1XMN

crystal structure of thrombin bound to heparin

• Total interactions analyzed: 28
• Total true interactions: 7
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 49
  • Norm. En. per Res.: -2.9471
• Hub Node: B(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	-111.6777	-50.2299	321.47	159.5624	92	23	2	13878	9	42	32
B-D	-8.7109	-40.5623	-95.1325	-144.4057	49	9	0	3783	5	44	44
B-H	-11.3142	-9.2159	-41.1384	-61.6685	31	8	0	1787	1	14	22
C-D	-107.6292	-45.6635	313.676	160.3833	91	22	2	13876	9	42	33
D-F	0.0	24.6082	-23.8349	0.7733	26	2	0	1249	0	14	23
E-F	-101.3892	-45.8704	344.807	197.5474	85	28	2	13303	9	41	33
G-H	-95.1836	-50.2967	333.113	187.6326	91	23	2	13609	10	42	33

Interface residues

• A-B: ALA132B, ALA1A, ALA22B, ARG137B, ARG14A, ARG206B, ARG4A, ARG50B, ASN159B, ASN204B, ASN205B, ASP116B, ASP14A, ASP1A, ASP21B, ASP49B, CYS122B, CYS1A, GLN131B, GLN209B, GLN239B, GLU13A, GLU14A, GLU1A, GLU23B, GLU8A, GLY133B, GLY136B, GLY1A, GLY25B, GLY2A, HIS119B, ILE118B, ILE14A, ILE162B, ILE242B, ILE24B, ILE47B, ILE79B, LEU123B, LEU129B, LEU12A, LEU130B, LEU14A, LEU160B, LEU3A, LEU46B, LEU6A, LYS10A, LYS135B, LYS14A, LYS186B, LYS202B, LYS235B, LYS9A, MET201B, MET210B, MET26B, PHE114B, PHE199B, PHE204B, PHE7A, PRO111B, PRO120B, PRO161B, PRO204B, PRO28B, PRO5A, SER115B, SER11A, SER129B, SER14A, SER1A, SER203B, SER20B, SER27B, SER48B, THR14A, TRP207B, TRP29B, TRP51B, TYR117B, TYR134B, TYR14A, TYR184B, TYR208B, VAL112B, VAL121B, VAL138B, VAL157B, VAL158B, VAL200B
• B-D: ARG173B, ARG173D, ARG187B, ARG187D, ARG221B, ARG221D, ASP170B, ASP170D, ASP186B, ASP186D, ASP222B, ASP222D, CYS168B, CYS168D, GLU164B, GLU164D, GLU186B, GLU186D, GLU217B, GLU217D, GLY186B, GLY186D, GLY223B, GLY223D, ILE174B, ILE174D, LYS169B, LYS169D, LYS185B, LYS185D, LYS186B, LYS224B, LYS224D, PRO166B, PRO166D, PRO186B, PRO186D, SER171B, SER171D, THR172B, THR172D, TYR184B, TYR184D, TYR225B, TYR225D, VAL163B, VAL163D, VAL167B, VAL167D
• B-H: ALA129B, ALA129H, ARG126B, ARG126H, ARG233B, ARG93H, ASP125B, ASP125H, ASP243B, ASP243H, GLN239B, GLN239H, GLN244B, GLN244H, GLU127B, GLU127H, GLY246B, ILE238B, ILE242B, LYS235H, LYS236B, LYS236H, LYS240B, LYS240H, PHE232B, PHE232H, PHE245B, TRP237B, TRP237H, VAL241B, VAL241H
• C-D: ALA132D, ALA1C, ALA22D, ARG137D, ARG14C, ARG206D, ARG4C, ARG50D, ASN159D, ASN204D, ASN205D, ASP116D, ASP14C, ASP1C, ASP21D, ASP49D, CYS122D, CYS1C, GLN131D, GLN209D, GLU13C, GLU14C, GLU1C, GLU23D, GLU8C, GLY133D, GLY136D, GLY14C, GLY1C, GLY25D, GLY2C, HIS119D, ILE118D, ILE14C, ILE162D, ILE242D, ILE24D, ILE47D, ILE79D, LEU123D, LEU129D, LEU12C, LEU130D, LEU14C, LEU160D, LEU3C, LEU46D, LEU6C, LYS10C, LYS135D, LYS14C, LYS186D, LYS202D, LYS9C, MET201D, MET210D, MET26D, PHE114D, PHE199D, PHE204D, PHE7C, PRO111D, PRO120D, PRO161D, PRO204D, PRO28D, PRO5C, SER115D, SER11C, SER129D, SER14C, SER1C, SER203D, SER20D, SER27D, SER48D, THR14C, TRP207D, TRP29D, TRP51D, TYR117D, TYR134D, TYR14C, TYR184D, TYR208D, VAL112D, VAL121D, VAL138D, VAL157D, VAL158D, VAL200D
• D-F: ALA129D, ALA129F, ARG126D, ARG126F, ARG233D, ARG93F, ASP125D, ASP125F, ASP243D, ASP243F, GLN239F, GLN244D, GLN244F, GLU127D, GLU127F, LEU234D, LYS235D, LYS236D, LYS236F, LYS240D, LYS240F, PHE232D, PHE232F, TRP237D, TRP237F, VAL241F
• E-F: ALA132F, ALA1E, ALA22F, ARG137F, ARG14E, ARG206F, ARG4E, ARG50F, ASN159F, ASN204F, ASN205F, ASP116F, ASP14E, ASP1E, ASP21F, ASP49F, CYS122F, CYS1E, GLN131F, GLN209F, GLU13E, GLU14E, GLU1E, GLU23F, GLU8E, GLY133F, GLY136F, GLY25F, GLY2E, HIS119F, ILE118F, ILE14E, ILE162F, ILE24F, ILE47F, ILE79F, LEU123F, LEU129F, LEU12E, LEU130F, LEU14E, LEU160F, LEU3E, LEU46F, LEU6E, LYS10E, LYS135F, LYS14E, LYS186F, LYS202F, LYS9E, MET201F, MET210F, MET26F, PHE114F, PHE199F, PHE204F, PHE7E, PRO120F, PRO161F, PRO204F, PRO28F, PRO5E, SER115F, SER11E, SER129F, SER14E, SER203F, SER20F, SER27F, SER48F, THR14E, TRP207F, TRP29F, TRP51F, TYR117F, TYR134F, TYR14E, TYR184F, TYR208F, VAL121F, VAL138F, VAL157F, VAL158F, VAL200F
• G-H: ALA132H, ALA1G, ALA22H, ARG137H, ARG14G, ARG206H, ARG4G, ARG50H, ASN159H, ASN204H, ASN205H, ASP116H, ASP14G, ASP1G, ASP21H, ASP49H, CYS122H, CYS1G, GLN131H, GLN209H, GLN239H, GLU13G, GLU14G, GLU1G, GLU23H, GLU8G, GLY133H, GLY136H, GLY14G, GLY1G, GLY25H, GLY2G, HIS119H, ILE118H, ILE14G, ILE162H, ILE242H, ILE24H, ILE47H, ILE79H, LEU123H, LEU129H, LEU12G, LEU130H, LEU14G, LEU160H, LEU3G, LEU46H, LEU6G, LYS10G, LYS135H, LYS14G, LYS186H, LYS202H, LYS235H, LYS9G, MET201H, MET210H, MET26H, PHE114H, PHE199H, PHE204H, PHE7G, PRO120H, PRO161H, PRO204H, PRO28H, PRO5G, SER115H, SER11G, SER129H, SER14G, SER203H, SER20H, SER27H, SER48H, THR14G, TRP207H, TRP29H, TRP51H, TYR117H, TYR134H, TYR14G, TYR184H, TYR208H, VAL112H, VAL121H, VAL138H, VAL157H, VAL158H, VAL200H