2PDO

crystal structure of the putative acetyltransferase of gnat family from shigella flexneri

• Total interactions analyzed: 28
• Total true interactions: 22
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 154
  • Norm. En. per Res.: -7.4123
• Hub Node: A(6)

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	-331.5787	0.8464	-794.182	-1124.9142	155	50	22	28384	8	76	83
A-C	0.0	0.0	-4.5488	-4.5488	11	0	1	298	0	6	6
A-D	-52.305	-86.1787	-88.4308	-226.9145	50	5	0	3745	6	36	32
A-F	0.0	36.4803	-10.1424	26.3379	11	0	0	305	0	2	14
A-G	0.0	0.0	-0.8885	-0.8885	9	0	0	72	0	6	9
A-H	0.0	24.4549	-16.7877	7.6672	21	0	0	948	0	9	14
B-C	-39.6523	-66.9112	-84.3719	-190.9354	47	7	0	3586	6	35	28
B-D	0.0	0.0	-20.5411	-20.5411	18	0	0	665	0	1	6
B-G	-10.4584	-12.8802	860.489	837.1504	49	90	0	2265	4	9	14
B-H	0.0	47.9044	-21.9622	25.9423	14	0	0	631	4	10	13
C-D	-347.5778	23.226	-817.144	-1141.4958	154	46	22	28211	7	78	85
C-E	0.0	-1.9563	-21.8863	-23.8425	23	2	0	1048	3	9	14
C-F	0.0	32.6354	-4.1601	28.4753	10	0	0	84	0	9	11
C-G	0.0	0.0	-0.0085	-0.0085	2	0	0	1	0	0	6
D-E	0.0	46.4412	-19.5265	26.9147	13	0	0	554	4	10	13
D-F	-8.6767	-15.0509	-24.3293	-48.0568	25	1	0	991	3	10	16
E-F	-364.6834	21.9717	-795.21	-1137.9217	154	45	22	28156	6	81	84
E-G	-33.5026	-82.8241	-78.3534	-194.6801	50	11	0	3565	6	33	27
E-H	0.0	0.0	-21.1014	-21.1014	19	0	0	664	0	2	6
F-G	0.0	14.9381	-5.4501	9.488	11	0	1	356	0	5	7
F-H	-47.9012	-71.8341	-85.8353	-205.5706	50	6	0	3667	6	38	30
G-H	-352.653	31.3029	-793.484	-1114.8341	154	45	23	28072	5	78	82

Interface residues

• A-B: ALA126A, ALA126B, ALA69A, ALA69B, ALA97A, ALA97B, ARG120A, ARG120B, ARG134A, ARG134B, ARG25A, ARG25B, ARG36A, ARG36B, ARG66A, ARG66B, ARG98A, ARG98B, ASN106A, ASN106B, ASN111A, ASN111B, ASN28A, ASN28B, ASN39A, ASN39B, ASN85B, ASN89A, ASN89B, ASP110A, ASP110B, ASP112A, ASP112B, ASP127A, ASP127B, ASP138A, ASP138B, ASP29A, ASP29B, ASP33A, ASP33B, ASP41A, ASP41B, ASP63A, ASP63B, CYS100A, CYS100B, GLN104A, GLN104B, GLU109A, GLU109B, GLU119A, GLU119B, GLU124A, GLU124B, GLU137A, GLU137B, GLU35A, GLU35B, GLU92A, GLU92B, GLY116A, GLY116B, GLY122A, GLY122B, GLY132A, GLY132B, GLY60A, GLY60B, GLY61A, GLY61B, GLY64A, GLY64B, GLY67A, GLY67B, GLY99A, GLY99B, HIS125A, HIS125B, HIS40A, HIS40B, HIS65A, HIS65B, ILE103A, ILE103B, ILE105A, ILE105B, ILE136A, ILE136B, ILE34A, ILE34B, ILE96A, ILE96B, LEU115A, LEU115B, LEU121A, LEU121B, LEU129A, LEU129B, LEU131A, LEU131B, LEU135A, LEU135B, LEU44A, LEU44B, LEU88A, LEU88B, LEU91A, LEU91B, LEU95A, LEU95B, LYS102A, LYS102B, LYS133A, LYS133B, LYS37A, LYS37B, LYS93A, LYS93B, LYS94A, LYS94B, PHE45A, PHE45B, PRO101A, PRO101B, PRO108A, PRO108B, PRO30A, PRO30B, SER130A, SER130B, SER68A, SER68B, TRP18A, TRP18B, TRP27A, TRP27B, TYR118A, TYR118B, TYR123A, TYR123B, TYR62A, TYR62B, TYR70A, TYR70B, TYR71A, TYR71B, VAL107A, VAL107B, VAL114A, VAL114B, VAL128A, VAL128B, VAL42A, VAL42B
• A-C: ARG36A, ARG36C, ASN39A, ASN39C, GLU137A, GLU137C, GLU139A, ILE136A, ILE136C, LEU135A, LEU135C
• A-D: ALA97D, ARG36A, ARG4D, ARG7A, ARG7D, ARG90D, ARG98D, ASN39A, ASN89D, ASP10A, ASP138A, ASP29A, ASP33A, ASP41D, CYS100D, GLN8A, GLU12A, GLU137A, GLU139A, GLU13A, GLU2D, GLU31A, GLU35A, GLU49D, GLU92D, GLU9A, GLY99D, HIS40A, ILE136A, ILE15A, ILE34A, ILE3D, ILE96D, LEU44D, LEU46D, LEU91D, LEU95D, LYS37A, LYS93D, LYS94D, PHE11A, PHE6A, PHE6D, PRO101D, PRO30A, SER43D, TYR62D, VAL42D, VAL47D, VAL5D
• A-F: ALA86A, ASN85A, ASN89A, ASP138A, GLU137A, GLU137F, GLU139A, GLU139F, GLU140F, HIS1F, LYS93A
• A-G: GLU137A, GLU137G, GLU139A, LYS133A, LYS133G, PRO26A, PRO26G, TRP27A, TRP27G
• A-H: ARG120H, ARG25A, ASP110A, ASP112H, ASP127H, ASP22A, GLU109A, GLU119H, GLY116H, GLY122H, HIS125H, LEU115H, LEU121H, LEU129A, LEU131A, LEU24A, PRO108A, PRO26A, TRP27A, TYR118H, TYR123H
• B-C: ALA97B, ARG36C, ARG4B, ARG7B, ARG90B, ARG98B, ASN39C, ASN89B, ASP138C, ASP29C, ASP33C, ASP41B, CYS100B, GLN8C, GLU12C, GLU137C, GLU139C, GLU13C, GLU2B, GLU31C, GLU35C, GLU92B, GLU9C, GLY99B, HIS40C, ILE136C, ILE15C, ILE34C, ILE3B, ILE96B, LEU44B, LEU46B, LEU91B, LEU95B, LYS37C, LYS93B, LYS94B, PHE11C, PHE6B, PHE6C, PRO101B, PRO30C, SER43B, TYR62B, VAL42B, VAL47B, VAL5B
• B-D: ALA97B, ALA97D, ARG98B, ARG98D, CYS100B, CYS100D, GLY64B, GLY64D, GLY99B, GLY99D, ILE96B, ILE96D, LEU95B, LEU95D, PRO101B, PRO101D, TYR62B, TYR62D
• B-G: ALA48G, ALA69G, ALA84G, ALA86G, ARG120B, ARG25G, ARG90G, ASN85G, ASN89G, ASP110G, ASP112B, ASP127B, ASP22G, CYS21G, GLU109G, GLU119B, GLU124B, GLU92G, GLY116B, GLY122B, GLY56G, GLY73G, GLY82G, HIS125B, ILE3G, ILE83G, LEU115B, LEU121B, LEU121G, LEU129G, LEU131G, LEU23G, LEU24G, LEU46G, LEU72G, LEU87G, LEU88G, LEU91G, PRO108G, PRO26G, THR57G, TRP27G, TRP2B, TYR118B, TYR118G, TYR123B, VAL47G, VAL58G, VAL74G
• B-H: ALA126B, ALA126H, ASP127B, ASP127H, GLU119B, GLU119H, GLU124B, GLU124H, HIS125B, HIS125H, LEU115B, LEU115H, LYS102B, LYS102H
• C-D: ALA126C, ALA126D, ALA69C, ALA69D, ALA97C, ALA97D, ARG120C, ARG120D, ARG134C, ARG134D, ARG25C, ARG25D, ARG36C, ARG36D, ARG66C, ARG66D, ARG98C, ARG98D, ASN106C, ASN106D, ASN111C, ASN111D, ASN28C, ASN28D, ASN39C, ASN39D, ASN89C, ASN89D, ASP110C, ASP110D, ASP112C, ASP112D, ASP127C, ASP127D, ASP138C, ASP138D, ASP29C, ASP29D, ASP33C, ASP33D, ASP41C, ASP41D, ASP63C, ASP63D, CYS100C, CYS100D, GLN104C, GLN104D, GLU109C, GLU109D, GLU119C, GLU119D, GLU124C, GLU124D, GLU137C, GLU137D, GLU35C, GLU35D, GLU92C, GLU92D, GLY116C, GLY116D, GLY122C, GLY122D, GLY132C, GLY132D, GLY60C, GLY60D, GLY61C, GLY61D, GLY64C, GLY64D, GLY67C, GLY67D, GLY99C, GLY99D, HIS125C, HIS125D, HIS40C, HIS40D, HIS65C, HIS65D, ILE103C, ILE103D, ILE105C, ILE105D, ILE136C, ILE136D, ILE34C, ILE34D, ILE96C, ILE96D, LEU115C, LEU115D, LEU121C, LEU121D, LEU129C, LEU129D, LEU131C, LEU131D, LEU135C, LEU135D, LEU44C, LEU44D, LEU88C, LEU88D, LEU91C, LEU91D, LEU95C, LEU95D, LYS102C, LYS102D, LYS133C, LYS133D, LYS37C, LYS37D, LYS93C, LYS93D, LYS94C, LYS94D, PHE45C, PHE45D, PRO101C, PRO101D, PRO108C, PRO108D, PRO30C, PRO30D, SER130C, SER130D, SER68C, SER68D, TRP18C, TRP18D, TRP27C, TRP27D, TYR118C, TYR118D, TYR123C, TYR123D, TYR62C, TYR62D, TYR70C, TYR70D, TYR71C, TYR71D, VAL107C, VAL107D, VAL114C, VAL114D, VAL128C, VAL128D, VAL42C, VAL42D
• C-E: ARG120E, ARG25C, ASP110C, ASP112E, ASP127E, ASP22C, CYS21C, GLU109C, GLU119E, GLY116E, GLY122E, HIS125E, LEU115E, LEU121E, LEU129C, LEU131C, LEU23C, LEU24C, PRO108C, PRO26C, TRP27C, TYR118E, TYR123E
• C-F: GLU137C, GLU137F, GLU139F, GLU140F, LYS133C, LYS133F, PRO26C, PRO26F, TRP27C, TRP27F
• C-G: GLU137G, GLU139C
• D-E: ALA126D, ALA126E, ASP127D, ASP127E, GLU119D, GLU119E, GLU124D, GLU124E, HIS125D, HIS125E, LEU115E, LYS102D, LYS102E
• D-F: ARG120D, ARG25F, ASN111F, ASP110F, ASP112D, ASP127D, ASP22F, GLU109F, GLU119D, GLU124D, GLU139F, GLY116D, GLY122D, HIS125D, LEU115D, LEU121D, LEU129F, LEU131F, LEU23F, LEU24F, PRO108F, PRO26F, TRP27F, TYR118D, TYR123D
• E-F: ALA126E, ALA126F, ALA69E, ALA69F, ALA97E, ALA97F, ARG120E, ARG120F, ARG134E, ARG134F, ARG25E, ARG25F, ARG36E, ARG36F, ARG66E, ARG66F, ARG98E, ARG98F, ASN106E, ASN106F, ASN111E, ASN111F, ASN28E, ASN28F, ASN39E, ASN39F, ASN89E, ASN89F, ASP110E, ASP110F, ASP112E, ASP112F, ASP127E, ASP127F, ASP138E, ASP138F, ASP29E, ASP29F, ASP33E, ASP33F, ASP41E, ASP41F, ASP63E, ASP63F, CYS100E, CYS100F, GLN104E, GLN104F, GLU109E, GLU109F, GLU119E, GLU119F, GLU124E, GLU124F, GLU137E, GLU137F, GLU35E, GLU35F, GLU92E, GLU92F, GLY116E, GLY116F, GLY122E, GLY122F, GLY132E, GLY132F, GLY60E, GLY60F, GLY61E, GLY61F, GLY64E, GLY64F, GLY67E, GLY67F, GLY99E, GLY99F, HIS125E, HIS125F, HIS40E, HIS40F, HIS65E, HIS65F, ILE103E, ILE103F, ILE105E, ILE105F, ILE136E, ILE136F, ILE34E, ILE34F, ILE96E, ILE96F, LEU115E, LEU115F, LEU121E, LEU121F, LEU129E, LEU129F, LEU131E, LEU131F, LEU135E, LEU135F, LEU44E, LEU44F, LEU88E, LEU88F, LEU91E, LEU91F, LEU95E, LEU95F, LYS102E, LYS102F, LYS133E, LYS133F, LYS37E, LYS37F, LYS93E, LYS93F, LYS94E, LYS94F, PHE45E, PHE45F, PRO101E, PRO101F, PRO108E, PRO108F, PRO30E, PRO30F, SER130E, SER130F, SER68E, SER68F, TRP18E, TRP18F, TRP27E, TRP27F, TYR118E, TYR118F, TYR123E, TYR123F, TYR62E, TYR62F, TYR70E, TYR70F, TYR71E, TYR71F, VAL107E, VAL107F, VAL114E, VAL114F, VAL128E, VAL128F, VAL42E, VAL42F
• E-G: ALA97E, ARG36G, ARG4E, ARG7E, ARG7G, ARG90E, ARG98E, ASN39G, ASN89E, ASP10G, ASP138G, ASP29G, ASP33G, ASP41E, CYS100E, GLN8G, GLU12G, GLU137G, GLU13G, GLU2E, GLU31G, GLU35G, GLU49E, GLU92E, GLU9G, GLY99E, HIS40G, ILE136G, ILE15G, ILE34G, ILE3E, ILE96E, LEU44E, LEU46E, LEU91E, LEU95E, LYS37G, LYS93E, LYS94E, PHE11G, PHE45E, PHE6E, PHE6G, PRO101E, PRO30G, SER43E, TYR62E, VAL42E, VAL47E, VAL5E
• E-H: ALA97E, ALA97H, ARG98E, ARG98H, CYS100E, CYS100H, GLY64E, GLY64H, GLY99E, GLY99H, ILE96E, ILE96H, LEU95E, LEU95H, LYS94E, PRO101E, PRO101H, TYR62E, TYR62H
• F-G: ARG36F, ARG36G, ASN39F, ASN39G, GLU137F, GLU137G, GLU140F, ILE136F, ILE136G, LEU135F, LEU135G
• F-H: ALA97H, ARG36F, ARG4H, ARG7F, ARG7H, ARG90H, ARG98H, ASN39F, ASN89H, ASP10F, ASP138F, ASP29F, ASP33F, ASP41H, CYS100H, GLN8F, GLU12F, GLU137F, GLU13F, GLU140F, GLU2H, GLU31F, GLU35F, GLU92H, GLU9F, GLY99H, HIS40F, ILE136F, ILE15F, ILE34F, ILE3H, ILE96H, LEU44H, LEU46H, LEU91H, LEU95H, LYS37F, LYS93H, LYS94H, PHE11F, PHE45H, PHE6F, PHE6H, PRO101H, PRO30F, SER43H, TYR62H, VAL42H, VAL47H, VAL5H
• G-H: ALA126G, ALA126H, ALA69G, ALA69H, ALA97G, ALA97H, ARG120G, ARG120H, ARG134G, ARG134H, ARG25G, ARG25H, ARG36G, ARG36H, ARG66G, ARG66H, ARG98G, ARG98H, ASN106G, ASN106H, ASN111G, ASN111H, ASN28G, ASN28H, ASN39G, ASN39H, ASN89G, ASN89H, ASP110G, ASP110H, ASP112G, ASP112H, ASP127G, ASP127H, ASP138G, ASP138H, ASP29G, ASP29H, ASP33G, ASP33H, ASP41G, ASP41H, ASP63G, ASP63H, CYS100G, CYS100H, GLN104G, GLN104H, GLU109G, GLU109H, GLU119G, GLU119H, GLU124G, GLU124H, GLU137G, GLU137H, GLU35G, GLU35H, GLU92G, GLU92H, GLY116G, GLY116H, GLY122G, GLY122H, GLY132G, GLY132H, GLY60G, GLY60H, GLY61G, GLY61H, GLY64G, GLY64H, GLY67G, GLY67H, GLY99G, GLY99H, HIS125G, HIS125H, HIS40G, HIS40H, HIS65G, HIS65H, ILE103G, ILE103H, ILE105G, ILE105H, ILE136G, ILE136H, ILE34G, ILE34H, ILE96G, ILE96H, LEU115G, LEU115H, LEU121G, LEU121H, LEU129G, LEU129H, LEU131G, LEU131H, LEU135G, LEU135H, LEU44G, LEU44H, LEU88G, LEU88H, LEU91G, LEU91H, LEU95G, LEU95H, LYS102G, LYS102H, LYS133G, LYS133H, LYS37G, LYS37H, LYS93G, LYS93H, LYS94G, LYS94H, PHE45G, PHE45H, PRO101G, PRO101H, PRO108G, PRO108H, PRO30G, PRO30H, SER130G, SER130H, SER68G, SER68H, TRP18G, TRP18H, TRP27G, TRP27H, TYR118G, TYR118H, TYR123G, TYR123H, TYR62G, TYR62H, TYR70G, TYR70H, TYR71G, TYR71H, VAL107G, VAL107H, VAL114G, VAL114H, VAL128G, VAL128H, VAL42G, VAL42H