2HWF

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

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: 3-4
  • Int. Res.: 36
  • Norm. En. per Res.: -3.2093
• 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	-88.2632	-66.692	-309.19	-464.1452	177	89	13	22556	2	45	25
1-3	-266.8204	-72.7654	-591.42	-931.0058	304	131	26	42414	10	66	52
1-4	-23.9911	-7.8206	-100.715	-132.5267	49	23	3	4431	0	14	11
2-3	-45.8429	-14.8643	-378.734	-439.4413	155	28	9	16477	1	8	3
3-4	-16.0955	-4.1425	-95.2978	-115.5358	36	8	0	3261	0	3	3

Interface residues

• 1-2: ALA1332, ALA1352, ALA1422, ALA1901, ALA1921, ALA1992, ALA2082, ALA2561, ALA2771, ALA292, ALA312, ALA361, ALA371, ARG1101, ARG1111, ARG1201, ARG1652, ARG1942, ARG2162, ARG2521, ARG2551, ARG2801, ASN1742, ASN1822, ASN1922, ASN1962, ASN1972, ASN2041, ASN2072, ASN2151, ASN2182, ASN2192, ASN2602, ASN2661, ASN302, ASP1692, ASP1702, ASP1762, ASP1981, ASP2011, ASP2031, ASP2122, ASP2731, ASP462, ASP842, CYS2212, CYS2501, GLN1041, GLN1312, GLN1892, GLN2632, GLU1141, GLU1292, GLU2701, GLU381, GLY1382, GLY1432, GLY1772, GLY1812, GLY1991, GLY2021, GLY2101, GLY342, GLY362, GLY401, HIS1302, HIS1372, HIS1482, HIS1882, HIS2172, HIS2611, HIS2631, HIS411, ILE1272, ILE1852, ILE1891, ILE1912, ILE2612, ILE2781, LEU1151, LEU1222, LEU1232, LEU1322, LEU1462, LEU1642, LEU1732, LEU1792, LEU1802, LEU1832, LEU1842, LEU1932, LEU2012, LEU2152, LYS1362, LYS1452, LYS2081, LYS2622, LYS812, MET1951, MET2681, PHE1161, PHE1752, PHE1861, PHE1862, PHE1902, PHE1961, PRO1282, PRO1672, PRO1872, PRO2042, PRO2102, PRO2511, PRO2531, PRO2541, PRO2581, PRO2691, PRO832, SER1342, SER1392, SER1682, SER1712, SER1881, SER1911, SER1952, SER1982, SER2061, SER2071, SER2111, SER2132, SER2621, THR1171, THR1212, THR1412, THR1472, THR1782, THR2002, THR2051, THR2141, THR2601, THR2651, THR2711, THR2751, THR2761, THR391, THR421, THR482, TRP1722, TRP2202, TRP2491, TRP792, TYR1181, TYR1442, TYR1931, TYR1941, TYR1971, TYR2001, TYR2052, TYR2091, TYR2591, TYR2671, TYR352, TYR972, VAL1191, VAL1242, VAL1402, VAL2032, VAL2062, VAL2092, VAL2121, VAL2131, VAL2571, VAL2641, VAL2741, VAL282, VAL322, VAL332, VAL372
• 1-3: ALA1033, ALA1071, ALA1901, ALA1921, ALA2153, ALA2243, ALA243, ALA2481, ALA2561, ALA2771, ALA2871, ALA311, ALA361, ALA371, ALA501, ALA953, ARG1101, ARG1111, ARG1143, ARG1201, ARG1811, ARG2223, ARG2253, ARG2521, ARG2551, ARG2801, ARG2811, ARG621, ARG731, ASN1681, ASN191, ASN2821, ASN423, ASN441, ASN563, ASN573, ASN603, ASN613, ASN643, ASP1221, ASP1393, ASP1563, ASP173, ASP183, ASP2183, ASP2263, ASP2283, ASP351, ASP491, ASP503, ASP631, CYS1203, CYS1913, CYS2163, CYS2203, CYS233, CYS2501, CYS473, CYS761, GLN1041, GLN1081, GLN123, GLN1603, GLN203, GLN2323, GLN2383, GLN461, GLN483, GLN601, GLN713, GLN803, GLU1013, GLU1051, GLU1141, GLU1241, GLU1403, GLU2373, GLU2701, GLU333, GLU381, GLU393, GLU453, GLU481, GLU521, GLU641, GLU681, GLY1003, GLY1113, GLY113, GLY1583, GLY2343, GLY383, GLY401, GLY593, GLY633, GLY721, GLY751, HIS1083, HIS1523, HIS1743, HIS2303, HIS2381, HIS2411, HIS2451, HIS2611, HIS2631, HIS293, HIS411, HIS781, ILE1023, ILE1091, ILE1251, ILE1633, ILE1711, ILE1841, ILE1891, ILE1893, ILE201, ILE2313, ILE2363, ILE2391, ILE2781, ILE2841, ILE343, ILE363, ILE443, ILE511, ILE533, ILE571, ILE671, ILE853, ILE993, LEU1031, LEU1133, LEU1151, LEU1271, LEU1313, LEU151, LEU1593, LEU1653, LEU1871, LEU2103, LEU2213, LEU2293, LEU253, LEU331, LEU341, LEU433, LEU523, LEU711, LEU943, LEU983, LYS1001, LYS1121, LYS211, LYS2173, LYS2421, LYS2441, LYS2471, LYS323, LYS413, LYS813, LYS863, MET1061, MET1183, MET143, MET1691, MET193, MET2233, MET463, MET651, MET673, PHE1131, PHE1153, PHE1161, PHE1173, PHE1193, PHE133, PHE1753, PHE1791, PHE1821, PHE1861, PHE2123, PHE2193, PHE701, PHE833, PRO1413, PRO1491, PRO1683, PRO1781, PRO1801, PRO181, PRO1851, PRO223, PRO2353, PRO2511, PRO2531, PRO2541, PRO2581, PRO263, PRO303, PRO321, PRO373, PRO471, PRO543, PRO933, SER103, SER1043, SER1123, SER1163, SER1231, SER1613, SER1643, SER1701, SER1831, SER1881, SER1911, SER213, SER2143, SER2333, SER2621, SER301, SER353, SER431, SER591, SER661, SER691, SER741, SER843, SER913, THR1073, THR1103, THR1171, THR1261, THR1423, THR1513, THR153, THR1623, THR163, THR1903, THR2273, THR2461, THR2601, THR2751, THR2761, THR2831, THR2851, THR2861, THR313, THR391, THR421, THR513, THR531, THR581, THR611, THR693, THR923, THR963, THR973, TRP1093, TRP1553, TRP1693, TRP1923, TRP2491, TRP273, TRP991, TYR1053, TYR1063, TYR1181, TYR1333, TYR1471, TYR1883, TYR1931, TYR1933, TYR1941, TYR2401, TYR2591, TYR283, TYR683, VAL1191, VAL1281, VAL1533, VAL1543, VAL1573, VAL161, VAL1663, VAL1673, VAL1703, VAL171, VAL2133, VAL2571, VAL2641, VAL2741, VAL2791, VAL403, VAL451, VAL493, VAL553, VAL561, VAL583, VAL623, VAL703, VAL823, VAL873
• 1-4: ALA2431, ALA354, ALA364, ALA404, ARG1811, ARG424, ARG621, ASN121, ASN284, ASN304, ASN51, ASP1221, ASP344, ASP444, ASP631, ASP81, GLU1241, GLU131, GLU641, GLU681, GLU91, GLY394, GLY721, HIS2451, ILE1841, ILE671, LEU151, LEU434, LYS2421, LYS2441, MET651, PHE1211, PHE1821, PHE1861, PHE274, PHE324, PRO1851, SER1231, SER1831, SER374, SER384, SER414, SER661, SER691, THR2461, THR611, TYR264, TYR61, VAL141
• 2-3: ALA1233, ALA2073, ALA2082, ALA472, ALA953, ARG1032, ARG122, ARG1942, ARG2312, ASN1243, ASN1742, ASN1822, ASN1922, ASN1962, ASN2072, ASN643, ASP2083, ASP272, ASP462, ASP503, CYS1203, CYS2113, CYS473, GLN1192, GLN1603, GLN1892, GLN2053, GLN2383, GLN452, GLN483, GLN713, GLU1013, GLU2332, GLU2373, GLU333, GLU393, GLU453, GLY1003, GLY1202, GLY1213, GLY1382, GLY1583, GLY1812, GLY342, GLY362, GLY383, GLY633, HIS1182, HIS1372, HIS1882, HIS402, ILE1023, ILE1852, ILE1912, ILE2252, ILE2272, ILE343, ILE363, ILE533, ILE993, LEU1222, LEU1232, LEU1273, LEU1593, LEU1732, LEU1792, LEU1802, LEU1832, LEU1842, LEU1932, LEU1973, LEU2103, LEU2293, LEU2302, LEU422, LEU433, LEU523, LEU723, LEU943, LEU983, LYS1162, LYS323, LYS762, MET1183, MET2093, MET2112, MET463, MET673, PHE1172, PHE1193, PHE1862, PHE1902, PHE2123, PRO1282, PRO1872, PRO2003, PRO2013, PRO2042, PRO2043, PRO2102, PRO2262, PRO2292, PRO373, PRO392, PRO442, PRO543, PRO933, SER1152, SER1392, SER1613, SER1712, SER1952, SER2023, SER2282, SER2322, SER353, SER663, THR1212, THR1223, THR1253, THR1263, THR1623, THR1782, THR2033, THR2063, THR2342, THR313, THR432, THR482, THR513, THR693, THR923, THR963, THR973, TRP1553, TRP1722, TRP2202, TRP382, TRP712, TYR2052, TYR352, TYR683, VAL1573, VAL1993, VAL2032, VAL2062, VAL2092, VAL2133, VAL332, VAL372, VAL403, VAL493, VAL623, VAL653, VAL703
• 3-4: ALA243, ALA354, ALA364, ALA404, ARG424, ASN284, ASN304, ASN423, ASP173, ASP183, ASP344, ASP444, CYS233, GLN203, GLY394, HIS293, ILE294, LEU23, LEU253, LEU434, LYS334, LYS413, MET193, PHE274, PHE324, PRO223, PRO263, PRO303, SER213, SER374, SER384, SER414, TRP273, TYR264, TYR283, TYR314