3OTW

structural and functional studies of helicobacter pylori wild-type and mutated proteins phosphopantetheine adenylyltransferase

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 108
  • Norm. En. per Res.: -4.2022
• 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	-49.6609	-52.5343	-351.641	-453.8363	108	15	15	13347	5	30	35
A-C	0.0	0.0	-48.2023	-48.2023	24	1	3	2157	0	0	0
A-D	0.0	7.351	-102.738	-95.387	57	6	5	4609	0	9	13
A-E	0.0	18.5032	-2.5787	15.9244	6	0	0	146	0	0	5
A-F	0.0	3.2176	-96.79	-93.5724	57	3	7	4525	0	10	13
B-C	0.0	7.2464	-107.07	-99.8236	57	6	7	4754	0	10	13
B-D	0.0	0.0	-42.5453	-42.5453	24	0	3	1965	0	0	0
B-E	0.0	6.1287	-99.8404	-93.7117	58	3	6	4614	0	9	13
B-F	0.0	15.4442	-3.5903	11.8539	6	0	0	161	0	0	5
C-D	0.0	18.186	-2.8221	15.3639	6	0	0	154	0	0	5
C-E	0.0	6.3271	-100.542	-94.2149	56	2	5	4550	0	9	12
C-F	-26.712	-30.1427	-357.271	-414.1257	108	10	16	13219	2	34	34
D-E	-28.6784	-29.7464	-345.379	-403.8037	107	15	16	12875	2	31	34
D-F	0.0	4.2986	-99.4056	-95.107	58	2	7	4629	0	10	13
E-F	0.0	0.0	-50.1862	-50.1862	24	0	3	2189	0	0	0

Interface residues

• A-B: ALA105A, ALA105B, ALA125A, ALA125B, ARG24A, ARG24B, ARG88A, ARG88B, ARG91A, ARG91B, ASN106A, ASN106B, ASN124A, ASN124B, ASP20A, ASP20B, ASP95A, ASP95B, GLN101A, GLN101B, GLN123A, GLN123B, GLN2A, GLN2B, GLU112A, GLU112B, GLU114A, GLU114B, GLU27A, GLU27B, GLU30A, GLU30B, GLU97A, GLU97B, GLU99A, GLU99B, GLY103A, GLY103B, GLY5A, GLY89A, GLY89B, HIS111A, HIS111B, HIS23A, HIS23B, ILE21A, ILE21B, ILE4A, ILE4B, LEU100A, LEU100B, LEU113A, LEU113B, LEU116A, LEU116B, LEU122A, LEU122B, LEU28A, LEU28B, LEU86B, LEU90A, LEU90B, LYS107A, LYS107B, LYS3A, LYS3B, LYS84A, LYS84B, MET102A, MET102B, MET119A, MET119B, MET1A, MET1B, PHE118A, PHE118B, PHE126A, PHE126B, PHE29A, PHE29B, PHE96A, PHE96B, PRO120A, PRO120B, SER108A, SER108B, SER25A, SER25B, SER26A, SER26B, SER94A, SER94B, THR115A, THR115B, THR121A, THR121B, TYR104A, TYR104B, TYR117A, TYR117B, VAL85A, VAL85B, VAL87A, VAL87B, VAL92A, VAL92B, VAL93A, VAL93B
• A-C: ALA125A, ALA125C, ARG91A, ARG91C, ASN124A, ASN124C, GLN123A, GLN123C, ILE127A, ILE127C, LEU122A, LEU122C, MET119A, MET119C, PHE126A, PHE126C, PRO120A, PRO120C, THR121A, THR121C, VAL92A, VAL92C, VAL93A, VAL93C
• A-D: ALA105A, ALA125D, ALA137D, ALA142D, ALA37A, ALA41A, ALA75A, ARG133D, ARG91D, ASN106A, ASN110A, ASN76A, ASP141D, ASP95A, ASP95D, GLN101A, GLN123D, GLU71A, GLU97A, GLU99A, GLY103A, GLY140D, GLY72A, HIS111A, HIS138D, HIS144D, HIS38A, ILE127D, ILE131D, ILE135D, ILE136D, LEU100A, LEU109A, LEU145D, LEU73A, LEU74A, LYS107A, LYS139D, LYS42A, MET102A, PHE126D, PHE70A, PHE96A, SER108A, SER128D, SER129D, SER130D, SER134D, SER143D, SER39A, SER40A, SER94D, TYR104A, TYR98A, VAL132D, VAL92D, VAL93D
• A-E: GLU97A, GLU97E, LEU100A, LEU100E, PHE96A, PHE96E
• A-F: ALA105F, ALA125A, ALA137A, ALA142A, ALA37F, ALA41F, ALA75F, ARG133A, ARG91A, ASN106F, ASN110F, ASN76F, ASP141A, ASP95A, ASP95F, GLN101F, GLN123A, GLU71F, GLU97F, GLU99F, GLY103F, GLY140A, GLY72F, HIS138A, HIS144A, HIS38F, ILE127A, ILE131A, ILE135A, ILE136A, LEU100F, LEU109F, LEU145A, LEU73F, LEU74F, LYS107F, LYS139A, LYS42F, MET102F, MET45A, PHE126A, PHE70F, PHE96F, SER108F, SER128A, SER129A, SER130A, SER134A, SER143A, SER39F, SER40F, SER94A, TYR104F, TYR98F, VAL132A, VAL92A, VAL93A
• B-C: ALA105B, ALA125C, ALA137C, ALA142C, ALA37B, ALA41B, ALA75B, ARG133C, ARG91C, ASN106B, ASN110B, ASN76B, ASP141C, ASP95B, ASP95C, GLN101B, GLN123C, GLU71B, GLU97B, GLU99B, GLY103B, GLY140C, GLY72B, HIS111B, HIS138C, HIS144C, HIS38B, ILE127C, ILE131C, ILE135C, ILE136C, LEU100B, LEU109B, LEU145C, LEU73B, LEU74B, LYS107B, LYS139C, MET102B, MET45C, PHE126C, PHE70B, PHE96B, SER108B, SER128C, SER129C, SER130C, SER134C, SER143C, SER39B, SER40B, SER94C, TYR104B, TYR98B, VAL132C, VAL92C, VAL93C
• B-D: ALA125B, ALA125D, ARG91B, ARG91D, ASN124B, ASN124D, GLN123B, GLN123D, ILE127B, ILE127D, LEU122B, LEU122D, MET119B, MET119D, PHE126B, PHE126D, PRO120B, PRO120D, THR121B, THR121D, VAL92B, VAL92D, VAL93B, VAL93D
• B-E: ALA105E, ALA125B, ALA137B, ALA142B, ALA37E, ALA41E, ALA75E, ARG133B, ARG91B, ASN106E, ASN110E, ASN76E, ASP141B, ASP95B, ASP95E, GLN101E, GLN123B, GLU71E, GLU97E, GLU99E, GLY103E, GLY140B, GLY72E, HIS111E, HIS138B, HIS144B, HIS38E, ILE127B, ILE131B, ILE135B, ILE136B, LEU100E, LEU109E, LEU122B, LEU145B, LEU73E, LEU74E, LYS107E, LYS139B, MET102E, MET45B, PHE126B, PHE70E, PHE96E, SER108E, SER128B, SER129B, SER130B, SER134B, SER143B, SER39E, SER40E, SER94B, TYR104E, TYR98E, VAL132B, VAL92B, VAL93B
• B-F: GLU97B, GLU97F, LEU100B, LEU100F, PHE96B, PHE96F
• C-D: GLU97C, GLU97D, LEU100C, LEU100D, PHE96C, PHE96D
• C-E: ALA105C, ALA125E, ALA137E, ALA142E, ALA37C, ALA41C, ALA75C, ARG133E, ARG91E, ASN106C, ASN110C, ASN76C, ASP141E, ASP95C, ASP95E, GLN101C, GLN123E, GLU71C, GLU97C, GLU99C, GLY103C, GLY140E, GLY72C, HIS111C, HIS138E, HIS144E, HIS38C, ILE127E, ILE131E, ILE135E, ILE136E, LEU100C, LEU109C, LEU145E, LEU73C, LEU74C, LYS107C, LYS139E, MET102C, PHE126E, PHE70C, PHE96C, SER108C, SER128E, SER129E, SER130E, SER134E, SER143E, SER39C, SER40C, SER94E, TYR104C, TYR98C, VAL132E, VAL92E, VAL93E
• C-F: ALA105C, ALA105F, ALA125C, ALA125F, ARG24C, ARG24F, ARG88C, ARG88F, ARG91C, ARG91F, ASN106C, ASN106F, ASN124C, ASN124F, ASP20C, ASP20F, ASP95C, ASP95F, GLN101C, GLN101F, GLN123C, GLN123F, GLN2C, GLN2F, GLU112F, GLU114C, GLU114F, GLU27C, GLU27F, GLU30C, GLU30F, GLU97C, GLU97F, GLU99C, GLU99F, GLY103C, GLY103F, GLY5C, GLY5F, GLY89C, GLY89F, HIS111C, HIS111F, HIS23C, HIS23F, ILE21C, ILE21F, ILE4C, ILE4F, LEU100C, LEU100F, LEU113C, LEU113F, LEU116C, LEU116F, LEU122C, LEU122F, LEU28C, LEU28F, LEU86C, LEU90C, LEU90F, LYS107C, LYS107F, LYS3C, LYS3F, LYS84C, LYS84F, MET102C, MET102F, MET119C, MET119F, MET1C, MET1F, PHE118C, PHE118F, PHE126C, PHE126F, PHE29C, PHE29F, PHE96C, PHE96F, PRO120C, PRO120F, SER108C, SER108F, SER25C, SER25F, SER26C, SER26F, SER94C, SER94F, THR115C, THR115F, THR121C, THR121F, TYR104C, TYR104F, TYR117C, TYR117F, VAL85C, VAL85F, VAL87C, VAL87F, VAL92C, VAL92F, VAL93C, VAL93F
• D-E: ALA105D, ALA105E, ALA125D, ALA125E, ARG24D, ARG24E, ARG88D, ARG88E, ARG91D, ARG91E, ASN106D, ASN106E, ASN124D, ASN124E, ASP20D, ASP20E, ASP95D, ASP95E, GLN101D, GLN101E, GLN123D, GLN123E, GLN2D, GLN2E, GLU112D, GLU112E, GLU114D, GLU114E, GLU27D, GLU27E, GLU30D, GLU30E, GLU97D, GLU97E, GLU99D, GLU99E, GLY103D, GLY103E, GLY89D, GLY89E, HIS111D, HIS111E, HIS23D, HIS23E, ILE21D, ILE21E, ILE4D, ILE4E, LEU100D, LEU100E, LEU113D, LEU113E, LEU116D, LEU116E, LEU122D, LEU122E, LEU28D, LEU28E, LEU86E, LEU90D, LEU90E, LYS107D, LYS107E, LYS3D, LYS3E, LYS84D, LYS84E, MET102D, MET102E, MET119D, MET119E, MET1D, MET1E, PHE118D, PHE118E, PHE126D, PHE126E, PHE29D, PHE29E, PHE96D, PHE96E, PRO120D, PRO120E, SER108D, SER108E, SER25D, SER25E, SER26D, SER26E, SER94D, SER94E, THR115D, THR115E, THR121D, THR121E, TYR104D, TYR104E, TYR117D, TYR117E, VAL85D, VAL85E, VAL87D, VAL87E, VAL92D, VAL92E, VAL93D, VAL93E
• D-F: ALA105D, ALA125F, ALA137F, ALA142F, ALA37D, ALA41D, ALA75D, ARG133F, ARG91F, ASN106D, ASN110D, ASN76D, ASP141F, ASP95D, ASP95F, GLN101D, GLN123F, GLU71D, GLU97D, GLU99D, GLY103D, GLY140F, GLY72D, HIS111D, HIS138F, HIS144F, HIS38D, ILE127F, ILE131F, ILE135F, ILE136F, LEU100D, LEU109D, LEU122F, LEU145F, LEU73D, LEU74D, LYS107D, LYS139F, LYS42D, MET102D, PHE126F, PHE70D, PHE96D, SER108D, SER128F, SER129F, SER130F, SER134F, SER143F, SER39D, SER40D, SER94F, TYR104D, TYR98D, VAL132F, VAL92F, VAL93F
• E-F: ALA125E, ALA125F, ARG91E, ARG91F, ASN124E, ASN124F, GLN123E, GLN123F, ILE127E, ILE127F, LEU122E, LEU122F, MET119E, MET119F, PHE126E, PHE126F, PRO120E, PRO120F, THR121E, THR121F, VAL92E, VAL92F, VAL93E, VAL93F