1SGI

crystal structure of the anticoagulant slow form of thrombin

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 92
  • Norm. En. per Res.: -5.553
• 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	-81.9227	-56.1216	-372.836	-510.8803	92	30	2	13332	10	47	35
A-E	-15.6965	0.0	-36.0124	-51.7089	24	1	3	1452	0	5	5
B-E	-10.9569	-27.9634	-126.664	-165.5843	53	21	2	5738	2	13	10
D-E	-105.51	-51.6725	12.2203	-144.9622	82	31	2	13123	11	40	29

Interface residues

• A-B: ALA132B, ALA1A, ALA22B, ARG137B, ARG14A, ARG206B, ARG4A, ASN159B, ASN204B, ASN205B, ASP116B, ASP125B, ASP14A, ASP1A, ASP21B, CB6.78146-55.94051, CB8.4028250.94829, CYS122B, CYS1A, GLN131B, GLN209B, GLU13A, GLU14A, GLU1A, GLU1A9, GLU23B, GLU8A, GLY133B, GLY136B, GLY14A, GLY19B, GLY1A, GLY25B, GLY2A, HIS119B, ILE118B, ILE14A, ILE162B, ILE24B, ILE47B, LEU123B, LEU129B, LEU12A, LEU130B, LEU14A, LEU160B, LEU3A, LEU46B, LEU6A, LYS10A, LYS135B, LYS14A, LYS186B, LYS202B, LYS235B, LYS9A, MET201B, MET210B, MET26B, PHE114B, PHE199B, PHE204B, PHE7A, PRO120B, PRO124B, PRO161B, PRO204B, PRO28B, PRO5A, SER115B, SER11A, SER129B, SER14A, SER203B, SER20B, SER27B, SER48B, THR128B, THR139B, THR14A, TRP207B, TRP29B, TYR117B, TYR134B, TYR14A, TYR184B, TYR208B, VAL121B, VAL138B, VAL157B, VAL158B, VAL200B
• A-E: ALA1A, ALA77E, ARG15A, ARG35E, ARG75E, ASN78E, ASP14A, CYS1A, GLN38E, GLU14A, GLU1A, GLU77E, GLY1A, ILE14A, ILE79E, ILE82E, LEU14A, LEU3A, LYS36E, PRO37E, SER14A, SER36E, TYR14A, TYR76E
• B-E: ALA129B, ALA132B, ALA77E, ARG126B, ARG206B, ARG35E, ARG67E, ARG73E, ARG75E, ASN204B, ASN205B, ASN78E, ASP125B, ASP63E, CYS122B, GLN131B, GLN151E, GLN38E, GLU127B, GLU39E, GLU77E, GLU80E, GLY133B, GLY150E, ILE162B, ILE82E, LEU129B, LEU130B, LEU40E, LEU65E, LYS202B, LYS36E, LYS70E, LYS81E, MET32E, MET84E, PHE204B, PHE34E, PRO124B, PRO152E, PRO204B, PRO37E, SER129B, SER203B, SER36E, SER72E, SER83E, THR128B, THR74E, TYR134B, TYR208B, TYR76E, VAL66E
• D-E: ALA132E, ALA1D, ALA22E, ARG137E, ARG14D, ARG206E, ARG4D, ASN159E, ASN204E, ASN205E, ASP116E, ASP14D, ASP1D, ASP21E, CYS122E, CYS1D, GLN131E, GLN209E, GLU13D, GLU14D, GLU23E, GLU8D, GLY133E, GLY136E, GLY19E, GLY25E, GLY2D, HIS119E, ILE118E, ILE14D, ILE162E, ILE24E, ILE47E, LEU123E, LEU129E, LEU12D, LEU130E, LEU14D, LEU160E, LEU3D, LEU46E, LEU6D, LYS10D, LYS135E, LYS14D, LYS186E, LYS202E, LYS9D, MET201E, MET210E, MET26E, PHE114E, PHE199E, PHE204E, PHE7D, PRO120E, PRO161E, PRO204E, PRO28E, PRO5D, SER115E, SER11D, SER129E, SER14D, SER203E, SER20E, SER27E, SER48E, THR139E, THR14D, TRP207E, TRP29E, TYR117E, TYR134E, TYR14D, TYR184E, TYR208E, VAL121E, VAL138E, VAL157E, VAL158E, VAL200E