2B5T

2.1 angstrom structure of a nonproductive complex between antithrombin, synthetic heparin mimetic sr123781 and two s195a thrombin molecules

• Total interactions analyzed: 10
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-I
  • Int. Res.: 12
  • Norm. En. per Res.: -3.2627
• 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	-181.1729	-86.4499	158.268	-109.3548	126	41	4	20994	10	47	37
A-I	-5.0716	-24.8884	-9.1929	-39.1529	12	3	0	449	3	3	2
B-D	0.0	-2.4331	-5.4668	-7.8999	23	0	0	525	0	6	18
B-I	-4.4728	0.0	0.9806	-3.4922	7	3	0	174	1	11	11
C-D	-136.7658	-102.9447	164.567	-75.1435	120	25	4	20395	11	47	37

Interface residues

• A-B: ALA113B, ALA132B, ALA1A, ALA22B, ARG126B, ARG137B, ARG14A, ARG1A, ARG206B, ARG4A, ARG50B, ASN159B, ASN1A, ASN204B, ASN205B, ASP116B, ASP125B, ASP14A, ASP1A, ASP21B, ASP243B, ASP49B, CYS122B, CYS1A, GLN131B, GLN156B, GLN1A, GLN209B, GLN239B, GLN244B, GLU13A, GLU14A, GLU1A, GLU23B, GLU247B, GLU8A, GLY133B, GLY136B, GLY14A, GLY19B, GLY1A, GLY246B, GLY25B, GLY2A, HIS119B, HIS71B, ILE118B, ILE14A, ILE162B, ILE238B, ILE242B, ILE24B, ILE47B, LEU105B, LEU123B, LEU129B, LEU12A, LEU130B, LEU14A, LEU155B, LEU160B, LEU3A, LEU46B, LEU53B, LEU6A, LYS107B, LYS10A, LYS135B, LYS14A, LYS186B, LYS202B, LYS235B, LYS236B, LYS240B, LYS9A, MET201B, MET210B, MET26B, PHE114B, PHE199B, PHE1A, PHE204B, PHE232B, PHE245B, PHE7A, PRO111B, PRO120B, PRO124B, PRO161B, PRO1A, PRO204B, PRO28B, PRO5A, SER115B, SER11A, SER129B, SER14A, SER1A, SER203B, SER20B, SER27B, SER48B, THR128B, THR139B, THR14A, THR1A, TRP207B, TRP237B, TRP29B, TRP51B, TYR117B, TYR134B, TYR14A, TYR184B, TYR1A, TYR208B, VAL112B, VAL121B, VAL138B, VAL154B, VAL157B, VAL158B, VAL200B, VAL231B, VAL241B, VAL52B
• A-I: ALA382I, ALA383I, ALA384I, ARG1A, GLU377I, GLU378I, LEU224I, LYS228I, PHE229I, PRO231I, SER230I, SER385I
• B-D: ARG101B, ARG101D, ARG126B, ARG126D, ARG175B, ARG233B, ARG233D, ARG93B, ARG93D, ASN179B, ASP100B, ASP178B, GLN244D, HIS91B, HIS91D, LYS236B, LYS236D, LYS240B, LYS240D, PRO92B, PRO92D, THR177B, TRP237D
• B-I: ALA137I, ALA383I, ARG50B, GLU247B, GLU378I, LEU224I, LYS228I
• C-D: ALA113D, ALA132D, ALA1C, ALA22D, ARG126D, ARG137D, ARG14C, ARG1C, ARG206D, ARG4C, ARG50D, ASN159D, ASN1C, ASN204D, ASN205D, ASP116D, ASP125D, ASP14C, ASP1C, ASP21D, ASP243D, ASP49D, CYS122D, CYS1C, GLN131D, GLN1C, GLN209D, GLN239D, GLN244D, GLU13C, GLU14C, GLU1C, GLU23D, GLU247D, GLU8C, GLY133D, GLY136D, GLY14C, GLY19D, GLY1C, GLY246D, GLY25D, GLY2C, HIS119D, ILE118D, ILE14C, ILE162D, ILE238D, ILE242D, ILE24D, ILE47D, LEU105D, LEU123D, LEU129D, LEU12C, LEU130D, LEU14C, LEU160D, LEU3C, LEU46D, LEU53D, LEU6C, LYS107D, LYS10C, LYS135D, LYS14C, LYS186D, LYS202D, LYS235D, LYS236D, LYS240D, LYS9C, MET201D, MET26D, PHE114D, PHE199D, PHE1C, PHE204D, PHE232D, PHE245D, PHE7C, PRO111D, PRO120D, PRO124D, PRO161D, PRO1C, PRO204D, PRO28D, PRO5C, SER115D, SER11C, SER129D, SER14C, SER1C, SER203D, SER20D, SER27D, SER48D, THR128D, THR139D, THR14C, THR1C, TRP207D, TRP237D, TRP29D, TRP51D, TYR117D, TYR134D, TYR14C, TYR184D, TYR1C, TYR208D, VAL112D, VAL121D, VAL138D, VAL157D, VAL158D, VAL200D, VAL241D, VAL52D