2ODY

thrombin-bound boophilin displays a functional and accessible reactive-site loop

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: B-E
  • Int. Res.: 172
  • Norm. En. per Res.: -4.4956
• Hub Node: B(4)

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	-127.9994	-88.6543	121.586	-95.0677	124	35	5	21018	9	47	39
A-D	0.0	0.0	-19.7844	-19.7844	30	0	0	937	0	6	10
A-F	0.0	-9.52	-3.1405	-12.6605	7	0	0	174	1	5	2
B-C	-5.4484	0.0	-6.1711	-11.6195	14	0	0	215	0	3	3
B-D	0.0	-5.7596	-6.0793	-11.8389	26	0	0	685	0	15	19
B-E	-87.6814	-166.0832	-519.487	-773.2515	172	32	6	20684	13	85	60
B-F	0.0	5.2125	-0.2975	4.9151	8	0	0	68	0	5	6
C-D	-92.227	-66.9122	154.899	-4.2402	114	32	4	19015	9	43	32
D-F	-91.1269	-109.0443	-510.366	-710.5373	173	31	6	21136	15	91	65
E-F	-4.2608	0.0	-17.2208	-21.4816	24	0	0	778	0	0	2

Interface residues

• A-B: ALA132B, ALA1A, ALA22B, ARG137B, ARG15A, ARG165B, ARG187B, ARG206B, ARG4A, ARG50B, ASN159B, ASN1A, ASN204B, ASN205B, ASP116B, ASP125B, ASP14A, ASP1A, ASP21B, ASP243B, ASP49B, CYS122B, CYS1A, GLN11A, GLN13A, GLN14A, GLN1A, GLN209B, GLN20B, GLN239B, GLU113B, GLU14A, GLU164B, GLU1A, GLU23B, GLU8A, GLY133B, GLY136B, GLY14A, GLY19B, GLY1A, GLY25B, GLY2A, HIS119B, HIS131B, ILE112B, ILE118B, ILE14A, ILE238B, ILE242B, ILE47B, LEU105B, LEU114B, LEU123B, LEU129B, LEU130B, LEU14A, LEU160B, LEU162B, LEU26B, LEU3A, LEU46B, LEU53B, LEU6A, LYS107B, LYS10A, LYS126B, LYS129B, LYS135B, LYS14A, LYS185B, LYS186B, LYS1A, LYS202B, LYS235B, LYS236B, LYS240B, LYS9A, MET201B, PHE134B, PHE14A, PHE199B, PHE1A, PHE232B, PHE7A, PRO111B, PRO120B, PRO124B, PRO161B, PRO166B, PRO1A, PRO204B, PRO28B, PRO5A, SER115B, SER14A, SER203B, SER27B, SER48B, THR128B, THR139B, THR14A, THR1A, TRP207B, TRP237B, TRP29B, TRP51B, TYR117B, TYR14A, TYR184B, TYR204B, TYR208B, VAL121B, VAL12A, VAL138B, VAL157B, VAL158B, VAL163B, VAL167B, VAL200B, VAL231B, VAL241B, VAL24B, VAL52B
• A-D: ALA22D, ARG144D, ARG145D, ARG73D, ARG75D, ASP14A, ASP21D, GLN13A, GLN14A, GLN156D, GLN20D, GLU149D, GLU14A, GLU23D, HIS71D, LEU155D, LEU6A, LYS10A, LYS14A, PHE7A, PRO152D, SER153D, SER72D, THR14A, THR74D, TYR76D, VAL12A, VAL150D, VAL154D, VAL24D
• A-F: ASP79F, ASP84F, GLU81F, LEU6A, LYS10A, SER82F, VAL12A
• B-C: ARG144B, ASP14C, ASP21B, GLN13C, GLN14C, GLN20B, GLU149B, GLU18B, GLY19B, LEU6C, LYS10C, PHE7C, SER153B, VAL12C
• B-D: ALA22B, ALA22D, ARG144B, ARG75B, ARG75D, ASP21B, ASP21D, GLN20B, GLN20D, GLU23B, GLU23D, GLU77D, GLY19B, HIS71B, HIS71D, LYS78D, SER153B, SER153D, SER72D, TYR117B, TYR117D, VAL154B, VAL154D, VAL24B, VAL24D, VAL79D
• B-E: ALA149B, ALA183B, ALA190B, ALA55B, ALA70E, ALA73E, ALA83E, ARG104E, ARG110B, ARG173B, ARG175B, ARG17E, ARG221B, ARG22E, ARG35B, ARG67B, ARG73B, ARG75B, ARG76E, ARG77B, ASN125E, ASN127E, ASN128E, ASN141E, ASN143B, ASN18E, ASN40E, ASN57E, ASN59E, ASN78E, ASN95B, ASN98B, ASP100B, ASP102B, ASP126E, ASP189B, ASP194B, ASP221B, ASP26E, ASP60B, ASP79E, ASP84E, CYS135E, CYS139E, CYS191B, CYS21E, CYS220B, CYS42B, CYS58B, CYS71E, CYS89E, GLN151B, GLN16E, GLN38B, GLN68E, GLU113B, GLU130E, GLU132E, GLU133E, GLU134E, GLU136E, GLU146B, GLU149B, GLU192B, GLU217B, GLU39B, GLU42E, GLU58E, GLU75E, GLU77B, GLU80B, GLU81E, GLU97B, GLY123E, GLY142B, GLY193B, GLY196B, GLY197B, GLY19E, GLY216B, GLY219B, GLY226B, GLY43B, GLY44E, GLY55E, GLY56E, GLY72E, GLY88E, HIS57B, ILE112B, ILE16B, ILE174B, ILE82B, LEU137E, LEU160B, LEU23E, LEU33B, LEU40B, LEU41B, LEU60B, LEU64B, LEU65B, LEU85B, LEU99B, LYS109B, LYS140E, LYS224B, LYS36B, LYS45E, LYS60B, LYS69E, LYS70B, LYS78B, LYS81B, LYS97B, MET142E, MET180B, MET32B, MET84B, PHE20E, PHE227B, PHE34B, PHE39E, PHE60B, PHE61E, PHE80E, PHE85E, PRO152B, PRO24E, PRO37B, PRO60B, PRO74E, PRO91E, SER131E, SER149B, SER153B, SER171B, SER195B, SER214B, SER36B, SER72B, SER82E, SER83B, THR147B, THR149B, THR172B, THR41E, THR43E, THR74B, THR87E, TRP105E, TRP141B, TRP148B, TRP215B, TRP60B, TRP96B, TYR119E, TYR129E, TYR225B, TYR228B, TYR60B, TYR76B, TYR94B, VAL138B, VAL138E, VAL149B, VAL150B, VAL17B, VAL213B, VAL66B, VAL77E, VAL79B
• B-F: ARG77B, ASN125F, ASP116B, ASP126F, ASP84F, GLY123F, GLY124F, LYS78B
• C-D: ALA132D, ALA1C, ALA22D, ARG137D, ARG206D, ARG4C, ARG50D, ASN159D, ASN1C, ASN204D, ASN205D, ASP116D, ASP125D, ASP14C, ASP1C, ASP21D, ASP243D, ASP49D, CYS122D, CYS1C, GLN11C, GLN13C, GLN14C, GLN209D, GLN20D, GLN239D, GLU14C, GLU1C, GLU23D, GLU8C, GLY133D, GLY136D, GLY1C, GLY25D, GLY2C, HIS119D, HIS131D, ILE112D, ILE118D, ILE14C, ILE238D, ILE242D, ILE47D, LEU105D, LEU114D, LEU123D, LEU129D, LEU130D, LEU14C, LEU160D, LEU162D, LEU234D, LEU26D, LEU3C, LEU46D, LEU53D, LEU6C, LYS107D, LYS10C, LYS126D, LYS129D, LYS135D, LYS14C, LYS186D, LYS1C, LYS202D, LYS235D, LYS236D, LYS240D, LYS9C, MET201D, MET210D, PHE134D, PHE14C, PHE199D, PHE1C, PHE232D, PHE7C, PRO111D, PRO120D, PRO124D, PRO161D, PRO1C, PRO204D, PRO28D, PRO5C, SER115D, SER14C, SER203D, SER27D, SER48D, THR139D, THR14C, THR1C, TRP207D, TRP237D, TRP29D, TRP51D, TYR117D, TYR14C, TYR184D, TYR204D, TYR208D, VAL121D, VAL12C, VAL138D, VAL157D, VAL158D, VAL200D, VAL231D, VAL241D, VAL24D, VAL52D, VAL79D
• D-F: ALA149D, ALA183D, ALA190D, ALA55D, ALA70F, ALA73F, ALA83F, ARG104F, ARG110D, ARG173D, ARG175D, ARG17F, ARG221D, ARG22F, ARG35D, ARG67D, ARG73D, ARG75D, ARG76F, ARG77D, ASN125F, ASN127F, ASN128F, ASN143D, ASN18F, ASN40F, ASN57F, ASN59F, ASN78F, ASN95D, ASN98D, ASP100D, ASP102D, ASP126F, ASP189D, ASP194D, ASP221D, ASP26F, ASP60D, ASP79F, ASP84F, CYS122F, CYS135F, CYS139F, CYS191D, CYS21F, CYS220D, CYS42D, CYS58D, CYS67F, CYS71F, CYS89F, GLN151D, GLN16F, GLN38D, GLN68F, GLU113D, GLU130F, GLU132F, GLU133F, GLU134F, GLU136F, GLU146D, GLU149D, GLU192D, GLU217D, GLU39D, GLU42F, GLU58F, GLU66F, GLU75F, GLU77D, GLU80D, GLU81F, GLU97D, GLY123F, GLY142D, GLY188D, GLY193D, GLY196D, GLY19F, GLY216D, GLY219D, GLY226D, GLY43D, GLY44F, GLY56F, GLY72F, GLY88F, HIS57D, ILE112D, ILE16D, ILE174D, ILE82D, LEU102F, LEU108D, LEU137F, LEU160D, LEU23F, LEU33D, LEU40D, LEU41D, LEU64D, LEU65D, LEU85D, LEU99D, LYS109D, LYS140F, LYS224D, LYS36D, LYS45F, LYS60D, LYS69F, LYS70D, LYS78D, LYS81D, LYS97D, MET180D, MET32D, MET84D, PHE20F, PHE227D, PHE34D, PHE39F, PHE60D, PHE61F, PHE80F, PHE85F, PRO152D, PRO24F, PRO37D, PRO60D, PRO74F, PRO91F, SER131F, SER149D, SER153D, SER171D, SER195D, SER214D, SER36D, SER72D, SER82F, SER83D, THR147D, THR149D, THR172D, THR41F, THR43F, THR74D, THR87F, TRP105F, TRP141D, TRP148D, TRP215D, TRP60D, TRP96D, TYR119F, TYR129F, TYR225D, TYR228D, TYR60D, TYR76D, TYR94D, VAL138D, VAL138F, VAL149D, VAL150D, VAL17D, VAL213D, VAL66D, VAL77F, VAL79D
• E-F: ALA99F, ASN125E, ASN125F, ASN127E, ASP126E, ASP84E, ASP94E, ASP94F, CYS122E, CYS122F, CYS98F, GLY120F, GLY121F, GLY123E, GLY123F, GLY124E, GLY124F, GLY88E, GLY96F, LYS86E, PRO91E, SER97F, THR87E, TYR119F