3D53

2.2 a crystal structure of inorganic pyrophosphatase from rickettsia prowazekii

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 72
  • Norm. En. per Res.: -3.8258
• 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	-24.1611	-31.6983	-189.013	-244.8724	72	6	0	7504	3	25	36
A-C	-56.7948	-12.353	-206.59	-275.7378	81	9	11	8460	0	25	23
A-E	-40.3742	-21.8568	-193.317	-255.548	74	7	10	7990	0	22	22
A-F	0.0	0.5329	-16.911	-16.3781	28	2	0	1195	0	14	15
B-D	-53.7151	-10.7012	-200.907	-265.3233	79	6	11	8259	0	24	23
B-E	0.0	1.6715	-17.9941	-16.3226	29	1	0	1193	0	14	17
B-F	-33.5151	-12.3646	-184.294	-230.1737	73	6	10	7582	0	19	21
C-D	0.0	-6.0591	-18.0384	-24.0975	28	1	0	1215	0	14	16
C-E	-54.7762	-11.9598	-197.544	-264.28	77	7	11	7879	0	20	20
C-F	-32.814	-34.0967	-193.882	-260.7927	71	8	0	7463	4	25	38
D-E	-43.6852	-33.6777	-198.096	-275.4589	72	9	0	7496	3	25	35
D-F	-55.798	-12.1532	-203.698	-271.6491	76	7	12	8259	0	21	21

Interface residues

• A-B: ARG133A, ARG133B, ARG43A, ARG43B, ASN24A, ASN24B, ASP143A, ASP143B, CYS127A, CYS127B, CYS53A, CYS53B, GLN46A, GLN46B, GLU128A, GLU128B, GLU139A, GLU139B, GLU145A, GLU145B, GLY26A, GLY26B, HIS136A, HIS136B, HIS140A, HIS140B, ILE134A, ILE134B, LEU130A, LEU130B, LEU144A, LEU144B, LYS131A, LYS131B, LYS132A, LYS132B, LYS142A, LYS142B, LYS146A, LYS146B, MET129A, MET129B, MET23A, MET23B, MET45A, MET45B, MET49A, MET49B, PHE137A, PHE137B, PHE138A, PHE138B, PHE44A, PHE44B, PRO27A, PRO27B, PRO52A, PRO52B, SER25A, SER25B, SER50A, SER50B, THR47A, THR47B, THR48A, THR48B, TYR141A, TYR141B, TYR51A, TYR51B, VAL135A, VAL135B
• A-C: ALA10A, ALA38C, ALA75A, ARG43C, ASN16A, ASN54A, ASP114A, ASP118A, ASP33C, ASP42C, CYS87A, GLN46C, GLU145C, GLU14A, GLU20C, GLU31C, GLU35C, GLY26C, GLY37C, GLY82A, GLY82C, HIS76A, HIS77A, ILE115A, ILE15A, ILE18A, ILE19A, ILE21C, ILE28C, ILE3A, ILE3C, ILE6A, ILE85A, LEU113A, LEU144C, LEU39C, LYS112A, LYS146C, LYS148C, LYS29C, LYS34C, LYS4A, LYS4C, LYS5A, LYS5C, LYS7A, LYS86A, MET23A, MET45C, PHE117A, PHE2A, PHE2C, PHE32C, PHE40C, PHE44C, PRO109A, PRO22A, PRO22C, PRO27C, PRO59A, PRO78A, PRO81A, PRO81C, SER111A, SER25C, SER36C, SER83A, THR110A, THR116A, THR47C, TYR30C, VAL108A, VAL17A, VAL41C, VAL73A, VAL74A, VAL79A, VAL79C, VAL80A, VAL80C, VAL84A
• A-E: ALA10E, ALA38A, ALA75E, ARG43A, ASN16E, ASN54E, ASP114E, ASP118E, ASP33A, ASP42A, CYS87E, GLN46A, GLU145A, GLU14E, GLU20A, GLU31A, GLU35A, GLY26A, GLY37A, GLY82A, GLY82E, HIS76E, HIS77E, ILE115E, ILE15E, ILE18E, ILE19E, ILE28A, ILE6E, ILE85E, LEU113E, LEU144A, LEU39A, LYS112E, LYS146A, LYS148A, LYS29A, LYS34A, LYS4A, LYS5E, LYS7E, LYS86E, MET23E, MET45A, PHE117E, PHE32A, PHE40A, PHE44A, PRO109E, PRO22A, PRO22E, PRO27A, PRO59E, PRO78E, PRO81A, PRO81E, SER111E, SER25A, SER36A, SER83E, THR110E, THR116E, THR47A, TYR30A, VAL108E, VAL17E, VAL41A, VAL73E, VAL74E, VAL79A, VAL79E, VAL80A, VAL80E, VAL84E
• A-F: ARG133A, ARG133F, ASN24A, ASN24F, ASP114A, ASP114F, CYS127A, CYS127F, GLU128A, GLU128F, HIS119A, HIS119F, HIS76A, HIS76F, HIS77A, HIS77F, ILE115A, ILE115F, LEU130A, LEU130F, LYS132A, LYS132F, MET129A, MET129F, MET23A, MET23F, THR116A, THR116F
• B-D: ALA10B, ALA38D, ALA75B, ARG43D, ASN16B, ASN54B, ASP114B, ASP118B, ASP33D, ASP42D, CYS87B, GLN46D, GLU145D, GLU14B, GLU20D, GLU31D, GLU35D, GLY26D, GLY37D, GLY82B, GLY82D, HIS76B, HIS77B, ILE115B, ILE15B, ILE18B, ILE19B, ILE28D, ILE3B, ILE3D, ILE6B, ILE85B, LEU113B, LEU144D, LEU39D, LYS112B, LYS146D, LYS148D, LYS29D, LYS34D, LYS4B, LYS4D, LYS5B, LYS7B, LYS86B, MET23B, MET45D, PHE117B, PHE2B, PHE2D, PHE32D, PHE40D, PHE44D, PRO109B, PRO22B, PRO22D, PRO27D, PRO59B, PRO78B, PRO81B, PRO81D, SER111B, SER25D, SER36D, SER83B, THR110B, THR116B, THR47D, TYR30D, VAL108B, VAL17B, VAL41D, VAL73B, VAL74B, VAL79B, VAL79D, VAL80B, VAL80D, VAL84B
• B-E: ARG133B, ARG133E, ASN24B, ASN24E, ASP114B, ASP114E, CYS127B, CYS127E, GLU128B, GLU128E, HIS119B, HIS119E, HIS76B, HIS76E, HIS77B, HIS77E, ILE115B, ILE115E, LEU130B, LEU130E, LYS132B, LYS132E, MET129B, MET129E, MET23B, MET23E, PHE117E, THR116B, THR116E
• B-F: ALA10F, ALA38B, ALA75F, ARG43B, ASN16F, ASN54F, ASP114F, ASP33B, ASP42B, CYS87F, GLN46B, GLU145B, GLU14F, GLU20B, GLU31B, GLU35B, GLY26B, GLY37B, GLY82B, GLY82F, HIS76F, HIS77F, ILE115F, ILE15F, ILE18F, ILE19F, ILE28B, ILE6F, ILE85F, LEU113F, LEU144B, LEU39B, LYS112F, LYS146B, LYS148B, LYS29B, LYS34B, LYS4B, LYS5F, LYS7F, LYS86F, MET23F, MET45B, PHE117F, PHE32B, PHE40B, PHE44B, PRO109F, PRO22B, PRO22F, PRO27B, PRO59F, PRO78F, PRO81B, PRO81F, SER111F, SER25B, SER36B, SER83F, THR110F, THR116F, THR47B, TYR30B, VAL108F, VAL17F, VAL41B, VAL73F, VAL74F, VAL79B, VAL79F, VAL80B, VAL80F, VAL84F
• C-D: ARG133C, ARG133D, ASN24C, ASN24D, ASP114C, ASP114D, CYS127C, CYS127D, GLU128C, GLU128D, HIS119C, HIS119D, HIS76C, HIS76D, HIS77C, HIS77D, ILE115C, ILE115D, LEU130C, LEU130D, LYS132C, LYS132D, MET129C, MET129D, MET23C, MET23D, THR116C, THR116D
• C-E: ALA10C, ALA38E, ALA75C, ARG43E, ASN16C, ASN54C, ASP114C, ASP118C, ASP33E, ASP42E, CYS87C, GLN46E, GLU145E, GLU14C, GLU20E, GLU31E, GLU35E, GLY26E, GLY37E, GLY82C, GLY82E, HIS76C, HIS77C, ILE115C, ILE15C, ILE18C, ILE19C, ILE28E, ILE3C, ILE6C, ILE85C, LEU113C, LEU144E, LEU39E, LYS112C, LYS146E, LYS148E, LYS29E, LYS34E, LYS4C, LYS5C, LYS7C, LYS86C, MET23C, MET45E, PHE117C, PHE2C, PHE32E, PHE40E, PHE44E, PRO109C, PRO22C, PRO22E, PRO27E, PRO59C, PRO78C, PRO81C, PRO81E, SER111C, SER25E, SER36E, SER83C, THR110C, THR116C, THR47E, THR48E, TYR30E, VAL108C, VAL17C, VAL41E, VAL73C, VAL74C, VAL79C, VAL79E, VAL80C, VAL80E, VAL84C
• C-F: ARG133C, ARG133F, ARG43C, ARG43F, ASN24C, ASN24F, ASP143C, ASP143F, CYS127C, CYS53C, CYS53F, GLN46C, GLN46F, GLU128C, GLU128F, GLU139C, GLU139F, GLU145C, GLU145F, GLY26C, GLY26F, HIS136C, HIS136F, HIS140C, HIS140F, ILE134C, ILE134F, LEU130C, LEU130F, LEU144C, LEU144F, LYS131C, LYS131F, LYS132C, LYS132F, LYS142C, LYS142F, LYS146C, LYS146F, MET129C, MET129F, MET23C, MET23F, MET45C, MET45F, MET49C, MET49F, PHE137C, PHE137F, PHE138C, PHE138F, PHE44C, PHE44F, PRO27C, PRO27F, PRO52C, PRO52F, SER25C, SER25F, SER50C, SER50F, THR47C, THR47F, THR48C, THR48F, TYR141C, TYR141F, TYR51C, TYR51F, VAL135C, VAL135F
• D-E: ARG133D, ARG133E, ARG43D, ARG43E, ASN24D, ASN24E, ASP143D, ASP143E, CYS127D, CYS127E, CYS53D, CYS53E, GLN46D, GLN46E, GLU128D, GLU128E, GLU139D, GLU139E, GLU145D, GLU145E, GLY26D, GLY26E, HIS136D, HIS136E, HIS140D, HIS140E, ILE134D, ILE134E, LEU130D, LEU130E, LEU144D, LEU144E, LYS131D, LYS131E, LYS132D, LYS132E, LYS142D, LYS142E, LYS146D, LYS146E, MET129D, MET129E, MET23D, MET23E, MET45D, MET45E, MET49D, MET49E, PHE137D, PHE137E, PHE138D, PHE138E, PHE44D, PHE44E, PRO27D, PRO27E, PRO52D, PRO52E, SER25D, SER25E, SER50D, SER50E, THR47D, THR47E, THR48D, THR48E, TYR141D, TYR141E, TYR51D, TYR51E, VAL135D, VAL135E
• D-F: ALA10D, ALA38F, ALA75D, ARG43F, ASN16D, ASN54D, ASP114D, ASP118D, ASP33F, ASP42F, CYS87D, GLN46F, GLU145F, GLU14D, GLU20F, GLU31F, GLU35F, GLY26F, GLY37F, GLY82D, GLY82F, HIS76D, HIS77D, ILE115D, ILE15D, ILE18D, ILE19D, ILE28F, ILE3D, ILE6D, ILE85D, LEU113D, LEU144F, LEU39F, LYS112D, LYS146F, LYS148F, LYS29F, LYS34F, LYS4D, LYS5D, LYS7D, LYS86D, MET23D, MET45F, PHE117D, PHE2D, PHE32F, PHE40F, PHE44F, PRO109D, PRO22D, PRO22F, PRO27F, PRO59D, PRO78D, PRO81D, PRO81F, SER111D, SER25F, SER36F, SER83D, THR110D, THR116D, THR47F, TYR30F, VAL108D, VAL17D, VAL41F, VAL73D, VAL74D, VAL79D, VAL79F, VAL80D, VAL80F, VAL84D