRO37J, SER153I, SER153J, SER28I, SER56I, THR159I, THR159J, TYR122I, TYR122J, TYR151I, TYR151J, TYR152I, TYR152J, TYR157I, TYR157J, TYR164I, TYR164J, TYR32I, TYR32J, VAL148I, VAL148J, VAL165I, VAL165J
• I-K: ALA112K, ALA11K, ARG14K, ARG156I, ARG158I, ARG42I, ARG58K, ARG59K, ARG83K, ARG8K, ASN117K, ASN25I, ASP46I, ASP54K, GLN55K, GLU110K, GLU13K, GLU15K, GLU36I, GLU39I, GLU43I, GLU45I, GLU57K, GLY155I, HIS21I, HIS48I, HIS48K, HIS51K, HIS53K, ILE115K, ILE29I, ILE49K, ILE52K, LEU116K, LEU118K, LEU12K, LEU27I, LEU44I, LEU47I, LYS154I, LYS167K, LYS18I, LYS50I, PHE113K, PHE60K, PRO37I, SER10K, SER114K, SER153I, SER28I, SER31I, SER40I, TRP33I, TYR111K, TYR151I, TYR152I, TYR157I, TYR32I, TYR38I, TYR41I
• J-K: ALA112J, ALA112K, ARG58J, ARG58K, ARG83J, ARG83K, ARG84J, ASN117J, ASN117K, ASP79J, ASP79K, GLN55J, GLN55K, HIS119J, HIS119K, HIS82J, HIS82K, ILE115J, ILE115K, ILE78J, ILE78K, ILE81J, ILE81K, LEU116J, LEU116K, LEU118J, LEU118K, LYS167J, LYS167K, PHE80J, PHE80K, TYR111K
• J-L: ALA112J, ALA11J, ARG14J, ARG156L, ARG158L, ARG42L, ARG58J, ARG59J, ARG83J, ARG8J, ASN117J, ASN25L, ASP46L, ASP54J, GLN55J, GLU110J, GLU13J, GLU15J, GLU36L, GLU39L, GLU43L, GLU45L, GLU57J, GLY155L, HIS21L, HIS48J, HIS48L, HIS51J, HIS53J, ILE115J, ILE29L, ILE49J, ILE52J, LEU116J, LEU118J, LEU12J, LEU44L, LEU47L, LYS154L, LYS167J, LYS168J, LYS18L, LYS50J, LYS50L, PHE113J, PHE60J, PRO37L, SER10J, SER114J, SER153L, SER31L, SER40L, TRP33L, TYR111J, TYR151L, TYR152L, TYR157L, TYR32L, TYR38L, TYR41L
• K-L: ALA142K, ALA142L, ALA160K, ALA160L, ARG158K, ARG158L, ARG162K, ARG162L, ARG83K, ARG83L, ARG84K, ARG84L, ASN117K, ASN117L, ASP149K, ASP149L, ASP79K, ASP79L, GLU143K, GLU143L, GLU144K, GLU144L, GLU150K, GLU150L, GLU35K, GLU35L, GLU77K, GLU77L, GLY145K, GLY145L, HIS119K, HIS119L, HIS82K, HIS82L, ILE121K, ILE161K, ILE161L, ILE29L, ILE81K, ILE81L, LEU118K, LEU118L, LEU124K, LEU124L, LEU147K, LEU147L, LEU166K, LEU166L, LYS120K, LYS120L, LYS146K, LYS146L, LYS167K, LYS167L, PHE80K, PHE80L, PRO37K, PRO37L, SER153K, SER153L, SER28K, SER56K, THR159K, THR159L, TYR122K, TYR122L, TYR151K, TYR151L, TYR152K, TYR152L, TYR157K, TYR157L, TYR164K, TYR164L, TYR32K, TYR32L, VAL148K, VAL148L, VAL165K, VAL165L