1XE3

crystal structure of purine nucleoside phosphorylase deod from bacillus anthracis

• Total interactions analyzed: 15
• Total true interactions: 13
• Strongest Interaction:
  • Chains: C-E
  • Int. Res.: 145
  • Norm. En. per Res.: -4.1084
• 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	-8.5353	-1.9083	-12.4583	-22.9019	16	0	0	716	0	4	7
A-C	-5.1932	-2.2982	-11.6774	-19.1689	14	0	0	649	0	4	7
A-D	-16.6731	-34.0947	-309.012	-359.7798	134	17	2	13523	4	20	20
A-F	-66.7735	-29.6638	-486.284	-582.7213	143	24	9	17503	2	19	27
B-C	-21.2772	-17.3356	-20.1468	-58.7596	15	1	0	710	2	3	6
B-D	-65.1155	5.7975	-474.599	-533.917	145	28	9	17643	0	20	26
B-E	-10.4331	-26.5258	-314.699	-351.6578	137	12	2	13154	2	20	20
B-F	0.0	0.0	-0.0048	-0.0048	2	0	0	5	0	0	0
C-E	-89.5354	-35.078	-471.105	-595.7183	145	26	9	17114	2	18	27
C-F	-2.0997	-37.291	-306.096	-345.4867	132	9	2	13032	2	20	21
D-E	0.0	-4.2308	-14.3851	-18.6159	15	0	0	730	0	4	7
D-F	-8.7653	-2.262	-11.9731	-23.0004	14	1	0	732	0	3	6
E-F	-5.7148	-3.0357	-12.588	-21.3385	15	1	0	648	0	3	5

Interface residues

• A-B: ARG117A, ARG117B, ARG161A, ASN114A, ASP124B, GLU162A, GLY122B, LEU118A, LYS169B, PHE120B, PHE123B, PRO121A, PRO121B, SER163A, TYR173B, VAL158A
• A-C: ARG117A, ARG117C, ASN114C, ASP124A, GLU162C, GLY122A, LEU118C, LYS169A, PHE120A, PHE123A, PRO121A, PRO121C, SER163C, TYR173A
• A-D: ALA156A, ALA156D, ALA184A, ALA184D, ARG117A, ARG117D, ARG161A, ARG161D, ARG217D, ARG24A, ARG24D, ARG43A, ARG43D, ARG87A, ARG87D, ASN114A, ASN114D, ASN116A, ASN116D, ASN40A, ASN41A, ASN41D, ASN74A, ASN74D, ASP112A, ASP112D, ASP157A, ASP157D, ASP204A, ASP204D, ASP21A, ASP21D, GLN78A, GLN78D, GLU162A, GLU162D, GLU181A, GLU181D, GLU6A, GLU75A, GLU75D, GLY20A, GLY20D, GLY44A, GLY44D, GLY61A, GLY61D, GLY63A, GLY63D, GLY65A, GLY65D, GLY89A, GLY89D, HIS0A, HIS4A, HIS4D, ILE5A, ILE5D, ILE69A, ILE69D, ILE71A, ILE71D, LEU118A, LEU118D, LEU154A, LEU154D, LEU188A, LEU188D, LEU23A, LEU23D, LEU46A, LEU46D, LEU76A, LEU76D, LYS191A, LYS191D, MET115A, MET115D, MET166A, MET166D, MET180A, MET180D, MET45A, MET45D, MET64A, MET64D, PHE159A, PHE159D, PRO19A, PRO19D, PRO22A, PRO22D, PRO67A, PRO67D, SER113A, SER113D, SER163A, SER163D, SER203D, SER2A, SER2D, SER68A, SER68D, SER70A, SER70D, SER79A, SER79D, THR111A, THR111D, THR119A, THR119D, THR155A, THR155D, THR62A, THR62D, THR90D, TYR160A, TYR160D, TYR192A, TYR192D, TYR72A, TYR72D, VAL158A, VAL158D, VAL167A, VAL167D, VAL3A, VAL3D, VAL42A, VAL42D, VAL66A, VAL66D, VAL73A, VAL73D
• A-F: ALA106A, ALA106F, ALA109A, ALA109F, ALA126A, ALA126F, ALA128A, ALA128F, ALA129A, ALA129F, ALA156A, ALA156F, ALA189A, ALA189F, ALA190A, ALA190F, ARG117A, ARG117F, ARG149A, ARG149F, ARG161A, ARG161F, ASN114A, ASN114F, ASN116A, ASN116F, ASN130A, ASN130F, ASN152A, ASN152F, ASP112A, ASP112F, ASP124A, ASP124F, ASP132A, ASP132F, ASP139A, ASP139F, ASP157A, ASP157F, ASP165A, ASP165F, ASP172A, ASP172F, CYS110A, CYS110F, GLN95F, GLY122A, GLY122F, GLY151A, GLY151F, GLY171A, GLY171F, GLY174A, GLY174F, GLY193A, GLY193F, ILE105A, ILE105F, ILE94A, LEU118A, LEU118F, LEU134A, LEU134F, LEU154A, LEU154F, LEU170A, LEU170F, LEU176A, LEU176F, LEU188A, LEU188F, LYS135A, LYS135F, LYS136A, LYS136F, LYS168A, LYS168F, LYS169A, LYS169F, LYS191A, LYS191F, LYS96F, MET107A, MET107F, MET115A, MET115F, MET164A, MET164F, MET166A, MET166F, PHE120A, PHE120F, PHE123A, PHE123F, PHE125A, PHE125F, PHE131A, PHE131F, PRO121A, PRO121F, PRO127A, PRO127F, SER113A, SER113F, SER163A, SER163F, THR108A, THR108F, THR111A, THR111F, THR119A, THR119F, THR142A, THR142F, THR155A, THR155F, THR183A, THR183F, THR187A, THR187F, TYR138A, TYR138F, TYR173A, TYR173F, TYR186A, TYR186F, TYR192A, TYR192F, VAL148A, VAL148F, VAL150A, VAL150F, VAL153A, VAL153F, VAL158A, VAL158F, VAL167A, VAL167F, VAL175A, VAL175F, VAL178A, VAL178F
• B-C: ARG117B, ASN114B, ASP124C, GLU162B, GLY122C, LEU118B, LYS169C, MET166C, PHE120C, PHE123C, PRO121B, PRO121C, SER163B, THR119B, TYR173C
• B-D: ALA106B, ALA106D, ALA109B, ALA109D, ALA126B, ALA126D, ALA128B, ALA128D, ALA129B, ALA129D, ALA156B, ALA156D, ALA189B, ALA189D, ALA190B, ALA190D, ARG117B, ARG117D, ARG149B, ARG149D, ARG161B, ARG161D, ASN114B, ASN114D, ASN116B, ASN116D, ASN130B, ASN130D, ASN152B, ASN152D, ASP112B, ASP112D, ASP124B, ASP124D, ASP132B, ASP132D, ASP139B, ASP139D, ASP157B, ASP157D, ASP165B, ASP165D, ASP172B, ASP172D, CYS110B, CYS110D, GLN95B, GLY122B, GLY122D, GLY151B, GLY151D, GLY171B, GLY171D, GLY174B, GLY174D, GLY193B, GLY193D, ILE105B, ILE105D, ILE94B, LEU118B, LEU118D, LEU133D, LEU134B, LEU134D, LEU154B, LEU154D, LEU170B, LEU170D, LEU176B, LEU176D, LEU188B, LEU188D, LEU197D, LYS135B, LYS135D, LYS136B, LYS136D, LYS168B, LYS168D, LYS169B, LYS169D, LYS191B, LYS191D, LYS96B, MET107B, MET107D, MET115B, MET115D, MET164B, MET164D, MET166B, MET166D, PHE120B, PHE120D, PHE123B, PHE123D, PHE125B, PHE125D, PHE131B, PHE131D, PRO121B, PRO121D, PRO127B, PRO127D, SER113B, SER113D, SER163B, SER163D, THR108B, THR108D, THR111B, THR111D, THR119B, THR119D, THR142B, THR142D, THR155B, THR155D, THR183B, THR183D, THR187B, THR187D, TYR138B, TYR138D, TYR173B, TYR173D, TYR186B, TYR186D, TYR192B, TYR192D, VAL148B, VAL148D, VAL150B, VAL150D, VAL153B, VAL153D, VAL158B, VAL158D, VAL167B, VAL167D, VAL175B, VAL175D, VAL178B, VAL178D
• B-E: ALA156B, ALA156E, ALA184B, ALA184E, ALA25B, ARG117B, ARG117E, ARG161B, ARG161E, ARG217B, ARG24B, ARG24E, ARG43B, ARG43E, ARG87B, ARG87E, ASN114B, ASN114E, ASN116B, ASN116E, ASN40E, ASN41B, ASN41E, ASN74B, ASN74E, ASP112B, ASP112E, ASP157B, ASP157E, ASP204E, ASP21B, ASP21E, GLN78B, GLN78E, GLU162B, GLU162E, GLU181B, GLU181E, GLU6B, GLU6E, GLU75B, GLU75E, GLY20B, GLY20E, GLY44B, GLY44E, GLY61B, GLY61E, GLY63B, GLY63E, GLY65B, GLY65E, GLY89B, GLY89E, HIS4B, HIS4E, ILE5B, ILE5E, ILE69B, ILE69E, ILE71B, ILE71E, LEU118B, LEU118E, LEU154B, LEU154E, LEU188B, LEU188E, LEU23B, LEU23E, LEU46B, LEU46E, LEU76B, LEU76E, LYS191B, LYS191E, LYS26B, MET115B, MET115E, MET166B, MET166E, MET180B, MET180E, MET45B, MET45E, MET64B, MET64E, PHE120B, PHE120E, PHE159B, PHE159E, PRO121E, PRO19B, PRO19E, PRO22B, PRO22E, PRO67B, PRO67E, SER113B, SER113E, SER163B, SER163E, SER2B, SER2E, SER68B, SER68E, SER70B, SER70E, SER79B, SER79E, THR111B, THR111E, THR119B, THR119E, THR155B, THR155E, THR62B, THR62E, THR90B, TYR160B, TYR160E, TYR192B, TYR192E, TYR72B, TYR72E, VAL158B, VAL158E, VAL167B, VAL167E, VAL3B, VAL3E, VAL42B, VAL42E, VAL66B, VAL66E, VAL73B, VAL73E
• B-F: ARG117B, ARG117F
• C-E: ALA106C, ALA106E, ALA109C, ALA109E, ALA126C, ALA126E, ALA128C, ALA128E, ALA129C, ALA129E, ALA156C, ALA156E, ALA189C, ALA189E, ALA190C, ALA190E, ALA196C, ARG117C, ARG117E, ARG149C, ARG149E, ARG161C, ARG161E, ASN114C, ASN114E, ASN116C, ASN116E, ASN130C, ASN130E, ASN152C, ASN152E, ASP112C, ASP112E, ASP124C, ASP124E, ASP132C, ASP132E, ASP139C, ASP139E, ASP157C, ASP157E, ASP165C, ASP165E, ASP172C, ASP172E, CYS110C, CYS110E, GLN95C, GLY122C, GLY122E, GLY151C, GLY151E, GLY171C, GLY171E, GLY174C, GLY174E, GLY193C, GLY193E, ILE105C, ILE105E, ILE94C, LEU118C, LEU118E, LEU134C, LEU134E, LEU154C, LEU154E, LEU170C, LEU170E, LEU176C, LEU176E, LEU188C, LEU188E, LEU197C, LYS135C, LYS135E, LYS136C, LYS136E, LYS168C, LYS168E, LYS169C, LYS169E, LYS191C, LYS191E, LYS96C, MET107C, MET107E, MET115C, MET115E, MET164C, MET164E, MET166C, MET166E, PHE120C, PHE120E, PHE123C, PHE123E, PHE125C, PHE125E, PHE131C, PHE131E, PRO121C, PRO121E, PRO127C, PRO127E, SER113C, SER113E, SER163C, SER163E, THR108C, THR108E, THR111C, THR111E, THR119C, THR119E, THR142C, THR142E, THR155C, THR155E, THR183C, THR183E, THR187C, THR187E, TYR138C, TYR138E, TYR173C, TYR173E, TYR186C, TYR186E, TYR192C, TYR192E, VAL148C, VAL148E, VAL150C, VAL150E, VAL153C, VAL153E, VAL158C, VAL158E, VAL167C, VAL167E, VAL175C, VAL175E, VAL178C, VAL178E
• C-F: ALA156C, ALA156F, ALA184C, ALA184F, ALA25C, ARG117C, ARG117F, ARG161C, ARG161F, ARG217C, ARG24C, ARG24F, ARG43C, ARG43F, ARG87C, ARG87F, ASN114C, ASN114F, ASN116F, ASN40C, ASN41C, ASN41F, ASN74C, ASN74F, ASP112C, ASP112F, ASP157C, ASP157F, ASP21C, ASP21F, GLN78C, GLN78F, GLU162C, GLU162F, GLU181C, GLU181F, GLU211C, GLU6C, GLU6F, GLU75C, GLU75F, GLY20C, GLY20F, GLY44C, GLY44F, GLY61C, GLY61F, GLY63C, GLY63F, GLY65C, GLY65F, GLY89C, HIS0C, HIS4C, HIS4F, ILE5C, ILE5F, ILE69C, ILE69F, ILE71C, ILE71F, LEU118C, LEU118F, LEU154C, LEU188C, LEU188F, LEU23C, LEU23F, LEU46C, LEU46F, LEU76C, LEU76F, LYS191C, LYS191F, LYS26C, MET115C, MET115F, MET166C, MET166F, MET180C, MET180F, MET45C, MET45F, MET64C, MET64F, PHE159C, PHE159F, PRO19C, PRO19F, PRO22C, PRO22F, PRO67C, PRO67F, SER113C, SER113F, SER163C, SER163F, SER2C, SER2F, SER68C, SER68F, SER70C, SER70F, SER79C, SER79F, THR111C, THR111F, THR119C, THR119F, THR155C, THR155F, THR62C, THR62F, THR90C, THR90F, TYR160C, TYR160F, TYR192C, TYR192F, TYR72C, TYR72F, VAL158C, VAL158F, VAL167C, VAL3C, VAL3F, VAL42C, VAL42F, VAL66C, VAL66F, VAL73C, VAL73F
• D-E: ARG117D, ARG117E, ASN114E, ASP124D, ASP172D, GLU162E, GLY122D, LEU118E, LYS169D, PHE120D, PHE123D, PRO121D, PRO121E, SER163E, TYR173D
• D-F: ARG117D, ARG117F, ASN114D, ASP124F, GLU162D, GLY122F, LEU118D, LYS169F, PHE120F, PHE123F, PRO121D, PRO121F, SER163D, TYR173F
• E-F: ARG117E, ARG117F, ASN114F, ASP124E, GLU162F, GLY122E, LEU118F, LYS169E, PHE120E, PHE123E, PRO121E, PRO121F, SER163F, THR119F, TYR173E