3U40

crystal structure of a purine nucleoside phosphorylase from entamoeba histolytica bound to adenosine

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 149
  • Norm. En. per Res.: -4.9298
• 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	-117.9291	-55.6011	-519.722	-693.2522	151	22	8	18339	4	30	38
A-C	-3.4938	-11.4514	-4.9994	-19.9446	12	0	0	210	1	6	3
A-E	0.0	0.0	-0.9457	-0.9457	10	0	0	124	0	7	4
A-F	-61.9876	-76.8143	-414.665	-553.4668	137	16	6	15125	6	38	35
B-C	-50.5271	-71.8573	-413.62	-536.0045	137	12	6	15124	6	38	37
B-D	-10.0695	-14.8107	-5.0037	-29.884	12	1	0	223	1	7	3
B-F	0.0	-10.6691	-5.0232	-15.6923	11	1	0	223	1	7	4
C-D	-137.2628	-73.2338	-524.05	-734.5466	149	22	9	18272	5	31	36
C-E	-10.4973	-12.7806	-1.8036	-25.0814	10	1	0	223	1	8	4
D-E	-36.2387	-30.053	-370.435	-436.7267	142	9	6	14276	3	40	39
D-F	0.0	0.0	-0.5166	-0.5166	5	0	0	80	0	5	3
E-F	-111.4965	-88.9033	-526.873	-727.2728	152	21	8	18526	6	28	32

Interface residues

• A-B: ALA114A, ALA114B, ALA134A, ALA134B, ALA142A, ALA142B, ALA145A, ALA145B, ALA146B, ALA161A, ALA161B, ALA173A, ALA173B, ALA187A, ALA187B, ALA193A, ALA193B, ALA194A, ALA194B, ALA196A, ALA196B, ALA200A, ALA200B, ARG122A, ARG122B, ARG140A, ARG140B, ARG195A, ARG195B, ARG197A, ARG197B, ASN119A, ASN119B, ASN157A, ASN157B, ASP100A, ASP100B, ASP117A, ASP117B, ASP125A, ASP125B, ASP135A, ASP135B, ASP144A, ASP144B, ASP169A, ASP169B, CYS115A, CYS115B, CYS132A, CYS132B, CYS139A, CYS139B, GLN123A, GLN123B, GLN137A, GLN137B, GLU101A, GLU101B, GLU121A, GLU121B, GLU141A, GLU141B, GLU147A, GLU147B, GLY111A, GLY111B, GLY113A, GLY113B, GLY128A, GLY128B, GLY156A, GLY156B, GLY172A, GLY172B, GLY178A, GLY178B, HIS170A, HIS170B, ILE110A, ILE110B, ILE126A, ILE126B, ILE133A, ILE133B, ILE158A, ILE158B, ILE192A, ILE192B, LEU138A, LEU138B, LEU180A, LEU180B, LEU201A, LEU201B, LYS129A, LYS129B, LYS148B, LYS154A, LYS154B, LYS175A, LYS175B, LYS176A, LYS176B, MET112A, MET112B, MET177A, MET177B, MET191A, MET191B, MET71A, MET71B, PHE120A, PHE120B, PHE136A, PHE136B, PHE99A, PHE99B, PRO127A, PRO127B, SER102A, SER118A, SER118B, SER131A, SER131B, SER160A, SER160B, SER171A, SER171B, TRP174A, TRP174B, TYR116A, TYR116B, TYR124A, TYR124B, TYR130A, TYR130B, TYR153A, TYR153B, TYR159A, TYR159B, TYR163A, TYR163B, TYR190A, TYR190B, VAL143A, VAL143B, VAL155A, VAL155B, VAL179A, VAL179B
• A-C: ALA173A, ARG122C, ASP125C, ASP167C, GLN123C, GLY128A, GLY168C, HIS170C, LYS176A, MET177A, PRO127A, SER118C
• A-E: ARG122A, ASP125A, ASP167A, GLN123A, GLY128E, LYS129E, LYS176E, MET177E, PRO127E, SER118A
• A-F: ALA161A, ALA161F, ALA188A, ALA188F, ALA24A, ALA24F, ALA50A, ALA50F, ALA66A, ALA66F, ALA78A, ALA78F, ARG122A, ARG122F, ARG195A, ARG195F, ARG222A, ARG29A, ARG29F, ARG48A, ARG48F, ARG92A, ARG92F, ASN10A, ASN10F, ASN119A, ASN119F, ASN162A, ASN162F, ASN83A, ASN83F, ASP117A, ASP117F, ASP125A, ASP125F, ASP166A, ASP166F, ASP167A, ASP167F, ASP169A, ASP169F, ASP208A, ASP26A, ASP26F, GLN123A, GLN123F, GLN43F, GLN65A, GLN65F, GLU121A, GLU121F, GLU185A, GLU185F, GLU80A, GLU80F, GLY168A, GLY168F, GLY25A, GLY25F, GLY49A, GLY49F, GLY68A, GLY68F, GLY70A, GLY70F, GLY75A, GLY75F, GLY94A, GLY94F, HIS170A, HIS170F, HIS4A, HIS4F, HIS67A, HIS67F, HIS9A, HIS9F, ILE126A, ILE126F, ILE192A, ILE192F, ILE74A, ILE74F, ILE76A, ILE76F, LEU28A, LEU28F, LEU81A, LEU81F, MET184A, MET184F, MET69A, MET69F, MET71A, MET71F, PHE120A, PHE120F, PHE164A, PHE164F, PHE84A, PHE84F, PRO27A, PRO27F, PRO6F, PRO72A, PRO72F, PRO8A, PRO8F, SER118A, SER118F, SER46A, SER46F, SER73A, SER73F, SER95A, SER95F, THR7A, THR7F, TYR124A, TYR124F, TYR159A, TYR159F, TYR163A, TYR163F, TYR165A, TYR165F, TYR77A, TYR77F, TYR79A, TYR79F, TYR85A, TYR85F, VAL30F, VAL47A, VAL47F, VAL51A, VAL51F
• B-C: ALA161B, ALA161C, ALA188B, ALA188C, ALA24B, ALA24C, ALA50B, ALA50C, ALA66B, ALA66C, ALA78B, ALA78C, ARG122B, ARG122C, ARG195B, ARG195C, ARG222B, ARG29B, ARG29C, ARG48B, ARG48C, ARG92B, ARG92C, ASN10B, ASN10C, ASN119B, ASN119C, ASN162B, ASN162C, ASN83B, ASN83C, ASP117B, ASP117C, ASP125B, ASP125C, ASP166B, ASP166C, ASP167B, ASP167C, ASP169B, ASP169C, ASP208B, ASP208C, ASP26B, ASP26C, GLN123B, GLN123C, GLN43B, GLU121B, GLU121C, GLU185B, GLU185C, GLU80B, GLU80C, GLY168B, GLY168C, GLY25B, GLY25C, GLY49B, GLY49C, GLY68B, GLY68C, GLY70B, GLY70C, GLY75B, GLY75C, GLY94B, GLY94C, HIS170B, HIS170C, HIS4B, HIS4C, HIS67B, HIS67C, HIS9B, HIS9C, ILE126B, ILE126C, ILE192B, ILE192C, ILE74B, ILE74C, ILE76B, ILE76C, LEU28B, LEU28C, LEU81B, LEU81C, MET184B, MET184C, MET69B, MET69C, MET71B, MET71C, PHE120B, PHE120C, PHE164B, PHE164C, PHE226B, PHE84B, PHE84C, PRO27B, PRO27C, PRO72B, PRO72C, PRO8B, PRO8C, SER118B, SER118C, SER207C, SER46B, SER46C, SER73B, SER73C, SER95B, SER95C, THR7B, THR7C, TYR124B, TYR124C, TYR159B, TYR159C, TYR163B, TYR163C, TYR165B, TYR165C, TYR77B, TYR77C, TYR79B, TYR79C, TYR85B, VAL30B, VAL30C, VAL47B, VAL47C, VAL51B, VAL51C
• B-D: ALA173D, ARG122B, ASP125B, ASP167B, GLN123B, GLY128D, GLY168B, HIS170B, LYS176D, MET177D, PRO127D, SER118B
• B-F: ALA173B, ARG122F, ASP125F, ASP167F, GLN123F, GLY128B, GLY168F, HIS170F, LYS176B, MET177B, PRO127B
• C-D: ALA114C, ALA114D, ALA134C, ALA134D, ALA142C, ALA142D, ALA145C, ALA145D, ALA161C, ALA161D, ALA173C, ALA173D, ALA187C, ALA187D, ALA188C, ALA188D, ALA193C, ALA193D, ALA194C, ALA194D, ALA196C, ALA196D, ALA200C, ALA200D, ARG122C, ARG122D, ARG140C, ARG140D, ARG195C, ARG195D, ARG197C, ARG197D, ASN119C, ASN119D, ASN157C, ASN157D, ASP100C, ASP100D, ASP117C, ASP117D, ASP125C, ASP125D, ASP135C, ASP135D, ASP144C, ASP144D, ASP169C, ASP169D, CYS115C, CYS115D, CYS132C, CYS132D, CYS139C, CYS139D, GLN123C, GLN123D, GLN137C, GLN137D, GLU101C, GLU101D, GLU121C, GLU121D, GLU141C, GLU141D, GLU147C, GLU147D, GLY111C, GLY111D, GLY113C, GLY113D, GLY128C, GLY128D, GLY156C, GLY156D, GLY172C, GLY172D, GLY178C, GLY178D, HIS170C, HIS170D, ILE110C, ILE110D, ILE126C, ILE126D, ILE133C, ILE133D, ILE158C, ILE158D, ILE192C, ILE192D, LEU138C, LEU138D, LEU180C, LEU180D, LEU201C, LEU201D, LYS129C, LYS129D, LYS154D, LYS175C, LYS175D, LYS176C, LYS176D, MET112C, MET112D, MET177C, MET177D, MET191C, MET191D, MET71C, MET71D, PHE120C, PHE120D, PHE136C, PHE136D, PHE99C, PHE99D, PRO127C, PRO127D, SER118C, SER118D, SER131C, SER131D, SER160C, SER160D, SER171C, SER171D, TRP174C, TRP174D, TYR116C, TYR116D, TYR124C, TYR124D, TYR130C, TYR130D, TYR153C, TYR153D, TYR159C, TYR159D, TYR163C, TYR163D, TYR190C, TYR190D, VAL143C, VAL143D, VAL155C, VAL155D, VAL179C, VAL179D
• C-E: ALA173C, ARG122E, ASP167E, GLN123E, GLY128C, GLY168E, HIS170E, LYS176C, MET177C, PRO127C
• D-E: ALA161D, ALA161E, ALA188D, ALA24D, ALA24E, ALA50D, ALA50E, ALA66D, ALA66E, ALA78D, ALA78E, ARG122D, ARG122E, ARG195D, ARG195E, ARG222D, ARG29D, ARG29E, ARG48D, ARG48E, ARG92D, ARG92E, ASN10D, ASN10E, ASN119D, ASN119E, ASN162D, ASN162E, ASN45D, ASN83D, ASN83E, ASP117D, ASP117E, ASP125D, ASP166D, ASP166E, ASP167D, ASP167E, ASP169D, ASP169E, ASP208D, ASP208E, ASP26D, ASP26E, GLN123D, GLN123E, GLN43D, GLU121D, GLU121E, GLU185D, GLU185E, GLU80D, GLU80E, GLY168D, GLY168E, GLY25D, GLY25E, GLY49D, GLY49E, GLY68D, GLY68E, GLY70D, GLY70E, GLY75D, GLY75E, GLY94D, GLY94E, HIS170D, HIS170E, HIS4D, HIS4E, HIS67D, HIS67E, HIS9D, HIS9E, ILE126D, ILE192D, ILE192E, ILE74D, ILE74E, ILE76D, ILE76E, LEU28D, LEU28E, LEU81D, LEU81E, LYS216D, LYS216E, MET184D, MET184E, MET217E, MET69D, MET69E, MET71D, MET71E, PHE120D, PHE120E, PHE164D, PHE164E, PHE226D, PHE226E, PHE84D, PHE84E, PRO27D, PRO27E, PRO6E, PRO72D, PRO72E, PRO8D, PRO8E, SER118D, SER118E, SER207D, SER207E, SER46D, SER46E, SER73D, SER73E, SER95D, SER95E, THR218E, THR7D, THR7E, TYR124D, TYR124E, TYR159D, TYR159E, TYR163D, TYR163E, TYR165D, TYR165E, TYR77D, TYR77E, TYR79D, TYR79E, TYR85D, TYR85E, VAL30E, VAL47D, VAL47E, VAL51D, VAL51E
• D-F: ARG122D, ASP125D, GLN123D, GLY128F, PRO127F
• E-F: ALA114E, ALA114F, ALA134E, ALA134F, ALA142E, ALA142F, ALA145E, ALA145F, ALA146F, ALA161E, ALA161F, ALA173E, ALA173F, ALA187E, ALA187F, ALA188F, ALA193E, ALA193F, ALA194E, ALA194F, ALA196E, ALA196F, ALA200E, ALA200F, ARG122E, ARG122F, ARG140E, ARG140F, ARG195E, ARG195F, ARG197E, ARG197F, ASN119E, ASN119F, ASN157E, ASN157F, ASN162F, ASP100E, ASP100F, ASP117E, ASP117F, ASP125E, ASP125F, ASP135E, ASP135F, ASP144E, ASP144F, ASP169E, ASP169F, CYS115E, CYS115F, CYS132E, CYS132F, CYS139E, CYS139F, GLN123F, GLN137E, GLN137F, GLU101E, GLU101F, GLU121E, GLU121F, GLU141E, GLU141F, GLU147E, GLU147F, GLY111E, GLY111F, GLY113E, GLY113F, GLY128E, GLY128F, GLY156E, GLY156F, GLY172E, GLY172F, GLY178E, GLY178F, HIS170E, HIS170F, ILE110E, ILE110F, ILE126E, ILE126F, ILE133E, ILE133F, ILE158E, ILE158F, ILE192E, ILE192F, LEU138E, LEU138F, LEU180E, LEU180F, LEU201E, LEU201F, LYS129E, LYS129F, LYS148F, LYS154F, LYS175E, LYS175F, LYS176E, LYS176F, MET112E, MET112F, MET177E, MET177F, MET191E, MET191F, MET71E, MET71F, PHE120E, PHE120F, PHE136E, PHE136F, PHE99E, PHE99F, PRO127E, PRO127F, SER102E, SER102F, SER118E, SER118F, SER131E, SER131F, SER160E, SER160F, SER171E, SER171F, TRP174E, TRP174F, TYR116E, TYR116F, TYR124E, TYR124F, TYR130E, TYR130F, TYR153E, TYR153F, TYR159E, TYR159F, TYR163E, TYR163F, TYR190E, TYR190F, VAL143E, VAL143F, VAL155E, VAL155F, VAL179E, VAL179F