3OOE

crystal structure of e. coli purine nucleoside phosphorylase with po4

• Total interactions analyzed: 15
• Total true interactions: 13
• Strongest Interaction:
  • Chains: A-F
  • Int. Res.: 146
  • Norm. En. per Res.: -5.6022
• 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	-4.3965	7.4435	-16.2886	-13.2417	19	1	0	694	0	14	18
A-C	0.0	6.3325	-14.6648	-8.3323	17	1	0	644	0	14	18
A-D	-6.6631	48.4479	-403.642	-361.8572	146	10	7	17760	0	56	40
A-F	-110.5396	-179.1502	-528.231	-817.9208	146	25	20	18226	12	70	60
B-C	-4.7051	4.8671	-16.3662	-16.2042	17	1	0	659	0	13	18
B-D	-99.7166	-146.2054	-528.719	-774.6411	142	23	20	18291	9	71	61
B-E	0.0	3.8658	-388.605	-384.7392	137	9	6	16568	0	54	34
C-D	0.0	0.0	-0.0016	-0.0016	2	0	0	1	0	3	1
C-E	-78.694	-82.6742	-512.249	-673.6172	141	22	20	17905	8	69	59
C-F	-8.5393	38.8946	-397.704	-367.3486	150	8	7	17705	0	57	37
D-E	-4.3442	6.9982	-15.7477	-13.0937	16	1	0	639	0	13	17
D-F	-5.243	8.0185	-13.6683	-10.8928	16	1	0	608	0	13	17
E-F	-4.8736	7.8279	-15.1872	-12.2329	15	1	0	628	0	13	17

Interface residues

• A-B: ARG117A, ARG117B, ASP122A, ASP122B, ASP124B, ASP163A, GLY164A, HIS123B, ILE118A, LEU158A, LYS114A, LYS121B, LYS172B, PHE120B, PRO162A, SER161A, TYR173B, VAL115A, VAL169B
• A-C: ARG117A, ARG117C, ASP122A, ASP122C, ASP124A, ASP163C, HIS123A, ILE118C, LEU158C, LYS114C, LYS121A, LYS172A, PHE120A, PRO162C, TYR173A, VAL115C, VAL169A
• A-D: ALA156A, ALA156D, ALA1D, ALA214A, ALA215A, ALA25A, ARG117A, ARG117D, ARG119A, ARG119D, ARG217A, ARG24A, ARG24D, ARG43A, ARG43D, ARG87A, ARG87D, ASN116A, ASN116D, ASN41A, ASN41D, ASN6D, ASP112A, ASP112D, ASP122A, ASP122D, ASP157A, ASP157D, ASP163A, ASP163D, ASP204A, ASP21A, ASP21D, ASP79A, ASP79D, CYS69A, CYS69D, GLN211A, GLN218A, GLU181A, GLU181D, GLU191A, GLU191D, GLU75A, GLU75D, GLY184A, GLY184D, GLY187A, GLY187D, GLY20A, GLY20D, GLY44A, GLY44D, GLY61A, GLY63A, GLY63D, GLY65A, GLY65D, GLY89A, GLY89D, HIS4A, HIS4D, HIS62A, HIS62D, ILE118A, ILE118D, ILE5A, ILE5D, ILE66A, ILE66D, ILE71A, ILE71D, LEU158A, LEU158D, LEU23A, LEU23D, LEU46A, LEU46D, LEU76A, LEU76D, LYS114A, LYS114D, LYS121A, LYS121D, LYS74A, LYS74D, MET166A, MET166D, MET180A, MET180D, MET45A, MET45D, MET60D, MET64A, MET64D, PHE120A, PHE120D, PHE154A, PHE154D, PHE159A, PHE159D, PHE192A, PHE192D, PHE221A, PRO162A, PRO162D, PRO19A, PRO19D, PRO22A, PRO22D, PRO3A, PRO3D, PRO67A, PRO67D, SER113A, SER113D, SER161A, SER161D, SER203A, SER203D, SER68A, SER68D, SER70A, SER70D, SER90A, SER90D, THR111A, THR111D, THR212A, THR213A, THR2A, THR2D, THR73A, THR73D, THR78A, THR78D, TYR160A, TYR160D, TYR72A, TYR72D, VAL115A, VAL115D, VAL188A, VAL188D, VAL42A, VAL42D
• A-F: ALA109A, ALA109F, ALA126A, ALA126F, ALA127A, ALA127F, ALA129A, ALA129F, ALA137A, ALA137F, ALA140A, ALA156A, ALA156F, ALA183A, ALA183F, ALA189A, ALA189F, ALA190A, ALA190F, ALA196F, ARG117A, ARG117F, ARG119A, ARG119F, ARG135A, ARG135F, ARG149A, ARG149F, ASN116A, ASN116F, ASN136A, ASN136F, ASN152A, ASN152F, ASP112A, ASP112F, ASP122A, ASP122F, ASP124A, ASP124F, ASP130A, ASP130F, ASP132A, ASP132F, ASP139A, ASP139F, ASP157A, ASP157F, ASP163A, ASP163F, ASP168A, ASP168F, CYS110A, CYS110F, GLU165A, GLU165F, GLU171A, GLU171F, GLU191A, GLU191F, GLY106A, GLY106F, GLY108A, GLY108F, GLY151A, GLY151F, GLY164A, GLY164F, GLY174A, GLY174F, GLY187A, GLY187F, GLY193A, GLY193F, HIS123A, HIS123F, ILE105A, ILE105F, ILE118A, ILE118F, ILE128A, ILE128F, ILE175A, ILE175F, LEU153A, LEU153F, LEU176A, LEU176F, LEU197F, LEU234A, LYS114A, LYS114F, LYS121A, LYS121F, LYS142A, LYS142F, LYS172A, LYS172F, MET107A, MET107F, MET133A, MET133F, MET166A, MET166F, MET170A, MET170F, PHE120A, PHE120F, PHE125A, PHE125F, PHE131A, PHE131F, PHE154A, PHE154F, PHE167A, PHE167F, PHE192A, PHE192F, PRO162A, PRO162F, SER113A, SER113F, SER155A, SER155F, SER161A, SER161F, THR111A, THR111F, TYR173A, TYR173F, TYR186A, TYR186F, VAL115A, VAL115F, VAL134A, VAL134F, VAL138A, VAL138F, VAL150A, VAL150F, VAL169A, VAL169F, VAL178A, VAL178F, VAL188A, VAL188F
• B-C: ARG117B, ARG117C, ASP122B, ASP122C, ASP124C, ASP163B, HIS123C, ILE118B, LEU158B, LYS114B, LYS121C, LYS172C, PHE120C, PRO162B, TYR173C, VAL115B, VAL169C
• B-D: ALA109B, ALA109D, ALA126B, ALA126D, ALA127B, ALA127D, ALA129B, ALA129D, ALA137B, ALA137D, ALA148B, ALA183B, ALA183D, ALA189B, ALA189D, ALA190B, ALA190D, ALA196D, ARG117B, ARG117D, ARG119B, ARG119D, ARG135B, ARG135D, ARG149B, ARG149D, ASN116B, ASN116D, ASN136B, ASN136D, ASN152B, ASN152D, ASP112B, ASP112D, ASP122B, ASP122D, ASP124B, ASP124D, ASP130B, ASP130D, ASP132B, ASP132D, ASP139B, ASP139D, ASP157B, ASP157D, ASP163B, ASP163D, ASP168B, ASP168D, CYS110B, CYS110D, GLU165B, GLU165D, GLU171B, GLU171D, GLU191B, GLU191D, GLY106B, GLY106D, GLY108B, GLY108D, GLY151B, GLY151D, GLY164B, GLY164D, GLY174B, GLY174D, GLY187B, GLY187D, GLY193B, GLY193D, HIS123B, HIS123D, ILE105B, ILE105D, ILE118B, ILE118D, ILE128B, ILE128D, ILE175B, ILE175D, LEU153B, LEU153D, LEU176B, LEU176D, LEU197D, LYS114B, LYS114D, LYS121B, LYS121D, LYS142B, LYS142D, LYS172B, LYS172D, MET107B, MET107D, MET133B, MET133D, MET166B, MET166D, MET170B, MET170D, PHE120B, PHE120D, PHE125B, PHE125D, PHE131B, PHE131D, PHE154B, PHE154D, PHE167B, PHE167D, PHE192B, PHE192D, SER113B, SER113D, SER155B, SER155D, SER161B, SER161D, THR111B, THR111D, TYR173B, TYR173D, TYR186B, TYR186D, VAL115B, VAL115D, VAL134B, VAL134D, VAL138B, VAL138D, VAL150B, VAL150D, VAL169B, VAL169D, VAL178B, VAL178D, VAL188B, VAL188D, VAL94B
• B-E: ALA156B, ALA156E, ALA25B, ALA25E, ARG117B, ARG117E, ARG119B, ARG119E, ARG24B, ARG24E, ARG43B, ARG43E, ARG87B, ARG87E, ASN116B, ASN116E, ASN41B, ASN41E, ASP112B, ASP112E, ASP122B, ASP122E, ASP157B, ASP157E, ASP163B, ASP163E, ASP21B, ASP21E, ASP79B, ASP79E, CYS69B, CYS69E, GLU181B, GLU181E, GLU191B, GLU191E, GLU75B, GLU75E, GLY184B, GLY184E, GLY187B, GLY187E, GLY20B, GLY20E, GLY44B, GLY44E, GLY61B, GLY61E, GLY63B, GLY63E, GLY65B, GLY65E, GLY89B, GLY89E, HIS4B, HIS4E, HIS62B, HIS62E, ILE118B, ILE118E, ILE5B, ILE5E, ILE66B, ILE66E, ILE71B, ILE71E, LEU158B, LEU158E, LEU23B, LEU23E, LEU46B, LEU46E, LEU76B, LEU76E, LYS114B, LYS114E, LYS121B, LYS121E, LYS74B, LYS74E, MET166B, MET166E, MET180B, MET180E, MET45B, MET45E, MET60B, MET60E, MET64B, MET64E, PHE120B, PHE120E, PHE154B, PHE154E, PHE159B, PHE159E, PHE192B, PHE192E, PRO162B, PRO162E, PRO19B, PRO19E, PRO22B, PRO22E, PRO3B, PRO3E, PRO67B, PRO67E, SER113B, SER113E, SER161B, SER161E, SER203B, SER68B, SER68E, SER70B, SER70E, SER90B, SER90E, THR111B, THR111E, THR2B, THR2E, THR73B, THR73E, THR78B, THR78E, TYR160B, TYR160E, TYR72B, TYR72E, VAL115B, VAL115E, VAL188B, VAL188E, VAL42B, VAL42E
• C-D: ARG117C, ASP122D
• C-E: ALA109C, ALA109E, ALA126C, ALA126E, ALA127C, ALA127E, ALA129C, ALA129E, ALA137C, ALA137E, ALA148C, ALA148E, ALA183C, ALA183E, ALA189C, ALA189E, ALA190C, ALA190E, ALA196E, ARG117C, ARG117E, ARG119C, ARG119E, ARG135C, ARG135E, ARG149C, ARG149E, ASN116C, ASN116E, ASN136C, ASN136E, ASN152C, ASN152E, ASP112C, ASP112E, ASP122C, ASP122E, ASP124C, ASP124E, ASP130C, ASP130E, ASP132C, ASP132E, ASP139C, ASP139E, ASP157C, ASP157E, ASP163C, ASP163E, ASP168C, ASP168E, CYS110C, CYS110E, GLU165C, GLU165E, GLU171C, GLU171E, GLU191C, GLU191E, GLY106C, GLY106E, GLY108C, GLY108E, GLY151C, GLY151E, GLY164C, GLY164E, GLY174C, GLY174E, GLY187C, GLY187E, GLY193C, GLY193E, HIS123C, HIS123E, ILE105C, ILE105E, ILE118C, ILE118E, ILE128C, ILE128E, ILE175C, ILE175E, LEU153C, LEU153E, LEU176C, LEU176E, LEU197E, LYS114C, LYS114E, LYS121C, LYS121E, LYS142C, LYS142E, LYS172C, LYS172E, MET107C, MET107E, MET133C, MET133E, MET166C, MET166E, MET170C, MET170E, PHE120C, PHE120E, PHE125C, PHE125E, PHE131C, PHE131E, PHE154C, PHE154E, PHE167C, PHE167E, PHE192C, PHE192E, PRO162E, SER113C, SER113E, SER155C, SER155E, SER161E, THR111C, THR111E, TYR173C, TYR173E, TYR186C, TYR186E, VAL115C, VAL115E, VAL134C, VAL134E, VAL138C, VAL138E, VAL150C, VAL150E, VAL169C, VAL169E, VAL178E, VAL188C, VAL188E
• C-F: ALA156C, ALA156F, ALA1C, ALA214F, ALA215F, ALA25F, ARG117C, ARG117F, ARG119C, ARG119F, ARG217F, ARG24C, ARG24F, ARG43C, ARG43F, ARG87C, ARG87F, ASN116C, ASN116F, ASN40C, ASN41C, ASN41F, ASN6C, ASP112C, ASP112F, ASP122C, ASP122F, ASP157C, ASP157F, ASP163C, ASP163F, ASP204F, ASP21C, ASP21F, ASP79C, ASP79F, CYS69C, CYS69F, GLN211F, GLN218F, GLU165C, GLU181C, GLU181F, GLU191C, GLU191F, GLU75C, GLU75F, GLY164C, GLY184C, GLY184F, GLY187C, GLY187F, GLY20C, GLY20F, GLY44C, GLY44F, GLY61C, GLY61F, GLY63C, GLY63F, GLY65C, GLY65F, GLY89C, GLY89F, HIS4C, HIS4F, HIS62C, HIS62F, ILE118C, ILE118F, ILE5C, ILE5F, ILE66C, ILE66F, ILE71C, ILE71F, LEU158C, LEU158F, LEU23C, LEU23F, LEU46C, LEU46F, LEU76C, LEU76F, LYS114C, LYS114F, LYS121C, LYS121F, LYS74C, LYS74F, MET166C, MET166F, MET180C, MET180F, MET45C, MET45F, MET60C, MET60F, MET64C, MET64F, PHE120C, PHE120F, PHE154C, PHE154F, PHE159C, PHE159F, PHE192C, PHE192F, PHE221F, PRO162C, PRO162F, PRO19C, PRO19F, PRO22C, PRO22F, PRO3C, PRO3F, PRO67C, PRO67F, SER113C, SER113F, SER161C, SER161F, SER203F, SER68C, SER68F, SER70C, SER70F, SER90C, SER90F, THR111C, THR111F, THR212F, THR213F, THR2C, THR2F, THR73C, THR73F, THR78C, THR78F, TYR160C, TYR160F, TYR72C, TYR72F, VAL115C, VAL115F, VAL188C, VAL188F, VAL42C, VAL42F
• D-E: ARG117D, ARG117E, ASP122D, ASP122E, ASP124D, HIS123D, ILE118E, LEU158E, LYS114E, LYS121D, LYS121E, LYS172D, PHE120D, PRO162E, TYR173D, VAL115E
• D-F: ARG117D, ARG117F, ASP122D, ASP122F, ASP124F, HIS123F, ILE118D, LEU158D, LYS114D, LYS121D, LYS121F, LYS172F, PHE120F, PRO162D, TYR173F, VAL115D
• E-F: ARG117E, ARG117F, ASP122E, ASP122F, ASP124E, HIS123E, ILE118F, LEU158F, LYS114F, LYS121E, LYS172E, PHE120E, PRO162F, TYR173E, VAL115F