1VI8

crystal structure of a putative thioesterase

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 127
  • Norm. En. per Res.: -4.1656
• 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	-107.38	-55.1753	-351.568	-514.1233	127	27	8	14201	4	25	17
A-C	0.0	40.6678	-127.106	-86.4382	65	15	6	5743	0	12	21
A-D	-4.1869	7.1505	-71.5898	-68.6262	41	5	0	3566	2	12	13
A-E	0.0	5.1815	-14.6503	-9.4688	32	0	0	996	3	23	23
B-C	0.0	23.8	-56.9114	-33.1114	42	2	1	3221	1	12	13
B-D	-7.4026	20.8022	-102.272	-88.8724	57	4	4	4849	0	12	22
C-D	-100.3909	-59.5968	-323.615	-483.6028	127	28	8	13513	4	24	15
C-E	0.0	0.0	-0.461	-0.461	9	0	0	90	0	2	3
C-F	-17.5514	-23.9189	-32.9653	-74.4355	24	1	0	1429	2	11	9
E-F	-107.5799	-59.1642	-362.288	-529.0321	127	33	8	14280	4	24	15
E-G	-6.3252	33.6109	-122.307	-95.0213	64	5	6	5366	0	12	19
E-H	-5.716	5.4623	-61.124	-61.3778	38	1	0	3278	2	12	13
F-G	-8.621	-2.1469	-67.7379	-78.5058	41	1	0	3587	2	12	14
F-H	-4.9843	24.8022	-106.933	-87.1151	58	4	2	4930	0	12	23
G-H	-102.459	-57.5526	-365.386	-525.3977	127	21	8	14316	4	24	19

Interface residues

• A-B: ALA14A, ALA14B, ALA57A, ALA57B, ALA62A, ALA62B, ALA87A, ALA87B, ARG130A, ARG130B, ARG45A, ARG45B, ARG91A, ARG91B, ASN19A, ASN19B, ASN86A, ASN86B, ASN88A, ASN88B, ASP25B, ASP43A, ASP43B, CYS127A, CYS127B, GLN48A, GLN48B, GLU17A, GLU17B, GLU63A, GLU63B, GLU84A, GLU84B, GLY16A, GLY16B, GLY18A, GLY18B, GLY22A, GLY22B, GLY51A, GLY51B, GLY55A, GLY55B, GLY56A, GLY56B, GLY66A, GLY66B, GLY82A, GLY82B, HIS54A, HIS54B, HIS89A, HIS89B, ILE26A, ILE26B, ILE65A, ILE65B, ILE85A, ILE85B, LEU12A, LEU12B, LEU131A, LEU131B, LEU24A, LEU24B, LEU52A, LEU52B, LEU53A, LEU53B, LEU61A, LEU61B, LEU83A, LEU83B, LYS47A, LYS47B, LYS79A, LYS79B, MET15A, MET15B, MET20A, MET20B, MET40A, MET40B, PHE23A, PHE23B, PHE28A, PHE28B, PHE50A, PHE50B, PRO49A, PRO49B, SER128A, SER128B, SER129A, SER129B, SER44A, SER44B, SER58A, SER58B, SER64A, SER64B, SER67A, SER67B, SER92A, SER92B, THR132A, THR132B, THR133A, THR133B, THR46A, THR46B, TYR71A, TYR71B, VAL21A, VAL21B, VAL59A, VAL59B, VAL60A, VAL60B, VAL68A, VAL68B, VAL80A, VAL80B, VAL81A, VAL81B, VAL90A, VAL90B
• A-C: ALA87A, ALA87C, ARG124A, ARG130A, ARG130C, ARG91A, ARG91C, ASN86A, ASN86C, ASN88A, ASN88C, CYS126A, CYS126C, CYS127A, CYS127C, GLN112A, GLN112C, GLN115A, GLN115C, GLU117A, GLU117C, GLU84A, GLU84C, GLY108A, GLY108C, HIS106A, HIS106C, HIS111A, HIS111C, HIS89A, HIS89C, ILE116A, ILE116C, ILE85A, ILE85C, LEU105A, LEU105C, LEU107A, LEU107C, LEU125A, LEU125C, LEU131A, LEU131C, LEU83A, LYS103A, LYS103C, PHE119C, PRO104A, PRO104C, SER128A, SER128C, SER129A, SER129C, SER92A, THR132A, THR132C, THR133A, THR133C, TRP114A, TRP114C, VAL113A, VAL113C, VAL59C, VAL90A, VAL90C
• A-D: ALA134A, ALA134D, ARG110A, ARG110D, ARG130A, ARG130D, ASN86A, ASN86D, GLN112A, GLN112D, GLU137A, GLU137D, GLU84A, GLU84D, GLY108A, GLY82A, GLY82D, HIS106A, HIS106D, HIS111A, HIS111D, ILE135A, ILE135D, ILE85A, ILE85D, LEU131A, LEU131D, LEU136A, LEU136D, LEU83A, LEU83D, SER109A, SER109D, THR132A, THR132D, THR133A, THR133D, VAL113A, VAL113D, VAL81A, VAL81D
• A-E: ALA11E, ALA14E, ARG124A, ARG5E, ARG99A, ASP33A, ASP34A, GLN115A, GLN78E, GLU10E, GLU117A, GLU121A, GLU137E, GLU29A, GLU37A, GLU75E, GLU77E, GLY123A, GLY32A, GLY76E, HIS30A, ILE31A, ILE7E, LYS103A, LYS122A, LYS4E, LYS6E, PRO104A, SER0A, THR35A, THR8E, VAL101A
• B-C: ALA134B, ALA134C, ARG110B, ARG110C, ARG130B, ARG130C, ASN86B, ASN86C, GLN112B, GLN112C, GLU137B, GLU137C, GLU84B, GLU84C, GLY108B, GLY138B, GLY82C, HIS106B, HIS106C, HIS111B, HIS111C, ILE135B, ILE135C, ILE85B, ILE85C, LEU131B, LEU131C, LEU136B, LEU136C, LEU83B, LEU83C, LYS79B, SER109B, SER109C, THR132B, THR132C, THR133B, THR133C, VAL113B, VAL113C, VAL81B, VAL81C
• B-D: ALA87B, ALA87D, ARG130B, ARG130D, ARG91B, ARG91D, ASN86B, ASN86D, ASN88B, ASN88D, CYS127B, CYS127D, GLN112B, GLN112D, GLN115B, GLN115D, GLU117B, GLU117D, GLU84B, GLU84D, GLY108B, GLY108D, HIS106B, HIS106D, HIS111B, HIS111D, HIS89B, HIS89D, ILE85B, ILE85D, LEU105B, LEU105D, LEU107B, LEU107D, LEU125B, LEU125D, LEU131B, LEU131D, LEU83B, LEU83D, PRO104B, PRO104D, SER128B, SER128D, SER129B, SER129D, SER92D, THR132B, THR132D, THR133B, THR133D, TRP114B, TRP114D, VAL113B, VAL113D, VAL90B, VAL90D
• C-D: ALA14C, ALA14D, ALA57C, ALA57D, ALA62C, ALA62D, ALA87C, ALA87D, ARG130C, ARG130D, ARG45C, ARG45D, ARG91D, ASN13C, ASN19C, ASN19D, ASN86C, ASN86D, ASN88C, ASN88D, ASP43C, ASP43D, CYS127C, CYS127D, GLN48C, GLN48D, GLU17C, GLU17D, GLU63C, GLU63D, GLU84C, GLU84D, GLY16C, GLY16D, GLY18C, GLY18D, GLY22C, GLY22D, GLY51C, GLY51D, GLY55C, GLY55D, GLY56C, GLY56D, GLY66C, GLY66D, GLY82C, GLY82D, HIS54C, HIS54D, HIS89C, HIS89D, ILE26C, ILE26D, ILE65C, ILE65D, ILE85C, ILE85D, LEU12C, LEU12D, LEU131C, LEU131D, LEU24C, LEU24D, LEU52C, LEU52D, LEU53C, LEU53D, LEU61C, LEU61D, LEU83C, LEU83D, LYS47C, LYS47D, LYS79C, LYS79D, MET15C, MET15D, MET20C, MET20D, MET40C, MET40D, PHE23C, PHE23D, PHE28C, PHE28D, PHE50C, PHE50D, PRO41C, PRO49C, PRO49D, SER128C, SER128D, SER129C, SER129D, SER44C, SER44D, SER58C, SER58D, SER64C, SER64D, SER67C, SER67D, SER92C, SER92D, THR132C, THR132D, THR133C, THR133D, THR46C, THR46D, TYR71C, TYR71D, VAL21C, VAL21D, VAL59C, VAL59D, VAL60C, VAL60D, VAL68C, VAL68D, VAL80C, VAL80D, VAL81C, VAL81D, VAL90C, VAL90D
• C-E: ASN19E, GLU117C, GLU17E, GLU77E, GLY18E, LEU1C, LYS103C, MET15E, SER0C
• C-F: ARG94F, ASP33C, ASP34C, ASP43F, GLN48F, GLU29C, GLU95F, GLY32C, GLY51F, GLY96F, HIS30C, ILE31C, LEU1C, LEU52F, LEU9C, LYS47F, LYS6C, PHE50F, PRO49F, SER0C, SER44F, THR35C, TRP3C, VAL42F
• E-F: ALA14E, ALA14F, ALA57E, ALA57F, ALA62E, ALA62F, ALA87E, ALA87F, ARG130E, ARG130F, ARG45E, ARG45F, ARG91E, ASN13F, ASN19E, ASN19F, ASN86E, ASN86F, ASN88E, ASN88F, ASP25F, ASP43E, ASP43F, CYS127E, CYS127F, GLN48E, GLN48F, GLU17E, GLU17F, GLU63E, GLU63F, GLU84E, GLU84F, GLY16E, GLY16F, GLY18E, GLY18F, GLY22E, GLY22F, GLY51E, GLY51F, GLY55E, GLY55F, GLY56E, GLY56F, GLY66E, GLY66F, GLY82E, GLY82F, HIS54E, HIS54F, HIS89E, HIS89F, ILE26E, ILE26F, ILE65E, ILE65F, ILE85E, ILE85F, LEU12E, LEU12F, LEU131E, LEU131F, LEU24E, LEU24F, LEU52E, LEU52F, LEU53E, LEU53F, LEU61E, LEU61F, LEU83E, LEU83F, LYS47E, LYS47F, LYS79E, LYS79F, MET15E, MET15F, MET20E, MET20F, MET40E, MET40F, PHE23E, PHE23F, PHE28E, PHE28F, PHE50E, PHE50F, PRO49E, PRO49F, SER128E, SER128F, SER129E, SER129F, SER44E, SER44F, SER58E, SER58F, SER64E, SER64F, SER67E, SER67F, SER92E, SER92F, THR132E, THR132F, THR133E, THR133F, THR46E, THR46F, TYR71E, TYR71F, VAL21E, VAL21F, VAL59E, VAL59F, VAL60E, VAL60F, VAL68E, VAL68F, VAL80E, VAL80F, VAL81E, VAL81F, VAL90E, VAL90F
• E-G: ALA87E, ALA87G, ARG130E, ARG130G, ARG91E, ARG91G, ASN86E, ASN86G, ASN88E, ASN88G, CYS126E, CYS126G, CYS127E, CYS127G, GLN112E, GLN112G, GLN115E, GLN115G, GLU117E, GLU117G, GLU84E, GLU84G, GLY108E, GLY108G, HIS106E, HIS106G, HIS111E, HIS111G, HIS89E, HIS89G, ILE116E, ILE116G, ILE85E, ILE85G, LEU105E, LEU105G, LEU107E, LEU107G, LEU125E, LEU125G, LEU131E, LEU131G, LEU83G, LYS103E, LYS103G, PHE119E, PHE119G, PRO104E, PRO104G, SER128E, SER128G, SER129E, SER129G, SER92G, THR132E, THR132G, THR133E, THR133G, TRP114E, TRP114G, VAL113E, VAL113G, VAL90E, VAL90G
• E-H: ALA134E, ALA134H, ARG110E, ARG110H, ARG130E, ARG130H, ASN86E, ASN86H, GLN112E, GLN112H, GLU137E, GLU137H, GLU84E, GLU84H, GLY82E, HIS106E, HIS106H, HIS111E, HIS111H, ILE135E, ILE135H, ILE85E, ILE85H, LEU131E, LEU131H, LEU136E, LEU136H, LEU83E, LEU83H, SER109E, THR132E, THR132H, THR133E, THR133H, VAL113E, VAL113H, VAL81E, VAL81H
• F-G: ALA134F, ALA134G, ARG110F, ARG110G, ARG130F, ARG130G, ASN86F, ASN86G, GLN112F, GLN112G, GLN78G, GLU137F, GLU137G, GLU84F, GLU84G, GLY108F, GLY82F, GLY82G, HIS106F, HIS106G, HIS111F, HIS111G, ILE135F, ILE135G, ILE85F, ILE85G, LEU131F, LEU131G, LEU136F, LEU136G, LEU83F, LEU83G, SER109G, THR132F, THR132G, THR133F, THR133G, VAL113F, VAL113G, VAL81F, VAL81G
• F-H: ALA87F, ALA87H, ARG124H, ARG130F, ARG130H, ARG91F, ARG91H, ASN86F, ASN86H, ASN88F, ASN88H, CYS126F, CYS126H, CYS127F, CYS127H, GLN112F, GLN112H, GLN115F, GLN115H, GLU117F, GLU117H, GLU84F, GLU84H, GLY108F, GLY108H, HIS106F, HIS106H, HIS111F, HIS111H, HIS89F, HIS89H, ILE85H, LEU105F, LEU105H, LEU107F, LEU107H, LEU125F, LEU125H, LEU131F, LEU131H, LEU83F, LEU83H, PRO104F, PRO104H, SER128F, SER128H, SER129F, SER129H, THR132F, THR132H, THR133F, THR133H, TRP114F, TRP114H, VAL113F, VAL113H, VAL90F, VAL90H
• G-H: ALA14G, ALA14H, ALA57G, ALA57H, ALA62G, ALA62H, ALA87G, ALA87H, ARG130G, ARG130H, ARG45G, ARG45H, ARG91G, ASN13H, ASN19G, ASN19H, ASN86G, ASN86H, ASN88G, ASN88H, ASP25H, ASP43G, ASP43H, CYS127G, CYS127H, GLN48G, GLN48H, GLU17G, GLU17H, GLU63G, GLU63H, GLU84G, GLU84H, GLY16G, GLY16H, GLY18G, GLY18H, GLY22G, GLY22H, GLY51G, GLY51H, GLY55G, GLY55H, GLY56G, GLY56H, GLY66H, GLY82G, GLY82H, HIS54G, HIS54H, HIS89G, HIS89H, ILE26G, ILE26H, ILE65G, ILE65H, ILE85G, ILE85H, LEU12G, LEU12H, LEU131G, LEU131H, LEU24G, LEU24H, LEU52G, LEU52H, LEU53G, LEU53H, LEU61G, LEU61H, LEU83G, LEU83H, LYS47G, LYS47H, LYS79G, LYS79H, MET15G, MET15H, MET20G, MET20H, MET40G, MET40H, PHE23G, PHE23H, PHE28G, PHE28H, PHE50G, PHE50H, PRO41G, PRO49G, PRO49H, SER128G, SER128H, SER129G, SER129H, SER44G, SER44H, SER58G, SER58H, SER64G, SER64H, SER67G, SER67H, SER92G, SER92H, THR132G, THR132H, THR133G, THR133H, THR46G, THR46H, TYR71G, TYR71H, VAL21G, VAL21H, VAL59G, VAL59H, VAL60G, VAL60H, VAL68G, VAL68H, VAL80G, VAL80H, VAL81G, VAL81H, VAL90G, VAL90H