1Q1G

crystal structure of plasmodium falciparum pnp with 5'-methylthio- immucillin-h

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 123
  • Norm. En. per Res.: -3.8785
• 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	-35.3052	6.1711	-555.793	-584.9271	185	21	21	21640	0	74	54
A-C	-2.6821	-34.9232	-24.0024	-61.6076	19	0	1	1089	2	4	6
A-E	-3.0887	-35.6409	-25.9237	-64.6533	19	0	1	1085	3	4	6
A-F	-73.9043	-43.4806	-354.258	-471.6428	122	13	15	13039	6	32	42
B-C	-72.3233	-42.3131	-362.421	-477.0573	123	14	15	13048	6	33	43
B-D	-2.2979	-35.0959	-27.2662	-64.66	19	0	1	1127	3	4	6
B-F	-2.4206	-33.4444	-24.6733	-60.5383	19	0	1	1045	2	4	6
C-D	-38.2394	7.901	-559.409	-589.7473	182	25	20	21712	0	74	54
C-E	0.0	-35.9281	-24.9192	-60.8473	19	0	1	1055	2	4	6
D-E	-71.7313	-37.8482	-373.278	-482.8575	127	9	15	13262	6	32	42
D-F	-2.2578	-35.3357	-24.5419	-62.1354	19	0	1	1055	2	4	6
E-F	-32.5527	8.5447	-562.094	-586.1021	185	29	21	21814	0	75	55

Interface residues

• A-B: ALA69A, ALA69B, ALA72A, ALA72B, ARG113A, ARG113B, ARG116A, ARG116B, ARG169A, ARG169B, ARG195A, ARG195B, ARG27A, ARG27B, ARG45A, ARG45B, ARG6A, ARG6B, ARG88A, ARG88B, ASN163A, ASN163B, ASN219A, ASN219B, ASN220A, ASN220B, ASN3B, ASN44A, ASN44B, ASN81A, ASN81B, ASP115A, ASP115B, ASP158A, ASP158B, ASP206A, ASP206B, ASP213A, ASP213B, ASP216A, ASP216B, ASP218A, ASP218B, ASP24A, ASP24B, CYS208A, CYS208B, CYS71A, CYS71B, CYS74A, CYS74B, GLN80A, GLN80B, GLU114A, GLU114B, GLU184A, GLU184B, GLU214A, GLU214B, GLU46A, GLU46B, GLU76A, GLU76B, GLU77A, GLU77B, GLY124A, GLY124B, GLY207A, GLY207B, GLY215A, GLY215B, GLY23A, GLY23B, GLY26A, GLY26B, GLY65A, GLY65B, GLY67A, GLY67B, GLY70A, GLY70B, GLY90A, GLY90B, HIS119A, HIS119B, HIS123A, HIS123B, HIS64A, HIS64B, HIS7A, HIS7B, ILE122A, ILE122B, ILE165A, ILE165B, ILE166A, ILE166B, ILE191A, ILE191B, LEU120A, LEU120B, LEU121A, LEU121B, LEU170A, LEU194A, LEU194B, LEU221A, LEU221B, LEU4A, LEU4B, LEU5A, LEU5B, LEU78A, LEU78B, LEU8A, LEU8B, LYS164A, LYS164B, LYS196B, LYS211A, LYS211B, LYS30A, LYS48A, LYS48B, LYS9A, LYS9B, MET159A, MET159B, MET183A, MET183B, PHE126A, PHE126B, PHE217A, PHE217B, PHE75A, PHE75B, PRO162A, PRO162B, PRO167A, PRO167B, PRO209A, PRO209B, PRO25A, PRO25B, SER118A, SER118B, SER156A, SER156B, SER157A, SER157B, SER168A, SER168B, SER63A, SER63B, SER68A, SER68B, SER91A, SER91B, THR187A, THR187B, THR193B, TRP212A, TRP212B, TYR160A, TYR160B, TYR161A, TYR161B, TYR173A, TYR173B, TYR43A, TYR43B, TYR47A, TYR47B, VAL112A, VAL112B, VAL117A, VAL117B, VAL190A, VAL190B, VAL22A, VAL22B, VAL66A, VAL66B, VAL73A, VAL73B
• A-C: ALA176C, ALA178C, ARG116A, ARG169C, ASN163A, ASN177C, ASP125C, ASP172C, GLU171C, GLY124C, HIS123C, ILE165A, ILE166A, LEU120A, LYS164A, LYS175C, PRO167A, SER174C, TYR173C
• A-E: ALA176A, ALA178A, ARG116E, ARG169A, ASN163E, ASN177A, ASP125A, ASP172A, GLU171A, GLY124A, HIS123A, ILE165E, ILE166E, LEU120E, LYS164E, LYS175A, PRO167E, SER174A, TYR173A
• A-F: ALA110A, ALA110F, ALA111A, ALA111F, ALA128A, ALA128F, ALA176A, ALA176F, ALA178A, ALA178F, ALA179A, ALA179F, ALA186A, ALA186F, ARG113A, ARG113F, ARG169A, ARG169F, ARG195A, ARG195F, ASN109A, ASN109F, ASN139A, ASN139F, ASN151A, ASN151F, ASN177A, ASN177F, ASP115A, ASP115F, ASP125A, ASP125F, ASP131A, ASP131F, ASP133A, ASP133F, ASP136A, ASP136F, ASP172A, ASP172F, GLN143A, GLN143F, GLN96A, GLN96F, GLU114A, GLU114F, GLU171A, GLU171F, GLY124A, GLY124F, GLY130A, GLY130F, GLY152A, GLY152F, GLY192A, GLY192F, HIS119A, HIS119F, HIS123A, HIS123F, ILE122A, ILE122F, ILE153A, ILE153F, ILE191A, ILE191F, LEU121A, LEU121F, LEU170A, LEU170F, LEU194A, LEU194F, LEU95A, LEU95F, LEU99A, LEU99F, LYS140A, LYS140F, LYS175A, LYS175F, LYS196A, LYS196F, MET189A, MET189F, PHE126A, PHE126F, PHE132A, PHE132F, PRO127A, PRO127F, PRO167A, PRO167F, SER118A, SER118F, SER154A, SER154F, SER156A, SER156F, SER157A, SER157F, SER168A, SER168F, SER174A, SER174F, THR137A, THR193A, THR193F, TYR135A, TYR135F, TYR173A, TYR173F, VAL112A, VAL112F, VAL129A, VAL129F, VAL134A, VAL155A, VAL155F, VAL190A, VAL190F, VAL197A, VAL197F
• B-C: ALA110B, ALA110C, ALA111B, ALA111C, ALA128B, ALA128C, ALA176B, ALA176C, ALA178B, ALA178C, ALA179B, ALA179C, ALA186B, ALA186C, ARG113B, ARG113C, ARG169B, ARG169C, ARG195B, ARG195C, ASN109B, ASN109C, ASN139B, ASN139C, ASN151B, ASN151C, ASN177B, ASN177C, ASP115B, ASP115C, ASP125B, ASP125C, ASP131B, ASP131C, ASP133B, ASP133C, ASP136B, ASP136C, ASP172B, ASP172C, GLN143B, GLN143C, GLN96B, GLN96C, GLU114B, GLU114C, GLU171B, GLU171C, GLY124B, GLY124C, GLY130B, GLY130C, GLY152B, GLY152C, GLY192B, GLY192C, HIS119B, HIS119C, HIS123B, HIS123C, ILE122B, ILE122C, ILE153B, ILE153C, ILE191B, ILE191C, LEU121B, LEU121C, LEU170B, LEU170C, LEU194B, LEU194C, LEU95B, LEU95C, LEU99B, LEU99C, LYS140B, LYS140C, LYS175B, LYS175C, LYS196B, LYS196C, LYS198B, MET189B, MET189C, PHE126B, PHE126C, PHE132B, PHE132C, PRO127B, PRO127C, PRO167B, PRO167C, SER118B, SER118C, SER154B, SER154C, SER156B, SER156C, SER157B, SER157C, SER168B, SER168C, SER174B, SER174C, THR137B, THR193B, THR193C, TYR135B, TYR135C, TYR173B, TYR173C, VAL112B, VAL112C, VAL129B, VAL129C, VAL134B, VAL155B, VAL155C, VAL190B, VAL190C, VAL197B, VAL197C
• B-D: ALA176B, ALA178B, ARG116D, ARG169B, ASN163D, ASN177B, ASP125B, ASP172B, GLU171B, GLY124B, HIS123B, ILE165D, ILE166D, LEU120D, LYS164D, LYS175B, PRO167D, SER174B, TYR173B
• B-F: ALA176F, ALA178F, ARG116B, ARG169F, ASN163B, ASN177F, ASP125F, ASP172F, GLU171F, GLY124F, HIS123F, ILE165B, ILE166B, LEU120B, LYS164B, LYS175F, PRO167B, SER174F, TYR173F
• C-D: ALA69C, ALA69D, ALA72C, ALA72D, ARG113C, ARG113D, ARG116C, ARG116D, ARG169C, ARG169D, ARG195C, ARG195D, ARG27C, ARG27D, ARG45C, ARG45D, ARG6C, ARG6D, ARG88C, ARG88D, ASN163C, ASN163D, ASN219C, ASN219D, ASN220C, ASN220D, ASN3C, ASN3D, ASN44C, ASN44D, ASN81C, ASN81D, ASP115C, ASP115D, ASP158C, ASP158D, ASP206C, ASP206D, ASP213C, ASP213D, ASP216C, ASP216D, ASP218C, ASP218D, ASP24C, ASP24D, CYS208C, CYS208D, CYS71C, CYS71D, CYS74C, CYS74D, GLN80C, GLN80D, GLU114C, GLU114D, GLU184C, GLU184D, GLU214C, GLU46C, GLU46D, GLU76C, GLU76D, GLU77C, GLU77D, GLY124C, GLY124D, GLY207C, GLY207D, GLY215C, GLY215D, GLY23C, GLY23D, GLY26C, GLY26D, GLY65C, GLY65D, GLY67C, GLY67D, GLY70C, GLY70D, GLY90C, GLY90D, HIS119C, HIS119D, HIS123C, HIS123D, HIS64C, HIS64D, HIS7C, HIS7D, ILE122C, ILE122D, ILE165C, ILE165D, ILE166C, ILE166D, ILE191C, ILE191D, LEU120C, LEU120D, LEU121C, LEU121D, LEU170D, LEU194C, LEU194D, LEU221C, LEU221D, LEU4C, LEU4D, LEU5C, LEU5D, LEU78C, LEU78D, LEU8C, LEU8D, LYS164C, LYS164D, LYS211C, LYS211D, LYS30C, LYS48C, LYS48D, LYS9C, LYS9D, MET159C, MET159D, MET183C, MET183D, PHE126C, PHE126D, PHE217C, PHE217D, PHE75C, PHE75D, PRO162C, PRO162D, PRO167C, PRO167D, PRO209C, PRO209D, PRO25C, PRO25D, SER118C, SER118D, SER156C, SER156D, SER157C, SER157D, SER168C, SER168D, SER63C, SER63D, SER68C, SER68D, SER91C, SER91D, THR187C, THR187D, TRP212C, TRP212D, TYR160C, TYR160D, TYR161C, TYR161D, TYR173C, TYR173D, TYR43C, TYR43D, TYR47C, TYR47D, VAL112C, VAL112D, VAL117C, VAL117D, VAL190C, VAL22C, VAL22D, VAL66C, VAL66D, VAL73C, VAL73D
• C-E: ALA176E, ALA178E, ARG116C, ARG169E, ASN163C, ASN177E, ASP125E, ASP172E, GLU171E, GLY124E, HIS123E, ILE165C, ILE166C, LEU120C, LYS164C, LYS175E, PRO167C, SER174E, TYR173E
• D-E: ALA110D, ALA110E, ALA111D, ALA111E, ALA128D, ALA128E, ALA176D, ALA176E, ALA178D, ALA178E, ALA179D, ALA179E, ALA186D, ALA186E, ARG113D, ARG113E, ARG169D, ARG169E, ARG195D, ARG195E, ASN109D, ASN109E, ASN139D, ASN139E, ASN151D, ASN151E, ASN177D, ASN177E, ASP115D, ASP115E, ASP125D, ASP125E, ASP131D, ASP131E, ASP133D, ASP133E, ASP136D, ASP136E, ASP172D, ASP172E, CYS108E, GLN143D, GLN96D, GLN96E, GLU114D, GLU114E, GLU171D, GLU171E, GLY124D, GLY124E, GLY130D, GLY130E, GLY152D, GLY152E, GLY192D, GLY192E, GLY200E, HIS119D, HIS119E, HIS123D, HIS123E, ILE107E, ILE122D, ILE122E, ILE153D, ILE153E, ILE191D, ILE191E, LEU121D, LEU121E, LEU170D, LEU170E, LEU194D, LEU194E, LEU95D, LEU95E, LEU99D, LEU99E, LYS140D, LYS140E, LYS175D, LYS175E, LYS196D, LYS196E, LYS198D, MET189D, MET189E, PHE126D, PHE126E, PHE132D, PHE132E, PRO127D, PRO127E, PRO167D, PRO167E, SER118D, SER118E, SER154D, SER154E, SER156D, SER156E, SER157D, SER157E, SER168D, SER168E, SER174D, SER174E, THR137D, THR193D, THR193E, THR199E, TYR135D, TYR135E, TYR173D, TYR173E, VAL112D, VAL112E, VAL129D, VAL129E, VAL134D, VAL134E, VAL155D, VAL155E, VAL190D, VAL190E, VAL197D, VAL197E
• D-F: ALA176D, ALA178D, ARG116F, ARG169D, ASN163F, ASN177D, ASP125D, ASP172D, GLU171D, GLY124D, HIS123D, ILE165F, ILE166F, LEU120F, LYS164F, LYS175D, PRO167F, SER174D, TYR173D
• E-F: ALA69E, ALA69F, ALA72E, ALA72F, ARG113E, ARG113F, ARG116E, ARG116F, ARG169E, ARG169F, ARG195E, ARG195F, ARG27E, ARG27F, ARG45E, ARG45F, ARG6E, ARG6F, ARG88E, ARG88F, ASN163E, ASN163F, ASN219E, ASN219F, ASN220E, ASN220F, ASN3E, ASN44E, ASN44F, ASN81E, ASN81F, ASP115E, ASP115F, ASP158E, ASP158F, ASP206E, ASP206F, ASP213E, ASP213F, ASP216E, ASP216F, ASP218E, ASP218F, ASP24E, ASP24F, CYS208E, CYS208F, CYS71E, CYS71F, CYS74E, CYS74F, GLN80E, GLN80F, GLU114E, GLU114F, GLU184E, GLU184F, GLU214E, GLU214F, GLU46E, GLU46F, GLU76E, GLU76F, GLU77E, GLU77F, GLY124E, GLY124F, GLY207E, GLY207F, GLY215E, GLY215F, GLY23E, GLY23F, GLY26E, GLY26F, GLY65E, GLY65F, GLY67E, GLY67F, GLY70E, GLY70F, GLY90E, GLY90F, HIS119E, HIS119F, HIS123E, HIS123F, HIS64E, HIS64F, HIS7E, HIS7F, ILE122E, ILE122F, ILE165E, ILE165F, ILE166E, ILE166F, ILE191E, ILE191F, LEU120E, LEU120F, LEU121E, LEU121F, LEU170E, LEU170F, LEU194E, LEU194F, LEU221E, LEU221F, LEU4E, LEU4F, LEU5E, LEU5F, LEU78E, LEU78F, LEU8E, LEU8F, LYS164E, LYS164F, LYS211E, LYS211F, LYS30E, LYS30F, LYS48E, LYS48F, LYS9E, LYS9F, MET159E, MET159F, MET183E, MET183F, PHE126E, PHE126F, PHE217E, PHE217F, PHE75E, PHE75F, PRO162E, PRO162F, PRO167E, PRO167F, PRO209E, PRO209F, PRO25E, PRO25F, SER118E, SER118F, SER156E, SER156F, SER157E, SER157F, SER168E, SER168F, SER63E, SER63F, SER68E, SER68F, SER91E, SER91F, THR187E, THR187F, TRP212E, TRP212F, TYR160E, TYR160F, TYR161E, TYR161F, TYR173E, TYR173F, TYR43E, TYR43F, TYR47E, TYR47F, VAL112E, VAL112F, VAL117E, VAL117F, VAL190E, VAL190F, VAL22E, VAL22F, VAL66E, VAL66F, VAL73E, VAL73F