1BMM

human alpha-thrombin complexed with [s-(r*,r*)]-4-[(aminoiminomethyl) amino]-n-[[1-[3-hydroxy-2-[(2-naphthalenylsulfonyl)amino]-1- oxopropyl]-2-pyrrolidinyl] methyl]butanamide (bms-186282)

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: H-I
  • Int. Res.: 39
  • Norm. En. per Res.: -4.4702
• Hub Node: H(1)

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
L-H	-59.2588	-83.1605	380.089	237.6697	92	34	2	13475	9	40	32
H-I	-15.9601	-14.5916	-143.786	-174.3377	39	4	4	5419	3	29	8

Interface residues

• L-H: ALA132H, ALA1L, ALA22H, ARG137H, ARG14L, ARG206H, ARG4L, ARG50H, ASN159H, ASN204H, ASN205H, ASP116H, ASP14L, ASP1L, ASP21H, ASP49H, CB9.901469.11116, CYS122H, CYS1L, GLN131H, GLN156H, GLN209H, GLN239H, GLU13L, GLU14L, GLU1L, GLU1L8, GLU23H, GLU8L, GLY133H, GLY136H, GLY19H, GLY1L, GLY25H, GLY2L, HIS119H, HIS71H, ILE118H, ILE162H, ILE242H, ILE24H, ILE47H, LEU123H, LEU129H, LEU12L, LEU130H, LEU14L, LEU160H, LEU3L, LEU46H, LEU6L, LYS10L, LYS135H, LYS14L, LYS186H, LYS202H, LYS9L, MET201H, MET210H, MET26H, PHE114H, PHE199H, PHE204H, PHE7L, PRO120H, PRO161H, PRO204H, PRO28H, PRO5L, SER115H, SER11L, SER129H, SER14L, SER203H, SER20H, SER27H, SER48H, THR139H, THR14L, TRP207H, TRP29H, TRP51H, TYR117H, TYR134H, TYR14L, TYR184H, TYR208H, VAL121H, VAL138H, VAL157H, VAL158H, VAL200H
• H-I: ARG35H, ARG67H, ARG73H, ARG75H, ARG77H, ASN78H, ASP55I, GLN151H, GLN38H, GLU39H, GLU57I, GLU58I, GLU61I, GLU62I, GLU77H, GLU80H, ILE59I, ILE82H, LEU40H, LEU41H, LEU64H, LEU65H, LYS110H, LYS149H, LYS36H, LYS70H, LYS81H, MET32H, MET84H, PHE34H, PHE56I, PRO60I, SER72H, SER83H, THR74H, TRP141H, TYR63I, TYR76H, VAL66H