2MAS

purine nucleoside hydrolase with a transition state inhibitor

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 84
  • Norm. En. per Res.: -3.4421
• Hub Node: A(3)

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	0.0	0.0	-0.1371	-0.1371	8	0	0	83	0	3	5
A-C	0.0	-7.3339	-141.441	-148.7749	92	2	5	7863	0	43	33
A-D	-61.1666	21.4425	-249.41	-289.1341	84	11	4	9380	0	26	26
B-C	-61.5553	20.9133	-246.57	-287.2121	87	14	4	9077	0	26	21
B-D	0.0	-4.9081	-136.915	-141.8231	88	0	4	7858	0	42	35
C-D	0.0	0.0	-0.0845	-0.0845	8	0	0	64	0	3	5

Interface residues

• A-B: ARG73A, ARG73B, LYS269A, LYS269B, LYS74A, LYS74B, THR267A, THR267B
• A-C: ALA105A, ALA105C, ALA133A, ALA133C, ALA135A, ALA135C, ALA136A, ALA136C, ALA175A, ALA175C, ALA176A, ALA176C, ARG137A, ARG137C, ARG141A, ARG141C, ARG73A, ARG73C, ASN107A, ASN107C, ASN131A, ASN131C, ASN181A, ASN181C, ASP172A, ASP172C, ASP263A, ASP263C, ASP68A, ASP68C, CYS67A, CYS67C, GLU102A, GLU102C, GLU139A, GLU139C, GLU174A, GLU174C, GLU182A, GLU182C, GLY268A, GLY268C, GLY66A, GLY66C, HIS104A, HIS104C, HIS177A, HIS177C, ILE110A, ILE110C, ILE178A, ILE178C, ILE264A, ILE264C, ILE75A, ILE75C, LEU108A, LEU108C, LEU138A, LEU138C, LEU266A, LEU266C, LEU272A, LEU272C, LEU42A, LEU42C, LEU71A, LEU71C, LYS269A, LYS269C, LYS69A, LYS69C, LYS74A, LYS74C, MET134A, MET134C, PRO140A, PRO140C, PRO173A, PRO173C, PRO70A, PRO70C, THR130A, THR130C, THR267A, THR267C, VAL106A, VAL106C, VAL143A, VAL143C, VAL72A, VAL72C
• A-D: ALA161A, ALA161D, ALA165A, ALA165D, ALA277A, ALA277D, ARG233A, ARG233D, ARG280A, ARG280D, ARG283A, ARG283D, ASN160A, ASN160D, ASN181A, ASN181D, ASN232A, ASN232D, ASN281A, ASN281D, ASP263A, ASP263D, ASP278A, ASP278D, GLU158A, GLU158D, GLU265A, GLU265D, GLY159A, GLY159D, GLY268A, GLY268D, GLY273A, GLY273D, HIS157A, HIS157D, HIS177A, HIS177D, HIS195A, HIS195D, ILE264A, ILE264D, LEU191A, LEU191D, LEU266A, LEU266D, LEU270A, LEU270D, LEU272A, LEU272D, LYS269A, LYS269D, MET235A, MET235D, MET274A, MET274D, PHE279A, PHE279D, PRO261A, PRO261D, PRO282A, PRO282D, SER163A, SER163D, SER231A, SER231D, THR162A, THR162D, THR267A, THR267D, THR271A, THR271D, THR275A, THR275D, TYR156A, TYR156D, TYR234A, TYR234D, VAL164A, VAL164D, VAL262A, VAL262D, VAL276A, VAL276D
• B-C: ALA161B, ALA161C, ALA165B, ALA165C, ALA277B, ALA277C, ARG233B, ARG233C, ARG280B, ARG280C, ARG283B, ARG283C, ASN160B, ASN160C, ASN181B, ASN181C, ASN232B, ASN232C, ASN281B, ASN281C, ASP263B, ASP263C, ASP278B, ASP278C, GLU158B, GLU158C, GLU166C, GLU265B, GLU265C, GLY159B, GLY159C, GLY268B, GLY268C, GLY273B, GLY273C, HIS157B, HIS157C, HIS177B, HIS177C, HIS195B, HIS195C, ILE264B, ILE264C, LEU191B, LEU191C, LEU266B, LEU266C, LEU270B, LEU270C, LEU272B, LEU272C, LYS269B, LYS269C, MET235B, MET235C, MET274B, MET274C, PHE279B, PHE279C, PRO261B, PRO261C, PRO282B, PRO282C, SER163B, SER163C, SER231B, SER231C, THR162B, THR162C, THR267B, THR267C, THR271B, THR271C, THR275B, THR275C, TYR156B, TYR156C, TYR229C, TYR234B, TYR234C, VAL164B, VAL164C, VAL260B, VAL262B, VAL262C, VAL276B, VAL276C
• B-D: ALA105B, ALA105D, ALA133B, ALA133D, ALA135B, ALA135D, ALA136B, ALA136D, ALA175B, ALA175D, ALA176B, ALA176D, ARG137B, ARG137D, ARG141B, ARG141D, ARG73B, ARG73D, ASN107B, ASN107D, ASN131B, ASN131D, ASN181B, ASN181D, ASP172B, ASP263B, ASP263D, ASP68B, ASP68D, CYS67B, CYS67D, GLU102B, GLU139B, GLU139D, GLU174B, GLU174D, GLU182B, GLU182D, GLY268B, GLY268D, GLY66B, GLY66D, HIS104B, HIS104D, HIS177B, HIS177D, ILE110B, ILE110D, ILE178B, ILE178D, ILE264B, ILE264D, ILE75B, ILE75D, LEU108B, LEU108D, LEU138B, LEU138D, LEU266B, LEU266D, LEU272B, LEU272D, LEU42B, LEU42D, LEU71B, LEU71D, LYS69B, LYS69D, LYS74B, LYS74D, MET134B, MET134D, PRO140B, PRO140D, PRO173B, PRO173D, PRO70B, PRO70D, THR130B, THR130D, THR267B, THR267D, VAL106B, VAL106D, VAL143B, VAL143D, VAL72B, VAL72D
• C-D: ARG73C, ARG73D, LYS269C, LYS269D, LYS74C, LYS74D, THR267C, THR267D