2HWC

a comparison of the anti-rhinoviral drug binding pocket in hrv14 and hrv1a

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: 1-2
  • Int. Res.: 176
  • Norm. En. per Res.: -4.9139
• Hub Node: 1(3)

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	-160.6373	-55.9081	-648.303	-864.8484	176	53	15	23138	4	37	21
1-3	-245.6397	-128.9102	-1067.63	-1442.1799	328	105	22	43189	11	74	59
1-4	-67.8835	-13.412	-223.681	-304.9764	92	16	6	8721	2	6	8
2-3	-79.7638	-32.7579	-360.512	-473.0337	149	27	16	16300	2	17	5
2-4	-48.0551	14.9545	-139.234	-172.3346	51	19	3	5507	0	6	8
3-4	-48.0454	-2.3522	-209.437	-259.8346	76	26	3	7668	0	7	8

Interface residues

• 1-2: ALA1332, ALA1941, ALA1961, ALA1972, ALA2091, ALA2571, ALA2601, ALA282, ALA292, ALA312, ALA361, ALA411, ARG1131, ARG122, ARG1231, ARG1922, ARG2142, ARG2552, ARG2561, ARG2591, ARG2681, ASN1392, ASN1602, ASN1722, ASN1742, ASN1802, ASN1902, ASN1942, ASN1952, ASN1981, ASN2052, ASN2162, ASN2172, ASN2701, ASN2741, ASN302, ASN371, ASP112, ASP1682, ASP2021, ASP2071, ASP2081, ASP2102, ASP462, CYS1212, CYS1991, CYS342, GLN1312, GLN1872, GLN2121, GLN2622, GLU1171, GLU1292, GLU1362, GLU2101, GLU2761, GLU372, GLU381, GLY1372, GLY1382, GLY1632, GLY1642, GLY1752, GLY1792, GLY2031, GLY2141, GLY2671, GLY401, HIS1302, HIS1352, HIS1482, HIS1862, HIS2061, HIS2152, ILE1272, ILE1832, ILE1892, ILE1992, ILE2042, ILE2151, ILE2541, ILE2592, ILE2661, ILE2791, LEU1181, LEU1222, LEU1232, LEU1322, LEU1772, LEU1782, LEU1812, LEU1822, LEU1912, LEU1931, LEU2181, LEU2611, LEU822, LYS1141, LYS1432, LYS1672, LYS2731, LYS2801, LYS812, MET1732, MET2122, PHE1191, PHE1462, PHE1842, PHE1882, PHE2001, PHE972, PRO1282, PRO1652, PRO1852, PRO2022, PRO2082, PRO2551, PRO2581, PRO2612, PRO2621, PRO2721, PRO2771, PRO832, SER1342, SER1412, SER1951, SER2051, SER2062, SER2112, SER2192, SER2582, SER2651, THR1201, THR1452, THR1472, THR1762, THR1932, THR1962, THR1982, THR2111, THR2132, THR2161, THR2641, THR2691, THR2751, THR351, THR391, THR421, TRP2531, TYR1211, TYR1442, TYR1712, TYR1901, TYR1971, TYR2011, TYR2032, TYR2041, TYR2131, TYR2631, TYR2711, TYR352, VAL1221, VAL1242, VAL1262, VAL1402, VAL1422, VAL1662, VAL1692, VAL1702, VAL2072, VAL2171, VAL2182, VAL2602, VAL2781, VAL322, VAL332
• 1-3: ALA1303, ALA1453, ALA191, ALA1941, ALA1961, ALA2133, ALA2333, ALA243, ALA2471, ALA2521, ALA2571, ALA2601, ALA361, ALA411, ALA741, ALA751, ARG1123, ARG1131, ARG1231, ARG1373, ARG1851, ARG193, ARG2203, ARG2421, ARG2461, ARG2561, ARG2591, ARG2681, ARG2821, ARG333, ARG731, ARG753, ASN1051, ASN1731, ASN1981, ASN2191, ASN2701, ASN273, ASN371, ASN423, ASN563, ASN573, ASN611, ASN653, ASN723, ASN843, ASP1251, ASP1413, ASP1543, ASP173, ASP1821, ASP183, ASP2163, ASP2243, ASP2851, ASP491, ASP503, ASP623, ASP661, ASP893, CYS1893, CYS2143, CYS691, CYS761, GLN1023, GLN1111, GLN123, GLN1403, GLN1583, GLN1723, GLN203, GLN2121, GLN2263, GLN2303, GLN483, GLN793, GLU1171, GLU1271, GLU1443, GLU2363, GLU2511, GLU2761, GLU293, GLU381, GLU453, GLU521, GLU633, GLU641, GLU681, GLU783, GLU993, GLY1093, GLY113, GLY1383, GLY1483, GLY1563, GLY1853, GLY1921, GLY2671, GLY2841, GLY383, GLY401, GLY621, GLY721, GLY823, GLY883, GLY903, GLY983, HIS1063, HIS1503, HIS2201, HIS2451, HIS2491, HIS353, HIS413, HIS591, HIS593, HIS781, ILE1003, ILE1041, ILE1301, ILE1553, ILE1613, ILE1653, ILE2113, ILE2283, ILE2541, ILE2661, ILE2791, ILE2861, ILE331, ILE343, ILE363, ILE463, ILE473, ILE511, ILE533, ILE693, LEU1091, LEU1113, LEU1121, LEU1153, LEU1161, LEU1181, LEU1293, LEU1311, LEU143, LEU1573, LEU1873, LEU1931, LEU2073, LEU2083, LEU2193, LEU2213, LEU2343, LEU253, LEU2611, LEU341, LEU433, LEU443, LEU461, LEU523, LEU683, LEU711, LEU713, LEU853, LEU963, LEU973, LYS1031, LYS1141, LYS1151, LYS2183, LYS2233, LYS2481, LYS2801, LYS2811, LYS2831, LYS2871, LYS393, LYS613, LYS933, MET1163, MET1633, MET2211, MET2223, MET431, MET553, MET581, PHE1133, PHE1191, PHE1241, PHE133, PHE1733, PHE1861, PHE1863, PHE2103, PHE2173, PHE601, PHE701, PHE813, PHE863, PHE923, PRO1393, PRO1541, PRO1663, PRO1741, PRO1783, PRO1891, PRO2153, PRO223, PRO2551, PRO2581, PRO2621, PRO263, PRO2721, PRO2771, PRO303, PRO321, PRO323, PRO373, PRO441, PRO471, PRO543, PRO703, SER1071, SER1081, SER1083, SER1103, SER1143, SER1261, SER1593, SER1721, SER1751, SER1871, SER1883, SER1951, SER201, SER2093, SER2123, SER213, SER2293, SER233, SER2651, SER2881, SER481, SER501, SER631, SER663, THR1053, THR1183, THR1201, THR1291, THR1323, THR1493, THR153, THR1603, THR163, THR1643, THR1683, THR171, THR1831, THR2161, THR2253, THR2273, THR2313, THR2353, THR2641, THR2751, THR313, THR351, THR391, THR421, THR513, THR531, THR561, THR583, THR603, THR651, THR833, THR943, THR953, TRP1073, TRP1533, TRP1673, TRP1903, TRP2531, TYR1033, TYR1043, TYR1173, TYR1211, TYR1281, TYR1313, TYR1521, TYR1901, TYR1913, TYR1971, TYR2063, TYR2441, TYR2631, TYR283, TYR2891, TYR571, TYR673, VAL1013, VAL1101, VAL1221, VAL1513, VAL1523, VAL1623, VAL1761, VAL181, VAL1881, VAL1911, VAL2171, VAL2323, VAL2431, VAL2501, VAL2781, VAL311, VAL403, VAL451, VAL493, VAL643, VAL671, VAL771, VAL791, VAL803, VAL913
• 1-4: ALA2471, ALA2521, ALA354, ALA361, ALA364, ALA411, ALA414, ALA644, ALA664, ARG2461, ARG731, ASN371, ASN611, ASP1251, ASP344, ASP491, ASP584, ASP661, CYS691, GLN291, GLN434, GLU1271, GLU381, GLU544, GLU641, GLU681, GLY401, GLY424, GLY621, GLY634, GLY721, HIS2491, ILE211, ILE2541, ILE331, LEU341, LEU454, LEU461, LEU594, LEU614, LEU674, LEU711, LYS2481, LYS261, LYS301, LYS514, LYS574, LYS624, MET431, MET474, MET604, PHE1191, PHE1241, PHE1861, PHE524, PHE601, PHE701, PRO1891, PRO2551, PRO321, PRO441, PRO471, PRO494, PRO554, PRO654, SER1261, SER1871, SER374, SER394, SER404, SER444, SER464, SER481, SER501, SER504, SER631, THR281, THR351, THR384, THR391, THR421, THR534, THR651, TRP2531, TYR1901, TYR324, VAL1881, VAL2501, VAL311, VAL451, VAL564, VAL671
• 2-3: ALA1213, ALA1253, ALA2262, ALA2342, ALA292, ALA362, ALA472, ARG1032, ARG122, ARG1922, ARG333, ASN1392, ASN1722, ASN1802, ASN1902, ASN1942, ASN2052, ASN653, ASP1682, ASP462, ASP503, ASP623, CYS1212, CYS342, GLN1583, GLN1872, GLN2043, GLN483, GLU2003, GLU2363, GLU272, GLU372, GLU402, GLU453, GLU633, GLU993, GLY1193, GLY1202, GLY1382, GLY1563, GLY1792, GLY2033, GLY2332, GLY383, GLY983, HIS1182, HIS1862, HIS353, ILE1003, ILE1553, ILE1832, ILE1892, ILE2012, ILE2042, ILE2092, ILE2113, ILE2232, ILE2252, ILE343, ILE363, ILE463, ILE473, ILE533, LEU1222, LEU1223, LEU1232, LEU1562, LEU1573, LEU1772, LEU1782, LEU1812, LEU1822, LEU1912, LEU1973, LEU2073, LEU2083, LEU2282, LEU2343, LEU422, LEU523, LEU683, LEU963, LEU973, LYS1162, LYS393, LYS613, LYS762, LYS933, MET1163, PHE1172, PHE1842, PHE1882, PHE2103, PRO1203, PRO1282, PRO1852, PRO1983, PRO1993, PRO2022, PRO2082, PRO2242, PRO2272, PRO2312, PRO323, PRO373, PRO392, PRO432, PRO543, SER1192, SER1233, SER1243, SER1593, SER2062, SER2093, SER482, SER663, SER752, THR1152, THR1183, THR1603, THR1762, THR1932, THR2013, THR2023, THR2292, THR2322, THR2353, THR313, THR513, THR943, THR953, TRP1533, TRP382, TRP712, TYR1173, TYR1712, TYR2032, TYR2063, TYR352, TYR673, VAL1692, VAL1702, VAL2053, VAL2072, VAL2302, VAL403, VAL452, VAL493, VAL643
• 2-4: ALA282, ALA292, ALA312, ALA362, ALA664, ARG122, ARG1922, ASN1942, ASN302, ASN684, ASP112, ASP484, ASP584, CYS342, GLN142, GLN152, GLN1872, GLU272, GLU372, GLU544, GLY82, HIS1862, ILE162, ILE1832, ILE1992, LEU1822, LEU594, LEU674, LYS514, LYS574, MET2472, MET604, PHE1842, PHE524, PRO1852, PRO392, PRO554, PRO654, SER102, SER504, THR1932, THR1982, THR534, TRP382, TYR352, TYR92, VAL132, VAL2002, VAL322, VAL332, VAL564
• 3-4: ALA2133, ALA243, ALA354, ALA364, ALA414, ALA644, ALA664, ARG1123, ARG193, ASN273, ASN304, ASN423, ASN684, ASP173, ASP183, ASP344, ASP484, ASP503, GLN1583, GLN203, GLN434, GLN483, GLU453, GLU544, GLY1563, GLY383, GLY424, GLY634, HIS353, HIS413, ILE294, ILE363, ILE463, ILE473, LEU1573, LEU253, LEU433, LEU443, LEU454, LEU674, LEU963, LYS334, LYS393, LYS514, LYS624, MET1163, MET474, PHE2173, PHE524, PRO2153, PRO223, PRO263, PRO303, PRO373, PRO494, PRO554, PRO654, SER1593, SER2123, SER213, SER233, SER374, SER394, SER404, SER444, SER464, SER504, THR1603, THR384, THR534, TYR283, TYR314, TYR324, VAL1623, VAL403, VAL493