3E1E

crystal structure of a thioesterase family protein from silicibacter pomeroyi. northeast structural genomics target sir180a

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-H
  • Int. Res.: 127
  • Norm. En. per Res.: -4.4651
• 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	-17.077	-30.7737	-100.301	-148.1517	60	17	3	5142	4	6	4
A-E	-35.3424	-92.0942	-76.2323	-203.6688	68	11	0	4768	9	30	27
A-F	0.0	25.1335	-37.8288	-12.6953	40	0	2	2337	0	4	2
A-H	-119.4184	-50.6789	-396.965	-567.0623	127	17	10	15071	2	10	12
B-D	-17.1361	-83.9175	-102.321	-203.3746	64	3	0	4825	8	30	26
B-E	-23.7741	-57.7471	-47.4383	-128.9594	52	2	0	2353	6	17	19
B-F	-122.4963	-38.3317	-402.222	-563.05	128	28	10	15426	4	10	12
B-H	0.0	23.5582	-43.1849	-19.6267	42	0	2	2518	0	4	2
C-D	-123.5409	-43.8527	-386.452	-553.8455	126	24	9	14731	4	10	12
C-E	0.0	23.5635	-38.9128	-15.3493	40	0	2	2399	0	4	2
C-G	-9.5918	-29.5325	-81.2089	-120.3332	58	9	2	4798	4	5	5
D-E	-6.6723	-31.7316	-104.231	-142.6349	60	11	2	4988	4	6	5
D-G	0.0	24.777	-41.0787	-16.3017	41	0	2	2558	0	5	2
E-G	-124.1036	-55.0971	-371.373	-550.5737	129	20	9	14529	5	10	12
F-H	-16.7339	-34.0862	-83.9236	-134.7437	60	12	2	4813	4	6	5

Interface residues

• A-B: ALA114A, ALA114B, ALA116A, ALA128A, ALA128B, ALA130A, ALA130B, ALA134A, ALA134B, ARG127B, ASN88A, ASN88B, ASN91A, ASN91B, GLU84A, GLU84B, ILE129A, ILE129B, LEU111A, LEU111B, LEU136A, LEU136B, LEU90A, LEU90B, LYS106A, LYS106B, LYS86A, LYS86B, MET132A, MET132B, PHE85A, PHE85B, PHE89A, PHE89B, PRO107A, PRO107B, PRO92A, PRO92B, THR112A, THR112B, THR115A, THR115B, THR117A, THR117B, THR131A, THR131B, THR133A, THR133B, THR135A, THR135B, VAL104A, VAL104B, VAL105A, VAL105B, VAL113A, VAL113B, VAL83A, VAL83B, VAL87A, VAL87B
• A-E: ALA102A, ALA128A, ALA5E, ALA69A, ALA70A, ALA8E, ALA99A, ALA99E, ARG101A, ARG101E, ARG122A, ARG122E, ARG127A, ARG12E, ARG27E, ARG35A, ARG97E, ASP123A, ASP123E, ASP13E, ASP29A, ASP29E, CYS39E, GLN9E, GLU103A, GLU125A, GLU125E, GLU126A, GLU126E, GLU37A, GLU37E, GLU96E, GLY124A, GLY124E, GLY34A, GLY6E, GLY95E, ILE28E, LEU31A, LEU31E, LEU32A, LEU32E, LEU38E, LEU73A, LEU90A, LYS106A, LYS10E, MET40E, PHE100E, PHE121A, PHE121E, PHE98E, PRO107A, PRO33A, PRO41E, SER72A, THR112A, THR115A, THR117A, THR30A, THR30E, TYR119A, TYR42E, TYR7A, TYR7E, VAL104A, VAL105A, VAL36A
• A-F: ALA134A, ALA134F, ALA138A, ALA138F, ARG109A, ASN88A, ASN88F, GLU84A, GLU84F, ILE140F, LEU111A, LEU111F, LEU136A, LEU136F, LEU139A, LEU139F, LEU81A, LEU81F, LYS86A, LYS86F, MET137A, MET137F, PHE85A, PHE85F, THR110A, THR110F, THR112A, THR112F, THR133A, THR133F, THR135A, THR135F, THR82A, THR82F, VAL113A, VAL113F, VAL83A, VAL83F, VAL87A, VAL87F
• A-H: ALA130A, ALA130H, ALA134A, ALA134H, ALA16A, ALA16H, ALA22A, ALA22H, ALA45A, ALA45H, ALA55A, ALA55H, ALA65A, ALA65H, ALA79A, ALA79H, ALA93A, ALA93H, ARG17A, ARG17H, ARG44A, ARG44H, ASN88A, ASN88H, ASN91A, ASN91H, ASP13A, ASP13H, ASP43A, ASP43H, ASP63A, ASP63H, GLN18A, GLN18H, GLN48A, GLN48H, GLN49A, GLN49H, GLU84A, GLU84H, GLY51A, GLY51H, GLY56A, GLY56H, GLY67A, GLY67H, HIS50A, HIS50H, HIS54A, HIS54H, ILE57A, ILE57H, LEU136A, LEU136H, LEU139A, LEU139H, LEU24A, LEU24H, LEU38A, LEU38H, LEU46A, LEU46H, LEU53A, LEU53H, LEU62A, LEU62H, LEU81A, LEU81H, LEU90A, LEU90H, LYS10A, LYS86A, LYS86H, MET132A, MET132H, MET21A, MET21H, PHE15A, PHE15H, PHE52A, PHE52H, PHE71A, PHE71H, PHE85A, PHE85H, PHE89A, PHE89H, PRO19A, PRO19H, PRO92A, PRO92H, SER14A, SER14H, SER59A, SER59H, SER64A, SER64H, THR131A, THR131H, THR133A, THR133H, THR135A, THR135H, THR23A, THR23H, THR47A, THR47H, THR60A, THR60H, THR82A, THR82H, TYR42A, TYR42H, TYR68A, TYR68H, VAL20A, VAL20H, VAL58A, VAL58H, VAL61A, VAL61H, VAL80A, VAL80H, VAL83A, VAL83H, VAL87A, VAL87H
• B-D: ALA102D, ALA128D, ALA5B, ALA69D, ALA70D, ALA8B, ALA99B, ALA99D, ARG101B, ARG101D, ARG122B, ARG127D, ARG12B, ARG27B, ARG35D, ARG97B, ASP123B, ASP123D, ASP13B, ASP29B, ASP29D, CYS39B, GLN9B, GLU103D, GLU125B, GLU125D, GLU126B, GLU126D, GLU37B, GLU37D, GLU96B, GLY108D, GLY124B, GLY124D, GLY34D, GLY6B, GLY95B, ILE28B, LEU31B, LEU31D, LEU32B, LEU32D, LEU38B, LEU73D, LYS106D, MET40B, PHE121B, PHE121D, PHE98B, PRO107D, PRO33D, PRO41B, SER72D, THR112D, THR115D, THR117D, THR30B, THR30D, TYR119D, TYR42B, TYR7D, VAL104D, VAL105D, VAL36D
• B-E: ALA102B, ALA102E, ALA114B, ALA128B, ALA128E, ALA69B, ARG101B, ARG101E, ARG127B, ARG127E, ARG35B, ARG35E, ARG3B, ASN91B, GLU103B, GLU103E, GLU125E, GLU126B, GLU126E, GLU1E, GLU37B, GLU37E, GLY34B, GLY34E, LEU32B, LEU32E, LEU73B, LEU73E, LYS106B, LYS106E, PHE4B, PRO107B, PRO107E, PRO2B, PRO2E, PRO33B, PRO33E, THR115B, THR115E, THR117B, THR117E, THR30B, THR30E, TYR119B, TYR119E, TYR7B, TYR7E, VAL104B, VAL104E, VAL105B, VAL105E, VAL113B
• B-F: ALA130B, ALA134B, ALA134F, ALA16B, ALA16F, ALA22B, ALA22F, ALA45B, ALA45F, ALA55B, ALA55F, ALA65B, ALA65F, ALA79B, ALA79F, ALA93B, ALA93F, ARG17B, ARG17F, ARG44B, ARG44F, ASN88B, ASN88F, ASN91B, ASN91F, ASP13B, ASP13F, ASP43B, ASP43F, ASP63B, ASP63F, GLN18B, GLN18F, GLN48B, GLN48F, GLN49B, GLN49F, GLU84B, GLU84F, GLY141F, GLY51B, GLY51F, GLY56B, GLY56F, GLY67B, GLY67F, HIS50B, HIS50F, HIS54B, HIS54F, ILE57B, ILE57F, LEU136B, LEU136F, LEU139B, LEU139F, LEU24B, LEU24F, LEU38B, LEU38F, LEU46B, LEU46F, LEU53B, LEU53F, LEU62B, LEU62F, LEU81B, LEU81F, LEU90B, LEU90F, LYS10B, LYS10F, LYS86B, LYS86F, MET132B, MET132F, MET21B, MET21F, PHE15B, PHE15F, PHE52B, PHE52F, PHE71B, PHE71F, PHE85B, PHE85F, PHE89B, PHE89F, PRO19B, PRO19F, PRO92B, PRO92F, SER14B, SER14F, SER59B, SER59F, SER64B, SER64F, THR131B, THR131F, THR133B, THR133F, THR135B, THR135F, THR23B, THR23F, THR47B, THR47F, THR60B, THR60F, THR82B, THR82F, TYR42B, TYR42F, TYR68B, TYR68F, VAL20B, VAL20F, VAL58B, VAL58F, VAL61B, VAL61F, VAL80B, VAL80F, VAL83B, VAL83F, VAL87B, VAL87F
• B-H: ALA134B, ALA134H, ALA138B, ALA138H, ARG109B, ASN88B, ASN88H, GLU84B, GLU84H, GLY108H, ILE140B, LEU111B, LEU111H, LEU136B, LEU136H, LEU139B, LEU139H, LEU81B, LEU81H, LYS106H, LYS86B, LYS86H, MET137B, MET137H, PHE85B, PHE85H, THR110B, THR110H, THR112B, THR112H, THR133B, THR133H, THR135B, THR135H, THR82B, THR82H, VAL113B, VAL113H, VAL83B, VAL83H, VAL87B, VAL87H
• C-D: ALA130C, ALA130D, ALA134C, ALA134D, ALA16C, ALA16D, ALA22C, ALA22D, ALA45C, ALA45D, ALA55C, ALA55D, ALA65C, ALA65D, ALA79C, ALA79D, ALA93C, ALA93D, ARG17C, ARG17D, ARG44C, ARG44D, ASN88C, ASN88D, ASN91C, ASN91D, ASP13C, ASP13D, ASP43C, ASP43D, ASP63C, ASP63D, GLN18C, GLN18D, GLN48C, GLN48D, GLN49C, GLN49D, GLU84C, GLU84D, GLY51C, GLY51D, GLY56C, GLY56D, GLY67C, GLY67D, HIS50C, HIS50D, HIS54C, HIS54D, ILE57C, ILE57D, LEU136C, LEU136D, LEU139C, LEU139D, LEU24C, LEU24D, LEU38C, LEU38D, LEU46C, LEU46D, LEU53C, LEU53D, LEU62C, LEU62D, LEU81C, LEU81D, LEU90C, LEU90D, LYS86C, LYS86D, MET132C, MET132D, MET21C, MET21D, PHE15C, PHE15D, PHE52C, PHE52D, PHE71C, PHE71D, PHE85C, PHE85D, PHE89C, PHE89D, PRO19C, PRO19D, PRO92C, PRO92D, SER14C, SER14D, SER59C, SER59D, SER64C, SER64D, THR131C, THR131D, THR133C, THR133D, THR135C, THR135D, THR23C, THR23D, THR47C, THR47D, THR60C, THR60D, THR82C, THR82D, TYR42C, TYR42D, TYR68C, TYR68D, VAL20C, VAL20D, VAL58C, VAL58D, VAL61C, VAL61D, VAL80C, VAL80D, VAL83C, VAL83D, VAL87C, VAL87D
• C-E: ALA134C, ALA134E, ALA138C, ALA138E, ARG109C, ARG109E, ASN88C, ASN88E, GLU84C, GLU84E, LEU111C, LEU111E, LEU136C, LEU136E, LEU139E, LEU81C, LEU81E, LYS106C, LYS86C, LYS86E, MET137C, MET137E, PHE85C, PHE85E, THR110C, THR110E, THR112C, THR112E, THR133C, THR133E, THR135C, THR135E, THR82C, THR82E, VAL113C, VAL113E, VAL83C, VAL83E, VAL87C, VAL87E
• C-G: ALA114C, ALA114G, ALA116G, ALA128C, ALA128G, ALA130C, ALA130G, ALA134C, ALA134G, ARG127C, ARG127G, ASN88C, ASN88G, ASN91C, ASN91G, GLU84C, GLU84G, GLY108C, ILE129C, ILE129G, LEU111C, LEU111G, LEU136C, LEU136G, LEU90C, LEU90G, LYS106C, LYS106G, LYS86C, LYS86G, MET132C, MET132G, PHE85C, PHE85G, PHE89C, PHE89G, PRO107C, PRO92C, PRO92G, THR112C, THR112G, THR115C, THR115G, THR117C, THR117G, THR131C, THR131G, THR133C, THR133G, THR135C, THR135G, VAL105C, VAL105G, VAL113C, VAL113G, VAL83C, VAL87C, VAL87G
• D-E: ALA114D, ALA114E, ALA116D, ALA128D, ALA128E, ALA130D, ALA130E, ALA134D, ALA134E, ARG127D, ARG127E, ASN88D, ASN88E, ASN91D, ASN91E, GLU84D, GLU84E, GLY108D, ILE129D, ILE129E, LEU111D, LEU111E, LEU136D, LEU136E, LEU90D, LEU90E, LYS106D, LYS106E, LYS86D, LYS86E, MET132D, MET132E, PHE85D, PHE85E, PHE89D, PHE89E, PRO107D, PRO107E, PRO92D, PRO92E, THR112D, THR112E, THR115D, THR115E, THR117D, THR117E, THR131D, THR131E, THR133D, THR133E, THR135D, THR135E, VAL105D, VAL105E, VAL113D, VAL113E, VAL83D, VAL83E, VAL87D, VAL87E
• D-G: ALA134D, ALA134G, ALA138D, ALA138G, ARG109D, ARG109G, ASN88D, ASN88G, GLU84D, GLU84G, ILE140D, LEU111D, LEU111G, LEU136D, LEU136G, LEU139D, LEU139G, LEU81D, LEU81G, LYS86D, LYS86G, MET137D, MET137G, PHE85D, PHE85G, THR110D, THR110G, THR112D, THR112G, THR133D, THR133G, THR135D, THR135G, THR82D, THR82G, VAL113D, VAL113G, VAL83D, VAL83G, VAL87D, VAL87G
• E-G: ALA130E, ALA130G, ALA134E, ALA134G, ALA16E, ALA16G, ALA22E, ALA22G, ALA45E, ALA45G, ALA55E, ALA55G, ALA65E, ALA65G, ALA79E, ALA79G, ALA93E, ALA93G, ARG17E, ARG17G, ARG44E, ARG44G, ASN88E, ASN88G, ASN91E, ASN91G, ASP13E, ASP13G, ASP43E, ASP43G, ASP63E, ASP63G, GLN18E, GLN18G, GLN48E, GLN48G, GLN49E, GLN49G, GLU84E, GLU84G, GLY141G, GLY51E, GLY51G, GLY56E, GLY56G, GLY67E, GLY67G, HIS50E, HIS50G, HIS54E, HIS54G, ILE57E, ILE57G, LEU136E, LEU136G, LEU139E, LEU139G, LEU24E, LEU24G, LEU38E, LEU38G, LEU46E, LEU46G, LEU53E, LEU53G, LEU62E, LEU62G, LEU81E, LEU81G, LEU90E, LEU90G, LYS10G, LYS86E, LYS86G, MET132E, MET132G, MET21E, MET21G, PHE15E, PHE15G, PHE52E, PHE52G, PHE71E, PHE71G, PHE85E, PHE85G, PHE89E, PHE89G, PRO19E, PRO19G, PRO92E, PRO92G, SER14E, SER14G, SER59E, SER59G, SER64E, SER64G, THR131E, THR131G, THR133E, THR133G, THR135E, THR135G, THR23E, THR23G, THR47E, THR47G, THR60E, THR60G, THR82E, THR82G, TYR42E, TYR42G, TYR68E, TYR68G, VAL11G, VAL20E, VAL20G, VAL58E, VAL58G, VAL61E, VAL61G, VAL80E, VAL80G, VAL83E, VAL83G, VAL87E, VAL87G
• F-H: ALA114F, ALA114H, ALA128F, ALA128H, ALA130F, ALA130H, ALA134F, ALA134H, ARG127F, ARG127H, ASN88F, ASN88H, ASN91F, ASN91H, GLU84F, GLU84H, GLY108H, ILE129F, ILE129H, LEU111F, LEU111H, LEU136F, LEU136H, LEU90F, LEU90H, LYS106F, LYS106H, LYS86F, LYS86H, MET132F, MET132H, PHE85F, PHE85H, PHE89F, PHE89H, PRO107F, PRO107H, PRO92F, PRO92H, THR112F, THR112H, THR115F, THR115H, THR117F, THR117H, THR131F, THR131H, THR133F, THR133H, THR135F, THR135H, VAL104H, VAL105F, VAL105H, VAL113F, VAL113H, VAL83F, VAL83H, VAL87F, VAL87H