1VLH

crystal structure of phosphopantetheine adenylyltransferase (tm0741) from thermotoga maritima at 2.20 a resolution

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 104
  • Norm. En. per Res.: -3.5827
• Hub Node: A(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	-57.1269	-79.449	-236.022	-372.598	104	28	16	11473	7	27	34
A-C	-7.6513	-40.1583	-125.096	-172.9056	59	2	6	5533	2	17	18
A-D	0.0	0.0	-0.1181	-0.1181	4	0	0	25	0	0	1
A-E	-7.3022	-26.2943	-143.253	-176.8495	59	8	6	5789	1	18	21
A-F	0.0	-1.7556	-38.5463	-40.3019	29	1	1	1650	0	6	8
B-C	0.0	0.0	-0.2165	-0.2165	4	0	0	35	0	0	1
B-D	-6.6547	-47.4271	-158.25	-212.3319	60	6	7	6429	2	19	19
B-E	0.0	-0.7285	-44.2054	-44.9339	29	1	1	1808	0	6	9
B-F	-20.6552	-28.6706	-140.542	-189.8678	58	6	6	5535	2	18	20
C-D	0.0	0.2131	-40.4067	-40.1936	27	0	1	1711	0	6	9
C-E	-6.3778	-30.6079	-151.589	-188.5747	60	5	5	6021	3	18	20
C-F	-37.5014	-63.493	-238.915	-339.9094	102	14	18	11267	4	23	34
D-E	-35.6676	-53.1506	-233.671	-322.4892	104	21	17	11291	4	26	34
D-F	-6.5491	-34.0211	-135.014	-175.5842	59	6	5	5537	2	18	19
E-F	0.0	0.0	-0.1364	-0.1364	4	0	0	32	0	0	1

Interface residues

• A-B: ALA101A, ALA101B, ALA103A, ALA103B, ALA118A, ALA118B, ALA23A, ALA23B, ALA3A, ALA3B, ALA90A, ALA90B, ARG22A, ARG22B, ARG86A, ARG86B, ARG89A, ARG89B, ASP110A, ASP110B, ASP18A, ASP18B, ASP28A, ASP28B, ASP93A, ASP93B, GLN99A, GLN99B, GLU112A, GLU112B, GLU120A, GLU120B, GLU95A, GLU95B, GLU97A, GLU97B, GLY87A, GLY87B, ILE117A, ILE117B, ILE19A, ILE19B, ILE26A, ILE26B, LEU102A, LEU102B, LEU111A, LEU111B, LEU116A, LEU116B, LEU24A, LEU24B, LEU84A, LEU84B, LEU88A, LEU88B, LEU98A, LEU98B, LYS105A, LYS105B, LYS106A, LYS106B, LYS121A, LYS121B, LYS21A, LYS21B, LYS2A, LYS2B, LYS82A, LYS82B, MET100A, MET100B, MET1A, MET1B, PHE115A, PHE115B, PHE122A, PHE122B, PHE124A, PHE124B, PHE27A, PHE27B, SER109A, SER109B, SER119A, SER119B, SER123A, SER123B, SER25A, SER25B, THR113A, THR113B, THR92A, THR92B, TYR94A, TYR94B, VAL114A, VAL114B, VAL83A, VAL83B, VAL85A, VAL85B, VAL91A, VAL91B
• A-C: ALA101C, ALA103C, ALA134A, ALA90A, ARG39C, ARG89A, ASN104C, ASN37C, ASP139A, ASP74C, ASP93A, ASP93C, GLN99C, GLU120A, GLU132A, GLU142A, GLU36C, GLU95C, GLU97C, GLY137A, GLY138A, GLY70C, HIS68C, HIS69C, ILE125A, LEU102C, LEU107C, LEU129A, LEU135A, LEU71C, LEU72C, LEU98C, LYS105C, LYS106C, LYS121A, LYS131A, LYS40C, LYS77C, MET100C, PHE122A, PHE124A, PRO38C, SER123A, SER126A, SER127A, SER128A, THR141A, THR35C, THR92A, TRP143A, TYR136A, TYR94A, TYR94C, TYR96C, VAL130A, VAL133A, VAL140A, VAL73C, VAL91A
• A-D: GLU95A, GLU95D, TYR94A, TYR94D
• A-E: ALA101A, ALA103A, ALA134E, ALA90E, ARG39A, ARG89E, ASN104A, ASN37A, ASP139E, ASP74A, ASP93A, ASP93E, GLN99A, GLU120E, GLU132E, GLU142E, GLU36A, GLU95A, GLU97A, GLY137E, GLY138E, GLY70A, HIS68A, HIS69A, ILE125E, LEU102A, LEU107A, LEU129E, LEU135E, LEU71A, LEU72A, LEU98A, LYS105A, LYS106A, LYS121E, LYS131E, LYS40A, LYS41E, LYS77A, MET100A, PHE124E, PRO38A, SER123E, SER126E, SER127E, SER128E, THR141E, THR35A, THR92E, TRP143E, TYR136E, TYR94A, TYR94E, TYR96A, VAL130E, VAL133E, VAL140E, VAL73A, VAL91E
• A-F: ALA118A, ALA118F, ALA90A, ALA90F, ARG89A, ARG89F, GLU120A, GLU120F, GLU142A, GLU142F, ILE117A, ILE117F, ILE125A, ILE125F, LEU88A, LYS121A, LYS121F, PHE122A, PHE122F, PHE124A, PHE124F, SER119A, SER119F, SER123A, SER123F, TRP143A, TRP143F, VAL91A, VAL91F
• B-C: GLU95B, GLU95C, TYR94B, TYR94C
• B-D: ALA101D, ALA103D, ALA134B, ALA90B, ARG39D, ARG89B, ASN104D, ASN37D, ASP139B, ASP74D, ASP93B, ASP93D, GLN99D, GLU120B, GLU132B, GLU142B, GLU36D, GLU95D, GLU97D, GLY137B, GLY138B, GLY70D, HIS68D, HIS69D, ILE125B, LEU102D, LEU107D, LEU129B, LEU135B, LEU46D, LEU71D, LEU72D, LEU98D, LYS105D, LYS106D, LYS121B, LYS131B, LYS77D, MET100D, PHE122B, PHE124B, PRO38D, SER123B, SER126B, SER127B, SER128B, THR141B, THR35D, THR92B, TRP143B, TYR136B, TYR94B, TYR94D, TYR96D, VAL130B, VAL133B, VAL140B, VAL144B, VAL73D, VAL91B
• B-E: ALA118B, ALA118E, ALA90B, ALA90E, ARG89B, ARG89E, GLU120B, GLU120E, GLU142E, ILE117B, ILE117E, ILE125B, ILE125E, LEU88B, LEU88E, LYS121B, LYS121E, PHE122B, PHE122E, PHE124B, PHE124E, SER119B, SER119E, SER123B, SER123E, TRP143B, TRP143E, VAL91B, VAL91E
• B-F: ALA101B, ALA103B, ALA134F, ALA90F, ARG39B, ARG89F, ASN104B, ASN37B, ASP139F, ASP74B, ASP93B, ASP93F, GLN99B, GLU120F, GLU132F, GLU142F, GLU36B, GLU95B, GLU97B, GLY137F, GLY138F, GLY70B, HIS68B, HIS69B, ILE125F, LEU102B, LEU107B, LEU129F, LEU135F, LEU46B, LEU71B, LEU72B, LEU98B, LYS105B, LYS106B, LYS131F, LYS77B, MET100B, PHE122F, PHE124F, PRO38B, SER123F, SER126F, SER127F, SER128F, THR141F, THR35B, THR92F, TRP143F, TYR136F, TYR94B, TYR94F, TYR96B, VAL130F, VAL133F, VAL140F, VAL73B, VAL91F
• C-D: ALA118C, ALA118D, ALA90C, ALA90D, ARG89C, ARG89D, GLU120C, GLU120D, ILE117C, ILE117D, ILE125C, ILE125D, LEU88D, LYS121C, LYS121D, PHE122C, PHE122D, PHE124C, PHE124D, SER119C, SER119D, SER123C, SER123D, TRP143C, TRP143D, VAL91C, VAL91D
• C-E: ALA101E, ALA103E, ALA134C, ALA90C, ARG39E, ARG89C, ASN104E, ASN37E, ASP139C, ASP74E, ASP93C, ASP93E, GLN99E, GLU120C, GLU132C, GLU142C, GLU36E, GLU95E, GLU97E, GLY137C, GLY138C, GLY70E, HIS68E, HIS69E, ILE125C, LEU102E, LEU107E, LEU129C, LEU135C, LEU46E, LEU71E, LEU72E, LEU98E, LYS105E, LYS106E, LYS121C, LYS131C, LYS40E, LYS77E, MET100E, PHE124C, PRO38E, SER123C, SER126C, SER127C, SER128C, THR141C, THR35E, THR92C, TRP143C, TYR136C, TYR94C, TYR94E, TYR96E, VAL130C, VAL133C, VAL140C, VAL144C, VAL73E, VAL91C
• C-F: ALA101C, ALA101F, ALA103C, ALA103F, ALA118C, ALA118F, ALA23C, ALA23F, ALA3C, ALA3F, ALA90C, ALA90F, ARG22C, ARG22F, ARG86C, ARG86F, ARG89C, ARG89F, ASP110C, ASP110F, ASP18C, ASP18F, ASP28C, ASP93C, ASP93F, GLN99C, GLN99F, GLU112C, GLU112F, GLU120C, GLU120F, GLU95C, GLU95F, GLU97C, GLU97F, GLY87C, GLY87F, ILE117C, ILE117F, ILE19C, ILE19F, ILE26C, ILE26F, LEU102C, LEU102F, LEU111C, LEU111F, LEU116C, LEU116F, LEU24C, LEU84C, LEU84F, LEU88C, LEU88F, LEU98C, LEU98F, LYS105C, LYS105F, LYS106C, LYS106F, LYS121C, LYS121F, LYS21C, LYS21F, LYS2C, LYS2F, LYS82C, LYS82F, MET100C, MET100F, MET1C, MET1F, PHE115C, PHE115F, PHE122C, PHE122F, PHE124C, PHE124F, PHE27C, PHE27F, SER109C, SER109F, SER119C, SER119F, SER123C, SER123F, SER25C, SER25F, THR113C, THR113F, THR92C, THR92F, TYR94C, TYR94F, VAL114C, VAL114F, VAL83C, VAL83F, VAL85C, VAL85F, VAL91C, VAL91F
• D-E: ALA101D, ALA101E, ALA103D, ALA103E, ALA118D, ALA118E, ALA23D, ALA23E, ALA3D, ALA3E, ALA90D, ALA90E, ARG22D, ARG22E, ARG86D, ARG86E, ARG89D, ARG89E, ASP110D, ASP110E, ASP18D, ASP18E, ASP28D, ASP28E, ASP93D, ASP93E, GLN99D, GLN99E, GLU112D, GLU112E, GLU120D, GLU120E, GLU95D, GLU95E, GLU97D, GLU97E, GLY87D, GLY87E, ILE117D, ILE117E, ILE19D, ILE19E, ILE26D, ILE26E, LEU102D, LEU102E, LEU111D, LEU111E, LEU116D, LEU116E, LEU24D, LEU24E, LEU84D, LEU84E, LEU88D, LEU88E, LEU98D, LEU98E, LYS105D, LYS105E, LYS106D, LYS106E, LYS121D, LYS121E, LYS21D, LYS21E, LYS2D, LYS2E, LYS82D, LYS82E, MET100D, MET100E, MET1D, MET1E, PHE115D, PHE115E, PHE122D, PHE122E, PHE124D, PHE124E, PHE27D, PHE27E, SER109D, SER109E, SER119D, SER119E, SER123D, SER123E, SER25D, SER25E, THR113D, THR113E, THR92D, THR92E, TYR94D, TYR94E, VAL114D, VAL114E, VAL83D, VAL83E, VAL85D, VAL85E, VAL91D, VAL91E
• D-F: ALA101F, ALA103F, ALA134D, ALA90D, ARG39F, ARG89D, ASN104F, ASN37F, ASP139D, ASP74F, ASP93D, ASP93F, GLN99F, GLU120D, GLU132D, GLU142D, GLU36F, GLU95F, GLU97F, GLY137D, GLY138D, GLY70F, HIS68F, HIS69F, ILE125D, LEU102F, LEU107F, LEU129D, LEU135D, LEU46F, LEU71F, LEU72F, LEU98F, LYS105F, LYS106F, LYS121D, LYS131D, LYS77F, MET100F, PHE122D, PHE124D, PRO38F, SER123D, SER126D, SER127D, SER128D, THR141D, THR35F, THR92D, TRP143D, TYR136D, TYR94D, TYR94F, TYR96F, VAL130D, VAL133D, VAL140D, VAL73F, VAL91D
• E-F: GLU95E, GLU95F, TYR94E, TYR94F