2A45

crystal structure of the complex between thrombin and the central "e" region of fibrin

• Total interactions analyzed: 45
• Total true interactions: 23
• Strongest Interaction:
  • Chains: H-K
  • Int. Res.: 20
  • Norm. En. per Res.: -4.8785
• Hub Node: G(5)

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	-51.7431	-47.4997	532.099	432.8562	91	49	2	12683	10	41	35
B-H	0.0	-15.552	-20.236	-35.788	25	4	2	1486	0	10	9
B-J	-15.4336	-7.5823	-86.3972	-109.4131	47	9	2	3394	1	22	12
B-L	-4.3554	0.0	-5.3191	-9.6744	12	2	0	340	0	2	1
D-E	-102.1116	-48.4476	508.191	357.6319	83	39	1	12299	10	42	34
E-G	-10.3268	-9.5488	-54.3941	-74.2697	42	8	2	2808	0	21	10
E-I	0.0	-16.3327	-0.092	-16.4247	13	3	0	467	1	2	3
E-K	0.0	-11.7133	-24.2411	-35.9544	25	0	2	1362	0	10	9
G-H	-16.6231	-37.6293	603.218	548.9655	55	26	3	6190	4	15	7
G-I	0.0	-38.4928	652.852	614.3592	50	20	4	5156	2	14	7
G-J	0.0	0.0	771.333	771.333	32	6	0	1242	0	9	7
G-K	-39.0943	8.3018	545.45	514.6575	48	22	1	7358	0	12	13
G-L	0.0	0.0	-0.0868	-0.0868	7	0	0	31	0	0	0
H-I	0.0	-2.0021	722.971	720.9689	58	21	8	4668	0	6	10
H-J	-62.8095	0.4915	572.552	510.2339	49	25	2	7216	0	13	12
H-K	-15.5583	-66.5443	-15.4678	-97.5704	20	3	0	678	4	9	5
H-L	-13.5264	-27.0286	-44.8782	-85.4331	37	12	0	2115	1	4	8
I-J	0.0	0.0	-9.9429	-9.9429	13	0	0	361	0	1	3
I-K	0.0	0.0	-14.1488	-14.1488	33	0	1	1022	0	3	4
I-L	-29.1799	0.0	1337.24	1308.0601	55	37	8	6658	0	2	7
J-K	-11.957	-28.6692	629.34	588.7138	57	22	5	6557	3	15	9
J-L	0.0	-28.6461	678.102	649.4559	55	29	6	5847	0	14	8
K-L	0.0	6.0402	696.773	702.8132	51	6	2	3729	0	5	9

Interface residues

• A-B: ALA132B, ALA1A, ALA22B, ARG137B, ARG14A, ARG15A, ARG206B, ARG4A, ARG50B, ASN159B, ASN204B, ASN205B, ASP116B, ASP14A, ASP1A, ASP21B, ASP49B, CB9.66729-31.47133, CYS122B, CYS1A, GLN131B, GLN209B, GLU13A, GLU14A, GLU1A, GLU1A9, GLU23B, GLU8A, GLY133B, GLY136B, 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, PRO161B, PRO204B, PRO28B, PRO5A, SER115B, SER11A, SER129B, SER14A, SER203B, SER20B, SER27B, SER48B, THR128B, THR14A, TRP207B, TRP29B, TRP51B, TYR117B, TYR134B, TYR14A, TYR184B, TYR208B, VAL112B, VAL121B, VAL138B, VAL157B, VAL158B, VAL200B
• B-H: ALA68H, ARG67B, ARG75B, ARG77B, ASN78B, ASP69H, ASP71H, CYS65H, GLN38B, GLU77B, GLU80B, GLY73H, HIS67H, ILE82B, LEU65B, LEU66H, LEU72H, LEU75H, LYS36B, LYS70B, PHE34B, PRO70H, SER36B, THR74B, TYR76B
• B-J: ARG35B, ARG67B, ARG77B, ASN62B, ASN78B, ASP30J, ASP32J, ASP38J, ASP40J, ASP63B, CYS36J, GLN38B, GLU39B, GLU39J, GLU80B, ILE68B, ILE82B, LEU108B, LEU54J, LEU64B, LEU65B, LEU85B, LYS109B, LYS110B, LYS29J, LYS36B, LYS70B, LYS81B, MET51J, MET84B, PHE34B, PHE35J, PRO111B, PRO34J, PRO37B, PRO46J, SER31J, SER36B, SER37J, SER83B, THR74B, TRP33J, TRP41J, TYR43J, TYR76B, VAL112B, VAL66B
• B-L: ALA26L, ARG77B, ASN78B, ASP27L, CYS23L, GLN33L, ILE25L, LEU29L, PHE28L, SER30L, THR31L, THR34L
• D-E: ALA132E, ALA1D, ALA22E, ARG137E, ARG14D, ARG15D, ARG206E, ARG4D, ARG50E, ASN159E, ASN204E, ASN205E, ASP116E, ASP14D, ASP1D, ASP49E, CYS122E, CYS1D, GLN131E, GLN209E, GLU13D, GLU14D, GLU1D, GLU23E, GLU8D, GLY133E, GLY136E, GLY1D, GLY25E, GLY2D, HIS119E, ILE118E, ILE14D, ILE162E, ILE242E, ILE24E, ILE47E, LEU123E, LEU129E, LEU12D, LEU14D, LEU160E, LEU3D, LEU46E, LEU6D, LYS10D, LYS135E, LYS14D, LYS186E, LYS202E, LYS235E, LYS9D, MET201E, MET26E, PHE114E, PHE199E, PHE204E, PHE7D, PRO120E, PRO161E, PRO204E, PRO28E, PRO5D, SER115E, SER11D, SER14D, SER203E, SER20E, SER27E, SER48E, THR14D, TRP207E, TRP29E, TYR117E, TYR134E, TYR14D, TYR184E, TYR208E, VAL121E, VAL138E, VAL157E, VAL158E, VAL200E
• E-G: ARG35E, ARG67E, ARG77E, ASN62E, ASP30G, ASP32G, ASP38G, ASP40G, ASP63E, CYS36G, GLN38E, GLU39E, GLU39G, GLU80E, ILE68E, ILE82E, LEU54G, LEU64E, LEU65E, LEU85E, LYS109E, LYS110E, LYS29G, LYS36E, LYS81E, MET51G, MET84E, PHE34E, PHE35G, PRO111E, PRO34G, PRO37E, PRO46G, SER36E, SER37G, SER83E, THR74E, TRP33G, TRP41G, TYR76E, VAL112E, VAL66E
• E-I: ALA26I, ARG77E, ASN78E, ASP27I, CYS23I, GLN33I, ILE25I, LEU29I, PHE28I, SER30I, THR31I, THR34I, TYR76E
• E-K: ALA68K, ARG67E, ARG75E, ARG77E, ASN78E, ASP69K, ASP71K, CYS65K, GLN38E, GLU77E, GLU80E, GLY73K, HIS67K, ILE82E, LEU66K, LEU72K, LEU75K, LYS36E, LYS70E, PHE34E, PRO37E, PRO70K, SER36E, THR74E, TYR76E
• G-H: ALA59H, ALA62H, ALA85H, ARG50G, ARG57H, ASN103H, ASN59G, ASP56G, ASP61G, ASP61H, CYS49G, CYS65H, CYS76H, GLN60G, GLN81H, GLN83H, GLN88H, GLN89H, GLU57G, GLU84H, GLU90H, GLU99H, GLY48G, GLY53G, GLY63H, GLY64H, GLY79H, ILE55G, ILE66G, ILE93H, LEU100H, LEU54G, LEU69G, LEU73G, LEU75H, LEU82H, LEU86H, LEU87H, LYS52G, LYS58H, LYS70G, MET51G, PHE62G, PRO46G, PRO60H, PRO77H, PRO92H, SER47G, SER96H, THR63G, THR78H, VAL104H, VAL58G, VAL74H, VAL97H
• G-I: ALA26I, ARG50G, ARG65G, ASN42G, ASN59G, ASP27I, ASP37I, ASP39I, ASP40G, ASP45I, ASP56G, ASP61G, CYS23I, CYS45G, CYS49G, GLN33I, GLN41I, GLU44I, GLU57G, GLY24I, GLY48G, GLY53G, ILE25I, ILE55G, ILE66G, LEU29I, LEU40I, LEU43I, LEU54G, LEU69G, LYS35I, LYS38I, LYS44G, LYS52G, LYS68G, MET51G, PHE28I, PHE62G, PRO46G, SER30I, SER47G, THR21I, THR22I, THR34I, THR63G, TRP41G, TYR32I, TYR43G, VAL36I, VAL58G
• G-J: ALA27G, ALA27J, ARG50G, ARG50J, ASP30G, ASP30J, CYS28G, CYS28J, CYS45G, CYS45J, CYS49G, CYS49J, GLY48G, GLY48J, GLY53G, GLY53J, LYS29G, LYS29J, LYS44G, LYS44J, LYS52G, LYS52J, PRO46G, PRO46J, SER26G, SER26J, SER31G, SER31J, SER47G, SER47J, TRP33G, TRP33J
• G-K: ALA27G, ALA62K, ALA68K, ARG50G, ASN42G, ASP30G, ASP32G, ASP38G, ASP40G, ASP61K, ASP69K, ASP71K, CYS36G, CYS45G, CYS65K, CYS76K, CYS80K, GLN81K, GLU57G, GLY48G, GLY63K, GLY64K, GLY73K, GLY79K, HIS67K, LEU54G, LEU66K, LEU72K, LEU75K, LEU82K, LYS44G, LYS58K, MET51G, PHE35G, PRO34G, PRO46G, PRO60K, PRO70K, PRO77K, SER26G, SER31G, SER37G, SER47G, THR78K, TRP33G, TRP41G, TYR43G, VAL74K
• G-L: ASN42G, CYS19L, GLY16L, ILE55G, PHE15L, SER17L, TYR43G
• H-I: ALA26I, ALA85H, ARG91H, ARG94H, ASN101H, ASN102H, ASN103H, ASN7I, ASP27I, ASP37I, ASP39I, ASP6I, ASP98H, CYS19I, CYS23I, CYS76H, CYS80H, CYS8I, CYS9I, GLN33I, GLN81H, GLN83H, GLN88H, GLN89H, GLU105H, GLU44I, GLU84H, GLU90H, GLU99H, GLY24I, GLY79H, ILE25I, ILE93H, LEU100H, LEU29I, LEU40I, LEU43I, LEU82H, LEU86H, LEU87H, LYS35I, PHE28I, PRO20I, PRO77H, PRO92H, SER17I, SER30I, SER42I, SER96H, THR21I, THR22I, THR31I, THR78H, TYR18I, TYR32I, VAL104H, VAL36I, VAL97H
• H-J: ALA27J, ALA62H, ALA68H, ARG50J, ASN42J, ASP30J, ASP32J, ASP38J, ASP40J, ASP61H, ASP69H, ASP71H, CYS36J, CYS45J, CYS65H, CYS76H, CYS80H, GLN81H, GLU57J, GLY48J, GLY63H, GLY64H, GLY73H, GLY79H, HIS67H, LEU54J, LEU66H, LEU72H, LEU75H, LEU82H, LYS29J, LYS44J, LYS58H, MET51J, PHE35J, PRO34J, PRO46J, PRO60H, PRO70H, PRO77H, SER26J, SER31J, SER37J, SER47J, THR78H, TRP33J, TRP41J, TYR43J, VAL74H
• H-K: ALA59H, ALA59K, ARG57H, ARG57K, ASP61H, ASP61K, ASP69H, ASP71H, ASP71K, GLY73H, GLY73K, LEU72H, LEU72K, LYS58H, LYS58K, PRO60H, PRO60K, PRO70H, PRO70K, VAL74K
• H-L: ALA26L, ALA85H, ARG14L, ARG91H, ARG94H, ASP12L, ASP27L, CYS19L, CYS23L, CYS76H, CYS80H, CYS8L, GLN81H, GLN83H, GLN88H, GLU13L, GLU84H, GLU90H, GLY16L, GLY24L, GLY79H, ILE10L, LEU11L, LEU29L, LEU72H, LEU75H, LEU82H, LEU86H, LEU87H, PHE15L, PRO20L, PRO77H, SER30L, THR21L, THR22L, THR78H, TYR18L
• I-J: ASN42J, ASN7I, ASP40J, ASP6I, CYS19I, CYS45J, GLU39J, GLY16I, GLY48J, SER17I, THR22I, TRP41J, TYR43J
• I-K: ALA26I, ARG14I, ARG94K, ASP12I, ASP27I, ASP69K, CYS19I, CYS23I, CYS76K, CYS80K, GLN83K, GLU84K, GLU90K, GLY24I, GLY79K, HIS67K, ILE25I, LEU11I, LEU29I, LEU72K, LEU75K, LEU82K, LEU86K, LEU87K, PHE15I, PRO20I, PRO77K, SER30I, THR21I, THR22I, THR78K, TYR18I, VAL74K
• I-L: ALA26I, ALA3L, ARG14I, ARG14L, ARG5L, ASN7I, ASN7L, ASP12I, ASP12L, ASP27I, ASP27L, ASP6I, ASP6L, CYS19I, CYS19L, CYS23I, CYS23L, CYS8I, CYS8L, CYS9I, CYS9L, GLU13I, GLU13L, GLY16I, GLY16L, GLY24I, GLY24L, ILE10I, ILE10L, ILE25I, ILE25L, LEU11I, LEU11L, LEU29I, LEU29L, PHE15I, PHE15L, PHE28I, PHE28L, PRO20I, PRO20L, SER17I, SER17L, THR21I, THR21L, THR22I, THR22L, THR31I, THR31L, THR4L, TYR18I, TYR18L, TYR32I, TYR32L, VAL2L
• J-K: ALA59K, ALA62K, ALA85K, ARG50J, ARG57K, ARG94K, ASN103K, ASN59J, ASN67J, ASN95K, ASP56J, ASP61K, ASP98K, CYS49J, CYS65K, CYS76K, GLN60J, GLN81K, GLN83K, GLN88K, GLN89K, GLU57J, GLU90K, GLU99K, GLY48J, GLY53J, GLY63K, GLY64K, GLY79K, ILE55J, ILE66J, ILE93K, LEU100K, LEU54J, LEU69J, LEU73J, LEU75K, LEU82K, LEU86K, LEU87K, LYS52J, LYS58K, LYS70J, MET51J, PHE62J, PRO46J, PRO60K, PRO77K, PRO92K, SER47J, SER96K, THR63J, THR78K, VAL104K, VAL58J, VAL74K, VAL97K
• J-L: ALA26L, ARG50J, ARG65J, ASN42J, ASN59J, ASN64J, ASN67J, ASP27L, ASP37L, ASP39L, ASP40J, ASP45L, ASP56J, ASP61J, CYS23L, CYS45J, CYS49J, GLN33L, GLN41L, GLU44L, GLU57J, GLY24L, GLY48J, GLY53J, ILE25L, ILE55J, ILE66J, LEU29L, LEU40L, LEU43L, LEU54J, LEU69J, LYS35L, LYS38L, LYS44J, LYS52J, LYS68J, LYS70J, MET51J, PHE28L, PHE62J, PRO46J, SER30L, SER42L, SER47J, THR21L, THR22L, THR31L, THR34L, THR63J, TRP41J, TYR32L, TYR43J, VAL36L, VAL58J
• K-L: ALA26L, ALA85K, ARG91K, ARG94K, ASN101K, ASN102K, ASN103K, ASP37L, ASP39L, ASP45L, ASP98K, CYS19L, CYS23L, CYS76K, CYS80K, GLN33L, GLN81K, GLN83K, GLN88K, GLN89K, GLU84K, GLU90K, GLU99K, GLY24L, GLY79K, ILE25L, ILE93K, LEU100K, LEU29L, LEU40L, LEU43L, LEU82K, LEU86K, LEU87K, LYS35L, PHE28L, PRO20L, PRO60K, PRO77K, PRO92K, SER17L, SER30L, SER96K, THR21L, THR22L, THR78K, TYR18L, TYR32L, VAL104K, VAL36L, VAL97K