3E0Q

crystal structure of schistosoma mansoni purine nucleoside phosphorylase complexed with a novel monocyclic inhibitor

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 110
  • Norm. En. per Res.: -4.6483
• Hub Node: A(2)

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	-55.936	-43.0869	-361.681	-460.7039	108	10	7	13806	3	18	18
A-C	-78.5497	-51.9121	-380.846	-511.3078	110	14	7	14314	5	23	19
B-C	-56.7285	-39.4654	-330.207	-426.4009	100	10	7	12523	4	14	12

Interface residues

• A-B: ALA163B, ALA167B, ALA206A, ARG160B, ARG170B, ARG173B, ARG231B, ASN146A, ASN146B, ASN147A, ASN147B, ASN153B, ASN166B, ASN197A, ASN213A, ASN213B, ASN258A, ASN95A, ASN95B, ASP136B, ASP217B, ASP250A, ASP254A, CYS201A, CYS208A, CYS216B, GLN191B, GLU203A, GLU207A, GLU252A, GLU260A, GLU91A, GLY142A, GLY142B, GLY144A, GLY144B, GLY151B, GLY192B, GLY198A, GLY199A, GLY215B, GLY92A, HIS137B, HIS232B, HIS259A, HIS88A, ILE138B, ILE148A, ILE148B, ILE224B, ILE229B, LEU134B, LEU140A, LEU140B, LEU143A, LEU143B, LEU145A, LEU145B, LEU149B, LEU164B, LEU211A, LEU211B, LEU249A, LEU255A, LEU263A, LYS135B, LYS256A, MET196A, MET196B, MET210A, MET210B, MET214A, MET214B, MET221A, MET89A, PHE161B, PRO141A, PRO141B, PRO152B, PRO162B, PRO200A, PRO205A, PRO225A, PRO257A, SER165B, SER222A, SER253A, THR159B, THR204A, THR209A, TYR139A, TYR139B, TYR168B, TYR194B, TYR202A, TYR90A, TYR93A, VAL150B, VAL193B, VAL195A, VAL195B, VAL219A, VAL227B, VAL228B, VAL248A, VAL251A, VAL262A, VAL98A
• A-C: ALA163A, ALA167A, ALA206C, ARG160A, ARG170A, ARG173A, ARG231A, ASN146A, ASN146C, ASN147A, ASN147C, ASN153A, ASN166A, ASN197C, ASN213A, ASN213C, ASN258C, ASN95A, ASN95C, ASP136A, ASP217A, ASP250C, ASP254C, CYS201C, CYS208C, CYS216A, GLN191A, GLU155A, GLU203C, GLU207C, GLU252C, GLU260C, GLU91C, GLY142A, GLY142C, GLY144A, GLY144C, GLY151A, GLY192A, GLY198C, GLY199C, GLY215A, GLY92C, HIS137A, HIS232A, HIS259C, HIS88C, ILE138A, ILE148A, ILE148C, ILE224A, ILE229A, LEU134A, LEU140A, LEU140C, LEU143A, LEU143C, LEU145A, LEU145C, LEU149A, LEU164A, LEU211A, LEU211C, LEU249C, LEU255C, LEU263C, LYS135A, LYS256C, MET196A, MET196C, MET210A, MET210C, MET214A, MET214C, MET221C, MET89C, PHE161A, PRO141A, PRO141C, PRO152A, PRO162A, PRO200C, PRO205C, PRO225C, PRO257C, SER165A, SER222C, SER253C, THR159A, THR204C, THR209C, TYR139A, TYR139C, TYR168A, TYR194A, TYR202C, TYR90C, TYR93C, VAL150A, VAL193A, VAL195A, VAL195C, VAL219C, VAL227A, VAL228A, VAL248C, VAL251C, VAL262C, VAL64C, VAL98C
• B-C: ALA163C, ALA167C, ALA206B, ARG160C, ARG170C, ARG173C, ARG231C, ASN146B, ASN146C, ASN147B, ASN147C, ASN153C, ASN166C, ASN197B, ASN213B, ASN213C, ASN95B, ASN95C, ASP136C, ASP217C, ASP250B, CYS201B, CYS208B, CYS216C, GLN191C, GLU203B, GLU207B, GLU252B, GLU91B, GLY142B, GLY142C, GLY144B, GLY144C, GLY151C, GLY192C, GLY198B, GLY199B, GLY215C, GLY92B, HIS137C, HIS232C, HIS88B, ILE138C, ILE148B, ILE148C, ILE224C, ILE229C, LEU134C, LEU140B, LEU140C, LEU143B, LEU143C, LEU145B, LEU145C, LEU149C, LEU164C, LEU211B, LEU211C, LEU249B, LYS135C, MET196B, MET196C, MET210B, MET210C, MET214B, MET214C, MET221B, MET89B, PHE161C, PRO141B, PRO141C, PRO152C, PRO162C, PRO200B, PRO205B, PRO225B, SER165C, SER222B, SER62B, SER94B, THR159C, THR204B, THR209B, TYR139B, TYR139C, TYR168C, TYR194C, TYR202B, TYR90B, TYR93B, VAL150C, VAL193C, VAL195B, VAL195C, VAL219B, VAL227C, VAL228C, VAL248B, VAL251B, VAL98B