3SW5

crystal structure of inorganic pyrophosphatase from bartonella henselae

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: C-E
  • Int. Res.: 72
  • Norm. En. per Res.: -3.5941
• 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	-43.582	-28.0873	-182.581	-254.2502	73	7	5	7350	3	21	28
A-C	-44.5629	5.6645	-203.062	-241.9605	76	5	11	7992	0	13	15
A-D	0.0	0.0	-0.0057	-0.0057	2	0	0	5	0	0	0
A-E	-2.3208	0.0	-82.0969	-84.4177	57	3	0	3905	0	4	8
A-F	-34.926	6.0058	-194.442	-223.3623	75	7	9	7723	0	12	16
B-C	0.0	0.0	-0.0055	-0.0055	2	0	0	5	0	0	0
B-D	-46.1317	5.1985	-195.263	-236.1963	76	7	10	7713	0	12	16
B-E	-35.7124	0.0	-186.953	-222.6654	76	7	11	7547	0	12	16
B-F	0.0	0.0	-78.3642	-78.3642	57	2	0	3812	0	4	7
C-D	0.0	0.0	-82.6241	-82.6241	58	2	0	3908	0	4	7
C-E	-46.777	-25.9901	-186.005	-258.7721	72	8	5	7439	2	22	28
C-F	-44.5271	5.2585	-195.358	-234.6266	76	5	10	7709	0	12	15
D-E	-53.7085	5.9245	-196.689	-244.473	76	11	10	7655	0	12	16
D-F	-47.3245	-28.1736	-187.768	-263.2662	74	7	5	7486	4	21	28
E-F	0.0	0.0	-0.0055	-0.0055	2	0	0	5	0	0	0

Interface residues

• A-B: ASP144A, ASP144B, GLN134A, GLN134B, GLN27A, GLN27B, GLU129A, GLU129B, GLU136A, GLU136B, GLU140A, GLU140B, GLU146A, GLU146B, GLY25A, GLY25B, GLY26A, GLY26B, GLY54A, GLY54B, HIS137A, HIS137B, HIS141A, HIS141B, ILE130A, ILE130B, ILE135A, ILE135B, LEU132A, LEU132B, LEU145A, LEU145B, LEU24A, LEU24B, LEU46A, LEU46B, LEU73B, LYS133A, LYS133B, LYS143A, LYS143B, MET50A, MET50B, PHE138A, PHE138B, PHE139A, PHE139B, PHE45A, PHE45B, PRO147A, PRO147B, PRO28A, PRO28B, PRO53A, PRO53B, PRO79A, PRO79B, SER49A, SER49B, THR131A, THR131B, THR48A, THR48B, THR77A, THR77B, TYR142A, TYR142B, TYR47A, TYR47B, TYR52A, TYR52B, VAL51A, VAL51B
• A-C: ALA39C, ALA7A, ARG117A, ARG44C, ARG78A, ASN119A, ASN17A, ASN2A, ASN55A, ASN76A, ASN87A, ASP34C, ASP43C, CYS84A, CYS84C, GLN116A, GLN27C, GLU146C, GLU21C, GLU32C, GLU5A, GLY26C, GLY38C, GLY83A, GLY83C, GLY9A, ILE109A, ILE19A, ILE29C, ILE3A, ILE6A, ILE74A, ILE86A, LEU114A, LEU145C, LEU24A, LEU40C, LEU46C, LEU80A, LEU80C, LEU81A, LEU81C, LYS113A, LYS30C, LYS35C, LYS36C, LYS4A, MET33A, MET50C, PHE41C, PHE45C, PRO110A, PRO112A, PRO147C, PRO28C, PRO60A, PRO79A, PRO82A, PRO82C, SER23C, SER37C, SER49C, THR111A, THR115A, THR48C, THR77A, TYR118A, TYR31C, TYR47C, VAL18A, VAL20A, VAL22C, VAL42C, VAL51C, VAL85A, VAL88A
• A-D: GLN27A, GLN27D
• A-E: ARG117A, ARG117E, ARG78A, ARG78E, ASN119A, ASN119E, ASN120A, ASN120E, ASN76E, ASP126A, ASP126E, CYS75A, CYS75E, GLN116A, GLN116E, GLN134A, GLN134E, GLU129A, GLU129E, GLY25A, GLY25E, GLY26A, GLY26E, ILE121A, ILE121E, ILE130A, ILE130E, ILE135A, ILE135E, LEU127A, LEU127E, LEU132A, LEU132E, LEU24A, LEU24E, LYS133A, LYS133E, PRO128A, PRO128E, PRO53A, PRO53E, PRO79A, PRO79E, THR115A, THR115E, THR125A, THR125E, THR131A, THR131E, THR77A, THR77E, TYR118A, TYR118E, TYR52A, TYR52E, VAL51A, VAL51E
• A-F: ALA39A, ALA7F, ARG117F, ARG44A, ARG78F, ASN119F, ASN17F, ASN55F, ASN76F, ASN87F, ASP34A, ASP43A, CYS84A, CYS84F, GLN116F, GLN27A, GLU146A, GLU21A, GLU32A, GLU5F, GLY26A, GLY38A, GLY83A, GLY83F, GLY9F, ILE109F, ILE19F, ILE29A, ILE3F, ILE6F, ILE74F, ILE86F, LEU114F, LEU145A, LEU24F, LEU40A, LEU46A, LEU80A, LEU80F, LEU81A, LEU81F, LYS113F, LYS30A, LYS35A, LYS36A, LYS4F, MET33F, MET50A, PHE41A, PHE45A, PRO110F, PRO112F, PRO147A, PRO28A, PRO60F, PRO79F, PRO82A, PRO82F, SER23A, SER37A, SER49A, THR111F, THR115F, THR48A, THR77F, TYR118F, TYR31A, TYR47A, VAL18F, VAL20F, VAL22A, VAL42A, VAL51A, VAL85F, VAL88F
• B-C: GLN27B, GLN27C
• B-D: ALA39D, ALA7B, ARG117B, ARG44D, ARG78B, ASN119B, ASN17B, ASN55B, ASN76B, ASN87B, ASP34D, ASP43D, CYS84B, CYS84D, GLN116B, GLN27D, GLU146D, GLU21D, GLU32D, GLU5B, GLY26D, GLY38D, GLY83B, GLY83D, GLY9B, HIS61B, ILE109B, ILE19B, ILE29D, ILE3B, ILE6B, ILE74B, ILE86B, LEU114B, LEU145D, LEU24B, LEU40D, LEU46D, LEU80B, LEU81B, LEU81D, LYS113B, LYS30D, LYS35D, LYS36D, LYS4B, MET33B, MET50D, PHE41D, PHE45D, PRO110B, PRO112B, PRO147D, PRO28D, PRO60B, PRO79B, PRO82B, PRO82D, SER23B, SER23D, SER37D, SER49D, THR111B, THR115B, THR48D, THR77B, TYR118B, TYR31D, TYR47D, VAL18B, VAL20B, VAL22D, VAL42D, VAL51D, VAL85B, VAL88B
• B-E: ALA39B, ALA7E, ARG117E, ARG44B, ARG78E, ASN119E, ASN17E, ASN55E, ASN76E, ASN87E, ASP34B, ASP43B, CYS84B, CYS84E, GLN116E, GLN27B, GLU146B, GLU21B, GLU32B, GLU5E, GLY26B, GLY38B, GLY83B, GLY83E, GLY9E, ILE109E, ILE19E, ILE29B, ILE3E, ILE6E, ILE74E, ILE86E, LEU114E, LEU145B, LEU24E, LEU40B, LEU46B, LEU80B, LEU80E, LEU81B, LEU81E, LYS113E, LYS30B, LYS35B, LYS36B, LYS4E, MET33E, MET50B, PHE41B, PHE45B, PRO110E, PRO112E, PRO147B, PRO28B, PRO60E, PRO79E, PRO82B, PRO82E, SER23B, SER23E, SER37B, SER49B, THR111E, THR115E, THR48B, THR77E, TYR118E, TYR31B, TYR47B, VAL18E, VAL20E, VAL22B, VAL42B, VAL51B, VAL85E, VAL88E
• B-F: ARG117B, ARG117F, ARG78B, ARG78F, ASN119B, ASN119F, ASN120B, ASN120F, ASN76B, ASN76F, ASP126B, ASP126F, CYS75B, CYS75F, GLN116B, GLN116F, GLN134B, GLN134F, GLU129B, GLU129F, GLY25B, GLY25F, GLY26B, GLY26F, ILE121B, ILE121F, ILE130B, ILE130F, ILE135B, ILE135F, LEU127B, LEU127F, LEU132B, LEU132F, LEU24B, LEU24F, LYS133B, LYS133F, PRO128B, PRO128F, PRO53B, PRO53F, PRO79B, PRO79F, THR115B, THR115F, THR125B, THR125F, THR131B, THR131F, THR77B, THR77F, TYR118B, TYR118F, TYR52B, VAL51B, VAL51F
• C-D: ARG117C, ARG117D, ARG78C, ARG78D, ASN119C, ASN119D, ASN120C, ASN120D, ASN76C, ASN76D, ASP126C, ASP126D, CYS75C, CYS75D, GLN116C, GLN116D, GLN134C, GLN134D, GLU129C, GLU129D, GLY25C, GLY25D, GLY26C, GLY26D, ILE121C, ILE121D, ILE130C, ILE130D, ILE135C, ILE135D, LEU127C, LEU127D, LEU132C, LEU132D, LEU24C, LEU24D, LYS133C, LYS133D, PRO128C, PRO128D, PRO53C, PRO53D, PRO79C, PRO79D, THR115C, THR115D, THR125C, THR125D, THR131C, THR131D, THR77C, THR77D, TYR118C, TYR118D, TYR52C, TYR52D, VAL51C, VAL51D
• C-E: ASP144C, ASP144E, GLN134C, GLN134E, GLN27C, GLN27E, GLU129C, GLU129E, GLU136C, GLU136E, GLU140C, GLU140E, GLU146C, GLU146E, GLY25C, GLY25E, GLY26C, GLY26E, GLY54C, GLY54E, HIS137C, HIS137E, HIS141C, HIS141E, ILE130C, ILE130E, ILE135C, ILE135E, LEU132C, LEU132E, LEU145C, LEU145E, LEU24C, LEU24E, LEU46C, LEU46E, LEU73E, LYS133C, LYS133E, LYS143C, LYS143E, MET50C, MET50E, PHE138C, PHE138E, PHE139C, PHE139E, PHE45C, PHE45E, PRO147C, PRO147E, PRO28C, PRO28E, PRO53C, PRO53E, PRO79C, PRO79E, SER49C, SER49E, THR131C, THR131E, THR48C, THR48E, THR77E, TYR142C, TYR142E, TYR47C, TYR47E, TYR52C, TYR52E, VAL51C, VAL51E
• C-F: ALA39F, ALA7C, ARG117C, ARG44F, ARG78C, ASN119C, ASN17C, ASN55C, ASN76C, ASN87C, ASP34F, ASP43F, CYS84C, CYS84F, GLN116C, GLN27F, GLU146F, GLU21F, GLU32F, GLU5C, GLY26F, GLY38F, GLY83C, GLY83F, GLY9C, HIS61C, ILE109C, ILE19C, ILE29F, ILE3C, ILE6C, ILE74C, ILE86C, LEU114C, LEU145F, LEU24C, LEU40F, LEU46F, LEU80C, LEU80F, LEU81C, LEU81F, LYS113C, LYS30F, LYS35F, LYS36F, LYS4C, MET33C, MET50F, PHE41F, PHE45F, PRO110C, PRO112C, PRO147F, PRO28F, PRO60C, PRO79C, PRO82C, PRO82F, SER23F, SER37F, SER49F, THR111C, THR115C, THR48F, THR77C, TYR118C, TYR31F, TYR47F, VAL18C, VAL20C, VAL22F, VAL42F, VAL51F, VAL85C, VAL88C
• D-E: ALA39E, ALA7D, ARG117D, ARG44E, ARG78D, ASN119D, ASN17D, ASN55D, ASN76D, ASN87D, ASP34E, ASP43E, CYS84D, CYS84E, GLN116D, GLN27E, GLU146E, GLU21E, GLU32E, GLU5D, GLY26E, GLY38E, GLY83D, GLY83E, GLY9D, ILE109D, ILE19D, ILE29E, ILE3D, ILE6D, ILE74D, ILE86D, LEU114D, LEU145E, LEU24D, LEU40E, LEU46E, LEU80D, LEU80E, LEU81D, LEU81E, LYS113D, LYS30E, LYS35E, LYS36E, LYS4D, MET33D, MET50E, PHE41E, PHE45E, PRO110D, PRO112D, PRO147E, PRO28E, PRO60D, PRO79D, PRO82D, PRO82E, SER23D, SER23E, SER37E, SER49E, THR111D, THR115D, THR48E, THR77D, TYR118D, TYR31E, TYR47E, VAL18D, VAL20D, VAL22E, VAL42E, VAL51E, VAL85D, VAL88D
• D-F: ASP144D, ASP144F, GLN134D, GLN134F, GLN27D, GLN27F, GLU129D, GLU129F, GLU136D, GLU136F, GLU140D, GLU140F, GLU146D, GLU146F, GLY25D, GLY25F, GLY26D, GLY26F, GLY54D, GLY54F, HIS137D, HIS137F, HIS141D, HIS141F, ILE130D, ILE130F, ILE135D, ILE135F, ILE153F, LEU132D, LEU132F, LEU145D, LEU145F, LEU24D, LEU24F, LEU46D, LEU46F, LEU73D, LYS133D, LYS133F, LYS143D, LYS143F, MET50D, MET50F, PHE138D, PHE138F, PHE139D, PHE139F, PHE45D, PHE45F, PRO147D, PRO147F, PRO28D, PRO28F, PRO53D, PRO53F, PRO79D, PRO79F, SER49D, SER49F, THR131D, THR131F, THR48D, THR48F, THR77D, THR77F, TYR142D, TYR142F, TYR47D, TYR47F, TYR52D, TYR52F, VAL51D, VAL51F
• E-F: GLN27E, GLN27F