3TR4

structure of an inorganic pyrophosphatase (ppa) from coxiella burnetii

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: B-E
  • Int. Res.: 61
  • Norm. En. per Res.: -3.7839
• 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	-35.5717	-10.499	-167.441	-213.5117	73	7	13	7027	0	16	12
A-C	-62.0579	-17.6294	-155.407	-235.0943	70	9	13	6785	2	14	11
A-D	-37.7657	-19.0003	-136.39	-193.156	61	7	2	5445	2	28	23
A-F	0.0	0.0	-16.0444	-16.0444	27	1	2	924	0	2	4
B-C	-47.7982	-3.5686	-175.676	-227.0428	72	7	13	7431	0	14	13
B-D	0.0	0.0	-14.7245	-14.7245	24	1	2	820	0	2	5
B-E	-61.823	-33.1771	-135.818	-230.8181	61	6	2	5743	3	29	25
C-E	0.0	0.0	-12.0295	-12.0295	25	1	2	744	0	2	5
C-F	-36.3903	-17.9282	-129.786	-184.1045	61	9	2	5443	2	29	25
D-E	-49.4128	-23.1302	-181.697	-254.2399	76	6	12	7337	2	14	11
D-F	-54.8087	-33.1601	-186.148	-274.1168	77	11	12	7434	4	13	11
E-F	-47.1522	-6.0502	-161.698	-214.9004	73	5	12	6929	0	14	13

Interface residues

• A-B: ALA112B, ALA115B, ARG114B, ARG42A, ARG49A, ARG85B, ASN146A, ASN15B, ASN53B, ASP32A, ASP32B, ASP41A, CYS113B, GLN79A, GLN79B, GLU144A, GLU19A, GLU26A, GLU30A, GLU34A, GLY25A, GLY36A, GLY36B, GLY81A, GLY81B, ILE17B, ILE18A, ILE18B, LEU143A, LEU35A, LEU38A, LEU38B, LEU4B, LEU73B, LEU83B, LYS111B, LYS147A, LYS28A, LYS33B, PHE37A, PHE43A, PHE56B, PRO108B, PRO145A, PRO21A, PRO21B, PRO45A, PRO58B, PRO75B, PRO77B, PRO80A, PRO80B, SER6B, THR39A, THR74B, TYR116B, TYR29A, TYR31A, TYR31B, VAL107B, VAL109B, VAL110B, VAL16B, VAL27A, VAL40A, VAL5B, VAL72B, VAL76B, VAL78A, VAL78B, VAL82A, VAL82B, VAL86B
• A-C: ALA112A, ALA115A, ARG114A, ARG42C, ARG49C, ARG85A, ASN15A, ASN53A, ASP32C, ASP41C, CYS113A, GLN79A, GLN79C, GLU144C, GLU19C, GLU26C, GLU30C, GLU34C, GLY25C, GLY36A, GLY36C, GLY81A, GLY81C, ILE17A, ILE18A, ILE18C, LEU143C, LEU35C, LEU38A, LEU38C, LEU73A, LEU83A, LYS111A, LYS147C, LYS28C, LYS33A, PHE37C, PHE43C, PHE56A, PRO108A, PRO145C, PRO21A, PRO21C, PRO45C, PRO58A, PRO75A, PRO77A, PRO80A, PRO80C, SER6A, THR39C, THR74A, TYR116A, TYR29C, TYR31A, TYR31C, VAL107A, VAL109A, VAL110A, VAL16A, VAL27C, VAL40C, VAL5A, VAL72A, VAL76A, VAL78A, VAL78C, VAL82A, VAL82C, VAL86A
• A-D: ALA132A, ALA132D, ALA22A, ALA22D, ARG139A, ARG139D, ARG49A, ARG49D, ASN23A, ASN23D, ASP131A, ASP131D, ASP142A, ASP142D, CYS52A, CYS52D, GLU138A, GLU138D, GLU144A, GLU144D, GLU26A, GLU26D, GLY24A, GLY24D, HIS135A, HIS135D, ILE133A, ILE133D, LEU128A, LEU128D, LEU129A, LEU129D, LEU130A, LEU130D, LEU143A, LEU143D, LYS141A, LYS141D, PHE136A, PHE136D, PHE137A, PHE137D, PRO145A, PRO145D, PRO45A, PRO45D, PRO51A, PRO51D, SER126A, SER127A, SER127D, SER134A, SER134D, SER47A, SER47D, THR46A, THR46D, TYR140A, TYR140D, TYR50A, TYR50D
• A-F: ALA115A, ALA115F, ALA118A, ALA118F, ALA132A, ARG114A, ARG114F, ASN23A, ASN23F, ASP131A, CYS113A, CYS113F, GLU117A, GLU117F, ILE119F, LEU128A, LEU128F, LEU129A, LEU129F, SER126A, SER126F, SER127A, SER127F, TYR116A, TYR116F, VAL76A, VAL76F
• B-C: ALA112C, ALA115C, ARG114C, ARG42B, ARG49B, ARG85C, ASN146B, ASN15C, ASN53C, ASP32B, ASP32C, ASP41B, CYS113C, GLN79B, GLN79C, GLU117C, GLU144B, GLU26B, GLU30B, GLU34B, GLY25B, GLY36B, GLY36C, GLY81B, GLY81C, ILE17C, ILE18C, LEU143B, LEU35B, LEU38B, LEU38C, LEU4C, LEU73C, LEU83C, LYS111C, LYS147B, LYS28B, LYS33C, PHE37B, PHE37C, PHE43B, PHE56C, PRO108C, PRO145B, PRO21B, PRO21C, PRO45B, PRO58C, PRO75C, PRO77C, PRO80B, PRO80C, SER6C, THR39B, THR74C, TYR116C, TYR29B, TYR31B, TYR31C, VAL107C, VAL109C, VAL110C, VAL16C, VAL27B, VAL40B, VAL5C, VAL72C, VAL76C, VAL78C, VAL82B, VAL82C, VAL86C
• B-D: ALA115B, ALA115D, ALA118B, ALA118D, ARG114B, ARG114D, ASN23B, ASN23D, ASP131B, CYS113B, CYS113D, GLU117B, GLU117D, LEU128B, LEU128D, LEU129B, LEU129D, SER126B, SER126D, SER127B, TYR116B, TYR116D, VAL76B, VAL76D
• B-E: ALA132B, ALA132E, ALA22B, ALA22E, ARG139B, ARG139E, ARG49B, ARG49E, ASN23B, ASN23E, ASP131B, ASP131E, ASP142B, ASP142E, CYS52B, CYS52E, GLU138B, GLU138E, GLU144B, GLU144E, GLU26B, GLU26E, GLY24B, GLY24E, HIS135B, HIS135E, ILE133B, ILE133E, LEU128B, LEU128E, LEU129B, LEU129E, LEU130B, LEU130E, LEU143B, LEU143E, LYS141B, LYS141E, PHE136B, PHE136E, PHE137B, PHE43B, PHE43E, PRO145B, PRO145E, PRO45B, PRO45E, PRO51B, PRO51E, SER127B, SER127E, SER134B, SER134E, SER47B, SER47E, THR46B, THR46E, TYR140B, TYR140E, TYR50B, TYR50E
• C-E: ALA115C, ALA115E, ALA118C, ALA118E, ARG114C, ARG114E, ASN23C, ASN23E, CYS113C, CYS113E, GLU117C, GLU117E, ILE119C, LEU128C, LEU128E, LEU129C, LEU129E, PRO75C, SER126C, SER126E, SER127E, TYR116C, TYR116E, VAL76C, VAL76E
• C-F: ALA132C, ALA132F, ALA22C, ALA22F, ARG139C, ARG139F, ARG49C, ARG49F, ASN23C, ASN23F, ASP131C, ASP131F, ASP142C, ASP142F, CYS52C, CYS52F, GLU138C, GLU138F, GLU144C, GLU144F, GLU26C, GLU26F, GLY24C, GLY24F, HIS135C, HIS135F, ILE133C, ILE133F, LEU128C, LEU128F, LEU129C, LEU129F, LEU130C, LEU130F, LEU143C, LEU143F, LYS141C, LYS141F, PHE136C, PHE136F, PHE137F, PHE43C, PRO145C, PRO145F, PRO45C, PRO45F, PRO51C, PRO51F, SER126F, SER127C, SER127F, SER134C, SER134F, SER47C, SER47F, THR46C, THR46F, TYR140C, TYR140F, TYR50C, TYR50F
• D-E: ALA112D, ALA115D, ARG114D, ARG42E, ARG49E, ARG85D, ASN15D, ASN53D, ASP142E, ASP32D, ASP32E, ASP41E, CYS113D, GLN79D, GLN79E, GLU117D, GLU144E, GLU19E, GLU26E, GLU30E, GLU34E, GLY24E, GLY25E, GLY36D, GLY36E, GLY81D, GLY81E, ILE17D, ILE18D, ILE18E, LEU143E, LEU35E, LEU38D, LEU38E, LEU73D, LEU83D, LYS111D, LYS147E, LYS28E, LYS33D, PHE37D, PHE37E, PHE43E, PHE56D, PRO108D, PRO145E, PRO21D, PRO21E, PRO45E, PRO58D, PRO75D, PRO77D, PRO80D, PRO80E, SER6D, THR39E, THR46E, THR74D, TYR116D, TYR29E, TYR31D, TYR31E, VAL107D, VAL109D, VAL110D, VAL16D, VAL27E, VAL40E, VAL5D, VAL72D, VAL76D, VAL78D, VAL78E, VAL82D, VAL82E, VAL86D
• D-F: ALA112F, ALA115F, ARG114F, ARG42D, ARG49D, ARG85F, ASN15F, ASN53F, ASP142D, ASP32D, ASP32F, ASP41D, CYS113F, GLN79D, GLN79F, GLU117F, GLU144D, GLU26D, GLU30D, GLU34D, GLY24D, GLY25D, GLY36D, GLY36F, GLY81D, GLY81F, ILE17F, ILE18D, ILE18F, LEU143D, LEU35D, LEU38D, LEU38F, LEU4F, LEU73F, LEU83F, LYS111F, LYS141D, LYS147D, LYS28D, LYS33F, PHE37D, PHE37F, PHE43D, PHE56F, PRO108F, PRO145D, PRO21D, PRO21F, PRO45D, PRO58F, PRO75F, PRO77F, PRO80D, PRO80F, SER6F, THR39D, THR46D, THR74F, TYR116F, TYR29D, TYR31D, TYR31F, VAL107F, VAL109F, VAL110F, VAL16F, VAL27D, VAL40D, VAL5F, VAL72F, VAL76F, VAL78D, VAL78F, VAL82D, VAL82F, VAL86F
• E-F: ALA112E, ALA115E, ARG114E, ARG42F, ARG49F, ARG85E, ASN146F, ASN15E, ASN53E, ASP32E, ASP32F, ASP41F, CYS113E, GLN79E, GLN79F, GLU144F, GLU19F, GLU26F, GLU30F, GLU34F, GLY25F, GLY36E, GLY36F, GLY81E, GLY81F, ILE17E, ILE18E, LEU143F, LEU35F, LEU38E, LEU38F, LEU4E, LEU73E, LEU83E, LYS111E, LYS147F, LYS28F, LYS33E, PHE37E, PHE37F, PHE43F, PHE56E, PRO108E, PRO145F, PRO21E, PRO21F, PRO45F, PRO58E, PRO75E, PRO77E, PRO80E, PRO80F, SER6E, THR39F, THR74E, TYR116E, TYR29F, TYR31E, TYR31F, VAL107E, VAL109E, VAL110E, VAL16E, VAL27F, VAL40F, VAL5E, VAL72E, VAL76E, VAL78E, VAL78F, VAL82E, VAL82F, VAL86E