2ISC

crystal stucture of purine nucleoside phosphorylase from trichomonas vaginalis with dadme-imm-a

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 139
  • Norm. En. per Res.: -4.7454
• 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	-8.9539	43.2555	-366.767	-332.4654	140	8	6	16128	0	27	25
A-C	-114.3263	-74.6032	-470.675	-659.6045	139	27	6	17472	6	43	49
A-D	0.0	8.1709	-13.3065	-5.1356	15	1	0	580	0	10	8
A-E	-4.1519	6.3019	-13.7169	-11.567	16	0	0	577	0	10	8
B-C	-4.4465	6.6863	-8.1562	-5.9164	15	1	0	524	0	10	8
B-D	-112.1084	-69.4411	-473.359	-654.9085	140	26	8	17454	5	42	47
B-F	0.0	7.7625	-6.4374	1.3251	15	1	0	536	0	9	9
C-E	-2.2644	39.0761	-363.279	-326.4673	138	8	6	16215	0	28	28
C-F	-5.3858	7.4962	-8.0946	-5.9842	15	1	0	567	0	10	9
D-E	-5.3368	8.2603	-12.9965	-10.073	16	1	0	561	0	10	8
D-F	0.0	26.4648	-369.934	-343.4692	138	10	6	16226	0	30	30
E-F	-84.9769	-71.8131	-459.356	-616.1461	141	22	6	17315	6	44	46

Interface residues

• A-B: ALA1B, ALA25A, ALA73A, ALA73B, ARG117A, ARG117B, ARG119A, ARG119B, ARG217B, ARG24A, ARG24B, ARG43A, ARG43B, ARG87A, ARG87B, ASN112A, ASN112B, ASN116A, ASN116B, ASN161A, ASN161B, ASN41A, ASN41B, ASN5A, ASP122A, ASP122B, ASP157A, ASP157B, ASP204A, ASP204B, ASP21A, ASP21B, CYS19A, CYS19B, CYS70A, CYS70B, CYS91B, GLN163A, GLN163B, GLN46A, GLN46B, GLU181A, GLU181B, GLU74A, GLU74B, GLU75A, GLU75B, GLY184A, GLY184B, GLY20A, GLY20B, GLY44A, GLY44B, GLY61A, GLY63A, GLY63B, GLY65A, GLY65B, GLY89A, GLY89B, HIS209B, HIS4A, HIS4B, HIS62A, HIS62B, ILE115A, ILE115B, ILE118A, ILE118B, ILE188A, ILE188B, ILE45A, ILE45B, ILE69A, ILE69B, ILE71A, ILE71B, LEU158A, LEU158B, LEU166A, LEU166B, LEU191A, LEU191B, LEU23A, LEU23B, LEU38B, LEU66A, LEU66B, LEU76A, LEU76B, LYS114A, LYS114B, MET121A, MET121B, MET180A, MET180B, MET64A, MET64B, PHE120A, PHE120B, PHE154A, PHE154B, PHE159A, PHE159B, PHE221B, PRO162A, PRO162B, PRO22A, PRO22B, PRO3A, PRO3B, PRO67A, PRO67B, SER113A, SER113B, SER203A, SER203B, SER68A, SER68B, SER78A, SER78B, THR111A, THR111B, THR156A, THR156B, THR212B, THR2A, THR2B, THR79A, THR79B, THR90A, THR90B, TYR160A, TYR160B, TYR192A, TYR192B, TYR72A, TYR72B, VAL42A, VAL42B
• A-C: ALA109A, ALA109C, ALA127A, ALA127C, ALA129A, ALA129C, ALA136A, ALA136C, ALA167A, ALA167C, ALA183A, ALA183C, ALA189A, ALA189C, ALA194A, ALA194C, ARG117A, ARG117C, ARG119A, ARG119C, ASN112A, ASN112C, ASN116A, ASN116C, ASN161A, ASN161C, ASN171A, ASN171C, ASP122A, ASP122C, ASP124A, ASP124C, ASP132A, ASP132C, ASP139A, ASP139C, ASP157A, ASP157C, ASP190A, ASP190C, CYS135A, CYS135C, GLN163A, GLN163C, GLN168A, GLN168C, GLU165A, GLU165C, GLY110A, GLY110C, GLY151A, GLY151C, GLY153A, GLY153C, GLY193A, GLY193C, HIS123A, HIS123C, HIS174A, HIS174C, ILE105A, ILE105C, ILE115A, ILE115C, ILE118A, ILE118C, ILE188A, ILE188C, ILE94A, ILE94C, LEU137C, LEU158A, LEU158C, LEU166A, LEU166C, LEU169A, LEU169C, LEU191A, LEU191C, LYS114A, LYS114C, LYS152A, LYS152C, LYS172A, LYS172C, MET121A, MET121C, MET170A, MET170C, PHE106A, PHE106C, PHE120A, PHE120C, PHE131A, PHE131C, PHE154A, PHE154C, PHE173A, PHE173C, PHE175A, PHE175C, PHE186A, PHE186C, PRO126A, PRO126C, PRO162A, PRO162C, PRO187A, PRO187C, SER108A, SER108C, SER113A, SER113C, SER130A, SER130C, SER155A, SER155C, THR107A, THR107C, THR111A, THR111C, THR128A, THR128C, THR156A, THR164A, THR164C, TYR125A, TYR125C, TYR192A, TYR192C, VAL133A, VAL133C, VAL134A, VAL134C, VAL138A, VAL138C, VAL150A, VAL150C, VAL178A
• A-D: ARG117A, ARG117D, ASP122A, ASP122D, ASP124D, HIS123D, ILE115A, ILE118A, LEU169D, LYS114A, LYS172D, MET121D, PHE120D, PHE173D, PRO162A
• A-E: ARG117A, ARG117E, ASP122A, ASP122E, ASP124A, HIS123A, ILE115E, ILE118E, LEU169A, LYS114E, LYS172A, MET121A, PHE120A, PHE173A, PRO162E, THR164E
• B-C: ARG117B, ARG117C, ASP122B, ASP122C, ASP124C, HIS123C, ILE115B, ILE118B, LEU169C, LYS114B, LYS172C, MET121C, PHE120C, PHE173C, PRO162B
• B-D: ALA109B, ALA109D, ALA127B, ALA127D, ALA129B, ALA129D, ALA136B, ALA136D, ALA167B, ALA167D, ALA183B, ALA183D, ALA189B, ALA189D, ALA194B, ALA194D, ARG117B, ARG117D, ARG119B, ARG119D, ASN112B, ASN112D, ASN116B, ASN116D, ASN161B, ASN161D, ASN171B, ASN171D, ASP122B, ASP122D, ASP124B, ASP124D, ASP132B, ASP132D, ASP139B, ASP139D, ASP157B, ASP157D, ASP190B, ASP190D, CYS135B, CYS135D, GLN163B, GLN163D, GLN168B, GLN168D, GLU165B, GLU165D, GLU74D, GLY110B, GLY110D, GLY151B, GLY151D, GLY153B, GLY153D, GLY193B, GLY193D, HIS123B, HIS123D, HIS174B, HIS174D, ILE105B, ILE105D, ILE115B, ILE115D, ILE118B, ILE118D, ILE188B, ILE188D, ILE94B, ILE94D, LEU137B, LEU158B, LEU166B, LEU166D, LEU169B, LEU169D, LEU191B, LEU191D, LYS114B, LYS114D, LYS152B, LYS152D, LYS172B, LYS172D, MET121B, MET121D, MET170B, MET170D, PHE106B, PHE106D, PHE120B, PHE120D, PHE131B, PHE131D, PHE154B, PHE154D, PHE173B, PHE173D, PHE175B, PHE175D, PHE186B, PHE186D, PRO126B, PRO126D, PRO162B, PRO162D, PRO187B, PRO187D, SER108B, SER108D, SER113B, SER113D, SER130B, SER130D, SER155B, SER155D, THR107B, THR107D, THR111B, THR111D, THR128B, THR128D, THR156B, THR156D, THR164B, THR164D, TYR125B, TYR125D, TYR192B, TYR192D, VAL133B, VAL134B, VAL134D, VAL138B, VAL138D, VAL150B, VAL150D, VAL178B, VAL178D
• B-F: ARG117B, ARG117F, ASP122B, ASP122F, ASP124B, HIS123B, ILE115F, ILE118F, LEU169B, LYS114F, LYS172B, MET121B, PHE120B, PHE173B, PRO162F
• C-E: ALA1E, ALA73C, ALA73E, ARG117C, ARG117E, ARG119C, ARG119E, ARG217C, ARG217E, ARG24C, ARG24E, ARG43C, ARG43E, ARG87C, ARG87E, ASN112C, ASN112E, ASN116C, ASN116E, ASN161C, ASN161E, ASN41C, ASN41E, ASN5C, ASN5E, ASP122C, ASP122E, ASP157C, ASP157E, ASP204C, ASP204E, ASP21C, ASP21E, CYS19C, CYS19E, CYS70C, CYS70E, GLN163C, GLN163E, GLN46C, GLN46E, GLU181C, GLU181E, GLU74C, GLU74E, GLU75C, GLU75E, GLY184C, GLY184E, GLY20C, GLY20E, GLY44C, GLY44E, GLY61C, GLY63C, GLY63E, GLY65C, GLY65E, GLY89C, GLY89E, HIS4C, HIS4E, HIS62C, HIS62E, ILE115C, ILE115E, ILE118C, ILE118E, ILE188C, ILE188E, ILE45C, ILE45E, ILE69C, ILE69E, ILE71C, ILE71E, LEU158C, LEU158E, LEU166C, LEU166E, LEU191C, LEU191E, LEU23C, LEU23E, LEU38E, LEU66C, LEU66E, LEU76C, LEU76E, LYS114C, LYS114E, MET121C, MET121E, MET180C, MET180E, MET64C, MET64E, PHE120C, PHE120E, PHE154C, PHE154E, PHE159C, PHE159E, PRO162C, PRO162E, PRO22C, PRO22E, PRO3C, PRO3E, PRO67C, PRO67E, SER113C, SER113E, SER203C, SER203E, SER68C, SER68E, SER78C, SER78E, THR111C, THR111E, THR156C, THR156E, THR2C, THR2E, THR79C, THR79E, THR90C, THR90E, TYR160C, TYR160E, TYR192C, TYR192E, TYR72C, TYR72E, TYR80C, VAL42C, VAL42E
• C-F: ARG117C, ARG117F, ASP122C, ASP122F, ASP124F, HIS123F, ILE115C, ILE118C, LEU169F, LYS114C, LYS172F, MET121F, PHE120F, PHE173F, PRO162C
• D-E: ARG117D, ARG117E, ASP122D, ASP122E, ASP124E, HIS123E, ILE115D, ILE118D, LEU169E, LYS114D, LYS172E, MET121E, PHE120E, PHE173E, PRO162D, THR164D
• D-F: ALA1D, ALA25F, ALA73D, ALA73F, ARG117D, ARG117F, ARG119D, ARG119F, ARG217D, ARG217F, ARG24D, ARG24F, ARG43D, ARG43F, ARG87D, ARG87F, ASN112D, ASN112F, ASN116D, ASN116F, ASN161D, ASN161F, ASN41D, ASN41F, ASN5F, ASP122D, ASP122F, ASP157D, ASP157F, ASP204D, ASP204F, ASP21D, ASP21F, CYS19D, CYS19F, CYS70D, CYS70F, GLN163D, GLN163F, GLN46D, GLN46F, GLU181D, GLU181F, GLU74D, GLU74F, GLU75D, GLU75F, GLY184D, GLY184F, GLY20D, GLY20F, GLY44D, GLY44F, GLY63D, GLY63F, GLY65D, GLY65F, GLY89D, GLY89F, HIS4D, HIS4F, HIS62D, HIS62F, ILE115D, ILE115F, ILE118D, ILE118F, ILE188D, ILE188F, ILE45D, ILE45F, ILE69D, ILE69F, ILE71D, ILE71F, LEU158D, LEU158F, LEU166D, LEU166F, LEU191D, LEU191F, LEU23D, LEU23F, LEU66D, LEU66F, LEU76D, LEU76F, LYS114D, LYS114F, MET121D, MET121F, MET180D, MET180F, MET64D, MET64F, PHE120D, PHE120F, PHE154D, PHE154F, PHE159D, PHE159F, PHE221D, PRO162D, PRO162F, PRO22D, PRO22F, PRO3D, PRO3F, PRO67D, PRO67F, SER113D, SER113F, SER203D, SER203F, SER68D, SER68F, SER78D, SER78F, THR111D, THR111F, THR156D, THR156F, THR212D, THR2D, THR2F, THR79D, THR79F, THR90D, THR90F, TYR160D, TYR160F, TYR192D, TYR192F, TYR72D, TYR72F, TYR80F, VAL42D, VAL42F
• E-F: ALA109E, ALA109F, ALA127E, ALA127F, ALA129E, ALA129F, ALA136E, ALA136F, ALA167E, ALA167F, ALA183E, ALA183F, ALA189E, ALA189F, ALA194E, ALA194F, ARG117E, ARG117F, ARG119E, ARG119F, ASN112E, ASN112F, ASN116E, ASN116F, ASN161E, ASN161F, ASN171E, ASN171F, ASP122E, ASP122F, ASP124E, ASP124F, ASP132E, ASP132F, ASP139E, ASP139F, ASP157E, ASP157F, ASP190E, ASP190F, CYS135E, CYS135F, GLN163E, GLN163F, GLN168E, GLN168F, GLU165E, GLU165F, GLU74F, GLY110E, GLY110F, GLY151E, GLY151F, GLY153E, GLY153F, GLY193E, GLY193F, HIS123E, HIS123F, HIS174E, HIS174F, ILE105E, ILE105F, ILE115E, ILE115F, ILE118E, ILE118F, ILE188E, ILE188F, ILE94E, ILE94F, LEU137F, LEU158E, LEU158F, LEU166E, LEU166F, LEU169E, LEU169F, LEU191E, LEU191F, LYS114E, LYS114F, LYS142E, LYS152E, LYS152F, LYS172E, LYS172F, MET121E, MET121F, MET170E, MET170F, PHE106E, PHE106F, PHE120E, PHE120F, PHE131E, PHE131F, PHE154E, PHE154F, PHE173E, PHE173F, PHE175E, PHE175F, PHE186E, PHE186F, PRO126E, PRO126F, PRO162E, PRO162F, PRO187E, PRO187F, SER108E, SER108F, SER113E, SER113F, SER130E, SER130F, SER155E, SER155F, THR107E, THR107F, THR111E, THR111F, THR128E, THR128F, THR156E, THR164E, THR164F, TYR125E, TYR125F, TYR192E, TYR192F, VAL133E, VAL133F, VAL134E, VAL134F, VAL138E, VAL138F, VAL150E, VAL150F, VAL178F