3N4D

crystal structure of cg10062 inactivated by(r)-oxirane-2-carboxylate

• Total interactions analyzed: 36
• Total true interactions: 17
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 123
  • Norm. En. per Res.: -4.9629
• Hub Node: D(5)

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	-84.6243	-44.9526	-417.62	-547.1969	123	24	14	16555	2	24	24
A-C	-74.8916	-66.1775	-432.284	-573.3532	122	30	14	16712	5	24	24
B-C	-89.6022	-68.8146	-450.473	-608.8898	125	24	14	16727	4	23	24
C-D	0.0	0.0	-4.0305	-4.0305	9	0	0	260	0	4	2
C-F	-26.2481	73.0678	-118.63	-71.8103	68	8	0	5077	4	41	42
D-E	-87.0956	-25.0576	-422.284	-534.4371	120	21	13	16473	0	23	26
D-F	-75.4758	-52.3975	-459.353	-587.2264	123	23	14	17251	3	24	24
D-G	0.0	0.7906	-44.9451	-44.1545	35	0	1	2216	1	26	24
D-H	0.0	8.6632	-24.6091	-15.9459	22	1	0	1077	2	12	12
D-I	-18.4009	0.0	-49.6482	-68.0491	27	7	0	2028	0	6	6
E-F	-121.8972	-48.4922	-440.044	-610.4334	123	30	13	16965	4	26	26
E-G	0.0	10.6052	-18.2335	-7.6283	14	2	0	618	0	4	4
E-I	-3.9044	-27.3406	-16.1058	-47.3507	24	0	0	1056	1	8	7
F-H	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	0	0
G-H	-85.0938	-42.719	-439.673	-567.4858	120	20	12	16412	0	22	25
G-I	-86.109	-70.8676	-435.732	-592.7085	122	29	14	16671	4	23	23
H-I	-101.4703	-74.1823	-443.708	-619.3606	126	28	14	16898	6	24	26

Interface residues

• A-B: ALA16B, ALA21B, ALA23B, ALA54A, ALA55A, ALA58A, ALA67A, ALA67B, ALA90A, ARG117B, ARG139B, ARG14B, ARG19B, ARG70B, ARG84A, ARG9A, ARG9B, ASN111B, ASN44A, ASN44B, ASN97A, ASP26B, ASP49A, CYS5B, GLN18B, GLN40B, GLN56A, GLN66A, GLN66B, GLN77A, GLN87A, GLN8A, GLU106A, GLU106B, GLU114B, GLU142B, GLU144B, GLU15B, GLU22B, GLU45A, GLU45B, GLU47A, GLU75A, GLU79A, GLU80A, GLU98A, GLU99A, GLY109B, GLY116B, GLY135B, GLY145B, HIS29B, HIS62A, ILE104A, ILE107A, ILE107B, ILE10B, ILE12B, ILE20B, ILE24B, ILE42B, ILE53A, ILE63A, ILE69A, ILE69B, LEU118B, LEU119B, LEU132B, LEU136B, LEU140B, LEU143B, LEU38B, LEU81A, LEU82A, LEU83A, LEU85A, LYS17B, LYS36B, LYS76A, LYS78A, MET112B, MET120B, PHE43B, PHE52A, PRO108B, PRO133B, PRO35B, PRO48A, PRO96A, SER110B, SER13B, SER50A, SER57A, SER7A, THR105A, THR105B, THR113B, THR25B, THR2B, THR4A, THR4B, THR68A, THR68B, THR74A, THR86A, TRP101A, TRP128B, TRP64A, TRP64B, TRP6A, TRP6B, TYR103A, TYR115B, TYR37B, TYR3B, TYR51A, VAL100A, VAL102A, VAL39B, VAL41B, VAL46A, VAL46B, VAL65A
• A-C: ALA16A, ALA21A, ALA23A, ALA54C, ALA55C, ALA58C, ALA67A, ALA67C, ALA90C, ARG117A, ARG139A, ARG14A, ARG19A, ARG70A, ARG73C, ARG84C, ARG9A, ARG9C, ASN111A, ASN44A, ASN44C, ASN97C, ASP26A, ASP49C, CYS5A, CYS5C, GLN18A, GLN40A, GLN56C, GLN66A, GLN66C, GLN77C, GLN87C, GLN8C, GLU106A, GLU106C, GLU114A, GLU142A, GLU144A, GLU15A, GLU22A, GLU45A, GLU45C, GLU47C, GLU75C, GLU79C, GLU80C, GLU98C, GLU99C, GLY109A, GLY116A, GLY145A, HIS29A, HIS62C, ILE104C, ILE107A, ILE107C, ILE10A, ILE12A, ILE20A, ILE24A, ILE42A, ILE53C, ILE63C, ILE69A, ILE69C, LEU118A, LEU119A, LEU132A, LEU136A, LEU140A, LEU143A, LEU38A, LEU81C, LEU82C, LEU83C, LEU85C, LYS17A, LYS36A, LYS76C, LYS78C, MET112A, PHE43A, PHE52C, PRO108A, PRO133A, PRO35A, PRO48C, PRO96C, SER110A, SER13A, SER50C, SER57C, SER7C, THR105A, THR105C, THR113A, THR25A, THR2A, THR4A, THR4C, THR68A, THR68C, THR86C, TRP101C, TRP128A, TRP64A, TRP64C, TRP6A, TRP6C, TYR103C, TYR115A, TYR37A, TYR3A, TYR51C, VAL100C, VAL102C, VAL39A, VAL41A, VAL46A, VAL46C, VAL65C
• B-C: ALA16C, ALA21C, ALA23C, ALA54B, ALA55B, ALA58B, ALA67B, ALA67C, ALA90B, ARG117C, ARG137C, ARG139C, ARG14C, ARG19C, ARG70C, ARG73B, ARG84B, ARG9B, ARG9C, ASN111C, ASN44B, ASN44C, ASN97B, ASP26C, ASP49B, CYS5C, GLN18C, GLN40C, GLN56B, GLN66B, GLN66C, GLN87B, GLN8B, GLU106B, GLU106C, GLU114C, GLU142C, GLU144C, GLU15C, GLU22C, GLU45B, GLU45C, GLU47B, GLU75B, GLU79B, GLU80B, GLU98B, GLU99B, GLY109C, GLY116C, GLY135C, GLY145C, HIS29C, HIS62B, ILE104B, ILE107B, ILE107C, ILE10C, ILE12C, ILE20C, ILE24C, ILE42C, ILE53B, ILE63B, ILE69B, ILE69C, LEU118C, LEU119C, LEU132C, LEU136C, LEU140C, LEU143C, LEU38C, LEU81B, LEU82B, LEU83B, LEU85B, LYS17C, LYS36C, LYS76B, LYS78B, MET112C, PHE43C, PHE52B, PRO108C, PRO133C, PRO35C, PRO48B, PRO96B, SER110C, SER13C, SER146C, SER50B, SER57B, SER59B, SER7B, THR105B, THR105C, THR113C, THR25C, THR2C, THR4B, THR4C, THR68B, THR68C, THR74B, THR86B, TRP101B, TRP128C, TRP64B, TRP64C, TRP6B, TRP6C, TYR103B, TYR115C, TYR37C, TYR3C, TYR51B, VAL100B, VAL102B, VAL39C, VAL41C, VAL46B, VAL46C, VAL65B
• C-D: ARG117D, GLU142C, GLU144C, GLY116D, GLY145C, LEU132D, LEU136D, PRO133D, SER146C
• C-F: ALA23F, ALA27F, ALA32C, ALA34C, ALA90F, ARG137C, ARG19F, ARG73C, ARG84F, ASN130C, ASN97F, ASP26F, GLN77F, GLN87F, GLU124C, GLU125C, GLU126C, GLU134C, GLU138C, GLU142C, GLU144C, GLU22F, GLU30C, GLU30F, GLU79F, GLU80F, GLU88F, GLY123C, GLY135C, GLY145C, GLY94F, HIS28F, HIS29C, HIS29F, HIS33C, HIS33F, ILE20F, ILE24F, ILE89F, ILE92F, ILE95F, LEU132C, LEU136C, LEU140C, LEU143C, LEU31F, LEU38C, LEU81F, LEU82F, LEU83F, LEU85F, LEU91F, LEU93F, LYS127C, LYS36C, LYS36F, LYS76F, PHE129C, PRO122C, PRO133C, PRO35C, PRO96F, SER131C, SER146C, THR141C, THR25F, THR86F, TYR37C
• D-E: ALA16E, ALA21E, ALA23E, ALA54D, ALA55D, ALA58D, ALA67D, ALA67E, ALA90D, ARG117E, ARG139E, ARG14E, ARG19E, ARG70E, ARG73D, ARG84D, ARG9D, ARG9E, ASN111E, ASN44D, ASN44E, ASN97D, ASP26E, ASP49D, CYS5E, GLN18E, GLN40E, GLN56D, GLN66D, GLN66E, GLN87D, GLN8D, GLU106D, GLU106E, GLU114E, GLU144E, GLU15E, GLU22E, GLU45D, GLU45E, GLU47D, GLU75D, GLU79D, GLU80D, GLU98D, GLU99D, GLY109E, GLY116E, GLY135E, HIS29E, HIS62D, ILE104D, ILE107D, ILE107E, ILE10E, ILE20E, ILE24E, ILE42E, ILE53D, ILE63D, ILE69D, ILE69E, LEU118E, LEU119E, LEU132E, LEU136E, LEU140E, LEU143E, LEU38E, LEU81D, LEU82D, LEU83D, LEU85D, LYS17E, LYS36E, LYS76D, LYS78D, MET112E, MET120E, PHE43E, PHE52D, PRO108E, PRO133E, PRO35E, PRO48D, PRO96D, SER110E, SER13E, SER50D, SER57D, SER7D, THR105D, THR105E, THR113E, THR25E, THR2E, THR4D, THR4E, THR68D, THR68E, THR74D, THR86D, TRP101D, TRP128E, TRP64D, TRP64E, TRP6D, TRP6E, TYR103D, TYR115E, TYR37E, TYR3E, TYR51D, VAL100D, VAL102D, VAL39E, VAL41E, VAL46D, VAL46E, VAL65D
• D-F: ALA16D, ALA21D, ALA23D, ALA54F, ALA55F, ALA58F, ALA67D, ALA67F, ALA90F, ARG117D, ARG139D, ARG14D, ARG19D, ARG70D, ARG84F, ARG9D, ARG9F, ASN111D, ASN44D, ASN44F, ASN97F, ASP26D, ASP49F, CYS5D, CYS5F, GLN18D, GLN40D, GLN56F, GLN66D, GLN66F, GLN87F, GLN8F, GLU106D, GLU106F, GLU114D, GLU121D, GLU142D, GLU144D, GLU15D, GLU22D, GLU45D, GLU45F, GLU47F, GLU75F, GLU79F, GLU80F, GLU98F, GLU99F, GLY109D, GLY116D, GLY145D, HIS29D, HIS62F, ILE104F, ILE107D, ILE107F, ILE10D, ILE12D, ILE20D, ILE24D, ILE42D, ILE53F, ILE63F, ILE69D, ILE69F, LEU118D, LEU119D, LEU132D, LEU136D, LEU140D, LEU143D, LEU38D, LEU81F, LEU82F, LEU83F, LEU85F, LYS17D, LYS36D, LYS76F, LYS78F, MET112D, PHE43D, PHE52F, PRO108D, PRO133D, PRO35D, PRO48F, PRO96F, SER110D, SER13D, SER50F, SER57F, SER59F, SER7F, THR105D, THR105F, THR113D, THR25D, THR2D, THR4D, THR4F, THR68D, THR68F, THR74F, THR86F, TRP101F, TRP128D, TRP64D, TRP64F, TRP6D, TRP6F, TYR103F, TYR115D, TYR37D, TYR3D, TYR51F, VAL100F, VAL102F, VAL39D, VAL41D, VAL46D, VAL46F, VAL65F
• D-G: ALA23D, ALA27D, ALA90D, ARG11G, ARG14G, ARG19D, ARG84D, ARG9G, ASN97D, ASP26D, ASP49G, GLN87D, GLU30D, GLU45G, GLU47G, GLU60G, GLU79D, GLU80D, GLU88D, ILE10G, ILE12G, ILE89D, ILE92D, LEU81D, LEU82D, LEU83D, LEU85D, LEU91D, LYS17G, LYS36D, LYS76D, PRO48G, SER13G, THR86D, VAL46G
• D-H: ALA16D, ALA23D, ARG11H, ARG14H, ARG19D, ARG9H, ASP26D, GLN8H, GLU15D, GLU22D, GLU45H, GLU47H, GLU88D, GLY94D, HIS29D, ILE10H, ILE92D, LEU91D, LYS36D, PRO48H, THR25D, VAL46H
• D-I: ALA90D, ARG11I, ARG14I, ARG9I, ASN61D, ASN97D, ASP49I, GLN87D, GLN8I, GLU45I, GLU47I, GLU88D, GLU98D, GLU99D, GLY94D, ILE10I, ILE89D, ILE92D, ILE95D, LEU91D, LEU93D, PRO48I, PRO96D, SER50I, THR86D, VAL100D, VAL46I
• E-F: ALA16F, ALA21F, ALA23F, ALA54E, ALA55E, ALA58E, ALA67E, ALA67F, ALA90E, ARG117F, ARG139F, ARG14F, ARG19F, ARG70F, ARG84E, ARG9F, ASN111F, ASN44E, ASN44F, ASN97E, ASP26F, ASP49E, CYS5E, CYS5F, GLN18F, GLN40F, GLN56E, GLN66E, GLN66F, GLN77E, GLN87E, GLN8E, GLU106E, GLU106F, GLU114F, GLU142F, GLU144F, GLU15F, GLU22F, GLU45E, GLU45F, GLU47E, GLU75E, GLU79E, GLU80E, GLU98E, GLU99E, GLY109F, GLY116F, GLY135F, GLY145F, HIS62E, ILE104E, ILE107E, ILE107F, ILE10F, ILE12F, ILE20F, ILE24F, ILE42F, ILE53E, ILE63E, ILE69E, ILE69F, LEU118F, LEU119F, LEU132F, LEU136F, LEU140F, LEU143F, LEU38F, LEU81E, LEU82E, LEU83E, LEU85E, LYS17F, LYS36F, LYS76E, LYS78E, MET112F, MET120F, PHE43F, PHE52E, PRO108F, PRO133F, PRO35F, PRO48E, PRO96E, SER110F, SER13F, SER50E, SER57E, SER59E, SER7E, THR105E, THR105F, THR113F, THR25F, THR2F, THR4E, THR4F, THR68E, THR68F, THR74E, THR86E, TRP101E, TRP128F, TRP64E, TRP64F, TRP6E, TRP6F, TYR103E, TYR115F, TYR37F, TYR3F, TYR51E, VAL100E, VAL102E, VAL39F, VAL41F, VAL46E, VAL46F, VAL65E
• E-G: ARG117E, ARG137E, ARG14G, ASN130E, GLU134E, GLU15G, GLY116E, LEU132E, LYS127E, LYS17G, PHE129E, PRO133E, SER131E, TRP128E
• E-I: ALA58I, ARG117E, ARG11I, ARG137E, ARG139E, ASN130E, ASN61I, ASP49I, GLN8I, GLU134E, GLU47I, GLU60I, GLY116E, GLY135E, ILE10I, LEU132E, LEU136E, PRO133E, PRO48I, SER131E, SER50I, SER57I, SER59I, TYR115E
• F-H: ALA55F, ARG14H
• G-H: ALA16H, ALA21H, ALA23H, ALA54G, ALA55G, ALA58G, ALA67G, ALA67H, ALA90G, ARG117H, ARG137H, ARG139H, ARG14H, ARG19H, ARG70H, ARG73G, ARG84G, ARG9G, ARG9H, ASN111H, ASN44G, ASN44H, ASN97G, ASP26H, ASP49G, CYS5H, GLN18H, GLN40H, GLN56G, GLN66G, GLN66H, GLN87G, GLN8G, GLU106G, GLU106H, GLU114H, GLU15H, GLU22H, GLU45G, GLU45H, GLU47G, GLU75G, GLU79G, GLU80G, GLU98G, GLU99G, GLY109H, GLY116H, GLY135H, HIS29H, HIS62G, ILE104G, ILE107G, ILE107H, ILE10H, ILE12H, ILE20H, ILE24H, ILE42H, ILE53G, ILE63G, ILE69G, ILE69H, LEU118H, LEU119H, LEU132H, LEU136H, LEU140H, LEU38H, LEU81G, LEU82G, LEU83G, LEU85G, LYS17H, LYS36H, LYS76G, LYS78G, MET112H, MET120H, PHE43H, PHE52G, PRO108H, PRO133H, PRO35H, PRO48G, PRO96G, SER110H, SER13H, SER50G, SER57G, SER7G, THR105G, THR105H, THR113H, THR25H, THR2H, THR4G, THR4H, THR68G, THR68H, THR74G, THR86G, TRP101G, TRP128H, TRP64G, TRP64H, TRP6G, TRP6H, TYR103G, TYR115H, TYR37H, TYR3H, TYR51G, VAL100G, VAL102G, VAL39H, VAL41H, VAL46G, VAL46H, VAL65G
• G-I: ALA16G, ALA21G, ALA23G, ALA54I, ALA55I, ALA58I, ALA67G, ALA67I, ALA90I, ARG117G, ARG139G, ARG14G, ARG19G, ARG70G, ARG84I, ARG9G, ARG9I, ASN111G, ASN44G, ASN44I, ASN97I, ASP26G, ASP49I, CYS5G, CYS5I, GLN18G, GLN40G, GLN56I, GLN66G, GLN66I, GLN87I, GLN8I, GLU106G, GLU106I, GLU114G, GLU121G, GLU142G, GLU144G, GLU15G, GLU22G, GLU45G, GLU45I, GLU47I, GLU75I, GLU79I, GLU80I, GLU98I, GLU99I, GLY109G, GLY116G, GLY135G, GLY145G, HIS29G, HIS62I, ILE104I, ILE107G, ILE107I, ILE10G, ILE20G, ILE24G, ILE42G, ILE53I, ILE63I, ILE69G, ILE69I, LEU118G, LEU119G, LEU136G, LEU140G, LEU143G, LEU38G, LEU81I, LEU82I, LEU83I, LEU85I, LYS17G, LYS36G, LYS76I, LYS78I, MET112G, MET120G, PHE43G, PHE52I, PRO108G, PRO133G, PRO35G, PRO48I, PRO96I, SER110G, SER13G, SER50I, SER57I, SER7I, THR105G, THR105I, THR113G, THR25G, THR2G, THR4G, THR4I, THR68G, THR68I, THR74I, THR86I, TRP101I, TRP128G, TRP64G, TRP64I, TRP6G, TRP6I, TYR103I, TYR115G, TYR37G, TYR3G, TYR51I, VAL100I, VAL102I, VAL39G, VAL41G, VAL46G, VAL46I, VAL65I
• H-I: ALA16I, ALA21I, ALA23I, ALA54H, ALA55H, ALA58H, ALA67H, ALA67I, ALA90H, ARG117I, ARG139I, ARG14I, ARG19I, ARG70I, ARG73H, ARG73I, ARG84H, ARG9H, ARG9I, ASN111I, ASN44H, ASN44I, ASN97H, ASP26I, ASP49H, CYS5H, CYS5I, GLN18I, GLN40I, GLN56H, GLN66H, GLN66I, GLN77H, GLN87H, GLN8H, GLU106H, GLU106I, GLU114I, GLU142I, GLU144I, GLU15I, GLU22I, GLU45H, GLU45I, GLU47H, GLU47I, GLU75H, GLU79H, GLU80H, GLU98H, GLU99H, GLY109I, GLY116I, GLY135I, GLY145I, HIS62H, ILE104H, ILE107H, ILE107I, ILE12I, ILE20I, ILE24I, ILE42I, ILE53H, ILE63H, ILE69H, ILE69I, LEU118I, LEU119I, LEU132I, LEU136I, LEU140I, LEU143I, LEU38I, LEU81H, LEU82H, LEU83H, LEU85H, LYS17I, LYS36I, LYS76H, LYS78H, MET112I, MET120I, PHE43I, PHE52H, PRO108I, PRO133I, PRO35I, PRO48H, PRO96H, SER110I, SER13I, SER50H, SER57H, SER59H, SER7H, THR105H, THR105I, THR113I, THR25I, THR2I, THR4H, THR4I, THR68H, THR68I, THR74H, THR86H, TRP101H, TRP128I, TRP64H, TRP64I, TRP6H, TRP6I, TYR103H, TYR115I, TYR37I, TYR3I, TYR51H, VAL100H, VAL102H, VAL39I, VAL41I, VAL46H, VAL46I, VAL65H