2Q78

crystal structure of a thioesterase-like protein (tm0581) from thermotoga maritima msb8 at 2.20 a resolution

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 136
  • Norm. En. per Res.: -5.2364
• 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	-125.0951	-226.9869	-360.067	-712.149	136	11	12	14428	22	53	55
A-C	-29.2493	58.4569	-88.4055	-59.1979	47	6	3	4076	6	25	19
A-D	-14.9987	4.4434	-53.0815	-63.6368	32	2	0	1993	1	24	41
A-H	0.0	0.0	-6.9917	-6.9917	21	1	0	471	0	12	18
B-C	0.0	0.0	-2.0132	-2.0132	17	0	0	301	0	7	13
B-E	0.0	6.5696	-0.5083	6.0613	4	0	0	62	0	5	5
B-G	-6.5431	2.4916	-12.3973	-16.4488	22	1	0	588	0	12	17
B-H	0.0	38.8939	-83.8428	-44.9489	48	1	3	3936	4	24	18
C-D	-111.9009	-130.1575	-343.26	-585.3184	137	14	13	13928	15	54	53
C-H	0.0	18.0514	-5.5709	12.4805	10	0	0	211	0	6	6
E-F	-124.2153	-214.9095	-353.106	-692.2309	142	18	12	14342	19	57	60
E-G	-16.1224	45.0565	-80.4521	-51.518	47	4	4	3869	3	24	18
E-H	0.0	0.0	-2.2683	-2.2683	20	0	0	336	0	10	15
F-G	0.0	0.0	-1.1162	-1.1162	18	0	0	272	0	8	12
G-H	-111.4547	-164.4079	-346.927	-622.7896	136	13	11	13819	18	51	54

Interface residues

• A-B: ALA112A, ALA112B, ALA117A, ALA128A, ALA128B, ALA37A, ALA37B, ALA40A, ALA40B, ALA63A, ALA63B, ALA70A, ALA70B, ALA75A, ALA75B, ARG116A, ARG116B, ARG121A, ARG121B, ARG125A, ARG125B, ARG126A, ARG126B, ARG47A, ARG47B, ARG71A, ARG71B, ARG95A, ARG95B, ASN25A, ASN25B, ASN59A, ASN59B, ASP27A, ASP27B, ASP32A, ASP32B, ASP60A, ASP60B, GLU111A, GLU111B, GLU113A, GLU113B, GLU122A, GLU122B, GLU130A, GLU130B, GLU26A, GLU26B, GLU29A, GLU29B, GLU51A, GLU51B, GLU67A, GLU67B, GLY43A, GLY43B, HIS34A, HIS34B, HIS46A, HIS46B, HIS72A, HIS72B, ILE28A, ILE28B, ILE42A, ILE42B, LEU110A, LEU110B, LEU124A, LEU124B, LEU127A, LEU127B, LEU129A, LEU129B, LEU31A, LEU31B, LEU33A, LEU33B, LEU35A, LEU35B, LEU41A, LEU41B, LEU53B, LEU57A, LEU69A, LEU69B, LYS123B, LYS74A, LYS74B, PHE114A, PHE114B, PRO77A, PRO77B, SER39A, SER39B, SER49A, SER49B, SER54A, SER54B, THR21A, THR21B, THR38A, THR38B, THR62A, THR62B, THR68A, THR68B, TRP24A, TRP24B, TYR50A, TYR50B, TYR61A, TYR61B, VAL115A, VAL115B, VAL119A, VAL119B, VAL23A, VAL23B, VAL44A, VAL44B, VAL45A, VAL45B, VAL48A, VAL48B, VAL64A, VAL64B, VAL65A, VAL65B, VAL66A, VAL66B, VAL73A, VAL73B, VAL76A, VAL76B
• A-C: ALA117A, ALA117C, ARG116A, ARG116C, ARG95A, ARG95C, ARG99A, ARG99C, ASN94A, ASN94C, ASP3A, ASP3C, ASP5A, ASP5C, GLU113A, GLU113C, GLU67A, GLU67C, GLU8A, GLU8C, GLY90A, GLY90C, GLY93A, GLY93C, LEU69A, LEU69C, LYS97A, LYS97C, PHE114A, PHE114C, PHE4A, PHE4C, PHE98A, PHE98C, VAL115A, VAL115C, VAL66A, VAL66C, VAL88C, VAL89A, VAL89C, VAL91A, VAL91C, VAL92A, VAL92C, VAL96A, VAL96C
• A-D: ALA112D, ARG11D, ARG126A, ARG71D, ARG87D, ARG99D, ASN94A, ASP106D, ASP3A, GLU107D, GLU111D, GLU113D, GLY100D, GLY93A, HIS-1A, HIS-2A, HIS-3A, HIS-4A, HIS0A, ILE101D, LEU110D, LEU69D, LYS108D, LYS123A, LYS97D, PHE4A, PRO120A, TYR61A, VAL102D, VAL119A, VAL73D, VAL89D
• A-H: ARG126H, ARG71A, ARG87A, ARG99A, ASN94H, ASP3H, GLU111A, GLU113A, GLY93H, HIS0H, ILE118H, LEU69A, LYS108A, LYS123H, LYS97A, PHE4H, PRO120H, TYR61H, VAL119H, VAL73A, VAL89A
• B-C: ARG126C, ARG71B, ARG87B, ARG95C, ARG99B, ASN94C, ASP3C, GLU111B, GLU113B, GLY93C, HIS0C, LEU69B, LYS108B, LYS123C, LYS97B, PRO120C, VAL73B
• B-E: ASP3B, ASP3E, ASP5B, HIS0E
• B-G: ARG126B, ARG71G, ARG95B, ARG99G, ASN94B, ASP106G, ASP3B, GLU107G, GLU111G, GLY93B, HIS0B, ILE101G, ILE118B, LEU69G, LYS108G, LYS123B, LYS74G, PHE4B, PRO120B, TYR61B, VAL119B, VAL73G
• B-H: ALA117B, ALA117H, ARG116B, ARG116H, ARG95B, ARG95H, ARG99B, ARG99H, ASN94B, ASN94H, ASP3B, ASP3H, ASP5B, ASP5H, GLU113B, GLU113H, GLU67B, GLU67H, GLU8B, GLU8H, GLY90B, GLY90H, GLY93B, GLY93H, LEU69B, LEU69H, LYS97B, LYS97H, PHE114B, PHE114H, PHE4B, PHE4H, PHE98B, PHE98H, VAL115B, VAL115H, VAL66B, VAL66H, VAL88B, VAL88H, VAL89B, VAL89H, VAL91B, VAL91H, VAL92B, VAL92H, VAL96B, VAL96H
• C-D: ALA112C, ALA112D, ALA128C, ALA128D, ALA37C, ALA37D, ALA40C, ALA40D, ALA63C, ALA63D, ALA70C, ALA70D, ALA75C, ALA75D, ARG116C, ARG116D, ARG121C, ARG121D, ARG125C, ARG125D, ARG126C, ARG126D, ARG47C, ARG47D, ARG71C, ARG71D, ARG95C, ARG95D, ASN25C, ASN25D, ASN59C, ASN59D, ASP27C, ASP27D, ASP32C, ASP32D, ASP60C, ASP60D, GLU107D, GLU111C, GLU111D, GLU113C, GLU113D, GLU122C, GLU122D, GLU130C, GLU130D, GLU26C, GLU26D, GLU29C, GLU29D, GLU51C, GLU51D, GLU67C, GLU67D, GLY43C, GLY43D, HIS34C, HIS34D, HIS46C, HIS46D, HIS72C, HIS72D, ILE28C, ILE28D, ILE42C, ILE42D, LEU110C, LEU110D, LEU124C, LEU124D, LEU127C, LEU127D, LEU129C, LEU129D, LEU31C, LEU31D, LEU33C, LEU33D, LEU35C, LEU35D, LEU41C, LEU41D, LEU57C, LEU69C, LEU69D, LYS123C, LYS123D, LYS74C, LYS74D, PHE114C, PHE114D, PRO120D, PRO77C, PRO77D, SER39C, SER39D, SER49C, SER49D, SER54C, SER54D, THR21C, THR21D, THR38C, THR38D, THR62C, THR62D, THR68C, THR68D, TRP24C, TRP24D, TYR50C, TYR50D, TYR61C, TYR61D, VAL115C, VAL115D, VAL119C, VAL119D, VAL23D, VAL36D, VAL44C, VAL44D, VAL45C, VAL45D, VAL48C, VAL48D, VAL64C, VAL64D, VAL65C, VAL65D, VAL66C, VAL66D, VAL73C, VAL73D, VAL76C, VAL76D
• C-H: ASP3C, ASP3H, ASP5C, ASP5H, HIS0C, HIS0H, PHE4C, PHE4H, PHE6C, PHE6H
• E-F: ALA112E, ALA112F, ALA117F, ALA128E, ALA128F, ALA132F, ALA37E, ALA37F, ALA40E, ALA40F, ALA63E, ALA63F, ALA70E, ALA70F, ALA75E, ALA75F, ARG116E, ARG116F, ARG121E, ARG121F, ARG125E, ARG125F, ARG126E, ARG126F, ARG47E, ARG47F, ARG71E, ARG71F, ARG95E, ARG95F, ASN25E, ASN25F, ASN59E, ASN59F, ASP27E, ASP27F, ASP32E, ASP32F, ASP60F, GLU107E, GLU111E, GLU111F, GLU113E, GLU113F, GLU122E, GLU122F, GLU26E, GLU26F, GLU29E, GLU29F, GLU51E, GLU51F, GLU67E, GLU67F, GLY43E, GLY43F, HIS34E, HIS34F, HIS46E, HIS46F, HIS72E, HIS72F, ILE109E, ILE28E, ILE28F, ILE42E, ILE42F, LEU110E, LEU110F, LEU124E, LEU124F, LEU127E, LEU127F, LEU129E, LEU129F, LEU31E, LEU31F, LEU33E, LEU33F, LEU35E, LEU35F, LEU41E, LEU41F, LEU53E, LEU53F, LEU57E, LEU69E, LEU69F, LYS123E, LYS123F, LYS131F, LYS74E, LYS74F, PHE114E, PHE114F, PRO77E, PRO77F, SER104E, SER39E, SER39F, SER49E, SER49F, SER54E, SER54F, THR21E, THR21F, THR38E, THR38F, THR62E, THR62F, THR68E, THR68F, THR80E, TRP24E, TRP24F, TYR50E, TYR50F, TYR61E, TYR61F, VAL115E, VAL115F, VAL119E, VAL119F, VAL23E, VAL23F, VAL36E, VAL44E, VAL44F, VAL45E, VAL45F, VAL48E, VAL48F, VAL64E, VAL64F, VAL65E, VAL65F, VAL66E, VAL66F, VAL73E, VAL73F, VAL76E, VAL76F
• E-G: ALA117E, ALA117G, ARG116E, ARG116G, ARG95E, ARG95G, ARG99E, ASN94E, ASN94G, ASP3E, ASP3G, ASP5E, ASP5G, GLU113E, GLU113G, GLU67E, GLU67G, GLU8E, GLU8G, GLY90E, GLY90G, GLY93E, GLY93G, LEU69E, LEU69G, LYS97E, LYS97G, PHE114E, PHE114G, PHE4E, PHE4G, PHE98E, PHE98G, VAL115E, VAL115G, VAL66E, VAL66G, VAL88E, VAL88G, VAL89E, VAL89G, VAL91E, VAL91G, VAL92E, VAL92G, VAL96E, VAL96G
• E-H: ARG126E, ARG71H, ARG87H, ARG95E, ARG99H, ASN94E, ASP3E, GLU111H, GLU113H, GLY93E, HIS0E, ILE118E, LEU69H, LYS108H, LYS123E, LYS97H, PHE4E, PRO120E, VAL119E, VAL73H
• F-G: ARG126G, ARG71F, ARG87F, ARG95G, ARG99F, ASN94G, ASP3G, GLU111F, GLU113F, GLY93G, HIS0G, LEU69F, LYS108F, LYS123G, PHE4G, PRO120G, VAL119G, VAL73F
• G-H: ALA112G, ALA112H, ALA128G, ALA128H, ALA37G, ALA37H, ALA40G, ALA40H, ALA63G, ALA63H, ALA70G, ALA70H, ALA75G, ALA75H, ARG116G, ARG116H, ARG121G, ARG121H, ARG125G, ARG125H, ARG126G, ARG126H, ARG47G, ARG47H, ARG71G, ARG71H, ARG95G, ARG95H, ASN25G, ASN25H, ASN59G, ASN59H, ASP27G, ASP27H, ASP32G, ASP32H, ASP60G, ASP60H, GLU111G, GLU111H, GLU113G, GLU113H, GLU122G, GLU122H, GLU130G, GLU130H, GLU26G, GLU26H, GLU29G, GLU29H, GLU51G, GLU51H, GLU67G, GLU67H, GLY43G, GLY43H, HIS34G, HIS34H, HIS46G, HIS46H, HIS72G, HIS72H, ILE28G, ILE28H, ILE42G, ILE42H, LEU110G, LEU110H, LEU124G, LEU124H, LEU127G, LEU127H, LEU129G, LEU129H, LEU31G, LEU31H, LEU33G, LEU33H, LEU35G, LEU35H, LEU41G, LEU41H, LEU57G, LEU69G, LEU69H, LYS123G, LYS123H, LYS74G, LYS74H, PHE114G, PHE114H, PRO120H, PRO77G, PRO77H, SER39G, SER39H, SER49G, SER49H, SER54G, SER54H, THR21G, THR21H, THR38G, THR38H, THR62G, THR62H, THR68G, THR68H, TRP24G, TRP24H, TYR50G, TYR50H, TYR61G, TYR61H, VAL115G, VAL115H, VAL119G, VAL119H, VAL23G, VAL23H, VAL44G, VAL44H, VAL45G, VAL45H, VAL48G, VAL48H, VAL64G, VAL64H, VAL65G, VAL65H, VAL66G, VAL66H, VAL73G, VAL73H, VAL76G, VAL76H