1C4V

selective non electrophilic thrombin inhibitors with cyclohexyl moieties.

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: 2-3
  • Int. Res.: 40
  • Norm. En. per Res.: -2.7776
• Hub Node: 1(1)

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
1-2	-118.4858	-41.1023	388.884	229.296	112	76	6	19090	7	44	34
2-3	-7.6033	-4.2316	-99.2707	-111.1056	40	15	2	5468	2	24	9

Interface residues

• 1-2: ALA11, ALA1292, ALA1322, ALA222, ARG1262, ARG1372, ARG141, ARG151, ARG2062, ARG41, ARG502, ASN1592, ASN2042, ASN2052, ASP11, ASP1162, ASP1252, ASP141, ASP212, ASP2432, ASP492, CYS11, CYS1222, GLN1312, GLN2092, GLN2392, GLU11, GLU1272, GLU131, GLU141, GLU232, GLU2472, GLU81, GLY11, GLY1332, GLY1362, GLY141, GLY21, GLY2462, GLY252, HIS1192, ILE1182, ILE141, ILE1622, ILE2382, ILE242, ILE2422, ILE472, ILE792, LEU1052, LEU121, LEU1232, LEU1292, LEU141, LEU1602, LEU31, LEU462, LEU532, LEU61, LYS101, LYS1352, LYS141, LYS1862, LYS2022, LYS2352, LYS2362, LYS2402, LYS91, MET2012, MET2102, MET262, PHE11, PHE1142, PHE1992, PHE2042, PHE2322, PHE71, PRO1202, PRO1242, PRO1612, PRO2042, PRO282, PRO51, SER11, SER111, SER1152, SER1292, SER141, SER202, SER2032, SER272, SER482, THR11, THR1282, THR1392, THR141, TRP2072, TRP292, TRP512, TYR1172, TYR1342, TYR141, TYR1842, TYR2082, VAL1122, VAL1212, VAL1382, VAL1572, VAL1582, VAL2002, VAL2312, VAL2412
• 2-3: ARG352, ARG672, ARG732, ARG752, ARG772, ASN622, ASP5593, ASP632, GLN1512, GLN382, GLU392, GLU5613, GLU5623, GLU5663, GLU772, GLU802, GLY5653, ILE5633, ILE822, LEU332, LEU402, LEU412, LEU5683, LEU642, LEU652, LYS1102, LYS362, LYS702, MET322, MET842, PHE342, PHE5603, PRO1522, PRO372, PRO5643, SER362, SER722, THR742, TRP1412, TYR762