1NAL

the three-dimensional structure of n-acetylneuraminate lyase from escherichia coli

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: 1-4
  • Int. Res.: 126
  • Norm. En. per Res.: -3.6599
• Hub Node: 1(2)

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
1-3	-6.9516	-52.5413	-260.054	-319.5469	99	8	14	10731	6	25	32
1-4	-78.7365	-22.5991	-359.811	-461.1466	126	18	12	13159	4	26	24
2-3	-49.5353	-23.2126	-354.956	-427.7039	125	21	10	12982	3	30	24
2-4	-9.8495	-51.8535	-281.009	-342.712	105	13	14	11133	6	24	33
3-4	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	1

Interface residues

• 1-3: ALA1951, ALA1953, ALA2001, ALA2003, ALA2021, ALA2023, ALA2231, ALA2233, ALA2321, ALA2323, ARG1781, ARG1783, ARG1791, ARG1793, ASN2401, ASN2403, ASP1701, ASP1703, ASP1911, ASP1913, ASP2281, ASP2283, ASP2441, ASP2443, CYS2391, CYS2393, GLN1731, GLN1733, GLN1761, GLN1763, GLN2301, GLN2303, GLN2331, GLN2333, GLN2361, GLN2363, GLU1751, GLU1753, GLU1801, GLU1921, GLU1923, GLU2261, GLU2263, GLU2381, GLU2383, GLY1691, GLY1693, GLY1971, GLY1973, GLY2011, GLY2013, GLY2271, GLY2273, ILE1931, ILE1933, ILE2201, ILE2203, ILE2291, ILE2293, ILE2431, ILE2433, ILE2471, ILE2473, LEU1491, LEU1493, LEU1711, LEU1713, LEU1981, LEU1983, LEU1991, LEU1993, LEU2241, LEU2243, LEU2451, LEU2453, LEU2461, LEU2463, LYS2251, LYS2253, LYS2343, LYS2411, LYS2413, LYS2481, MET1741, MET1743, PHE1941, PHE1943, SER1961, SER1963, THR2313, THR2371, THR2373, TYR1721, TYR1723, TYR1901, TYR1903, VAL2211, VAL2421, VAL2423
• 1-4: ALA1241, ALA1244, ALA1411, ALA1414, ALA511, ALA514, ALA861, ALA864, ARG2531, ARG2534, ARG2711, ARG2714, ASP1201, ASP1204, CYS1191, CYS2701, CYS2704, CYS821, CYS824, GLN191, GLN194, GLN201, GLN204, GLN541, GLN544, GLN891, GLN894, GLN904, GLU1161, GLU1164, GLU1171, GLU1174, GLU501, GLU504, GLU581, GLU584, GLU871, GLU874, GLY1441, GLY1444, GLY2501, GLY2504, GLY2751, GLY2754, GLY451, GLY454, GLY461, GLY464, GLY491, GLY494, HIS1181, HIS1184, HIS1211, HIS1214, HIS791, HIS794, ILE1251, ILE1254, ILE1391, ILE1394, LEU1421, LEU1424, LEU561, LEU564, LYS1651, LYS1654, LYS2721, LYS2724, PHE1091, PHE1094, PHE1131, PHE1134, PHE2521, PHE2524, PHE2741, PHE2744, PHE521, PHE524, PRO1081, PRO1084, PRO1121, PRO1124, PRO2731, PRO2734, PRO2761, PRO2764, SER1141, SER1144, SER1431, SER1434, SER471, SER474, SER551, SER554, SER881, SER884, THR1071, THR1074, THR141, THR144, THR1671, THR1674, THR481, THR484, THR841, THR844, THR851, THR854, TYR1101, TYR1104, TYR1111, TYR1114, TYR1221, TYR1224, TYR1371, TYR1374, VAL1061, VAL1064, VAL1451, VAL1454, VAL2511, VAL2514, VAL531, VAL534, VAL831, VAL834
• 2-3: ALA1242, ALA1243, ALA1412, ALA1413, ALA512, ALA513, ALA862, ALA863, ARG2532, ARG2533, ARG2712, ARG2713, ARG592, ASP1202, ASP1203, CYS1193, CYS2702, CYS2703, CYS822, CYS823, GLN202, GLN203, GLN542, GLN543, GLN892, GLN893, GLN902, GLU1162, GLU1163, GLU1172, GLU1173, GLU502, GLU503, GLU582, GLU583, GLU872, GLU873, GLY1442, GLY1443, GLY2502, GLY2503, GLY2752, GLY2753, GLY452, GLY462, GLY463, GLY492, GLY493, HIS1182, HIS1183, HIS1212, HIS1213, HIS792, HIS793, ILE1252, ILE1253, ILE1392, ILE1393, ILE2472, LEU1422, LEU1423, LEU562, LEU563, LYS1653, LYS2722, LYS2723, PHE1092, PHE1093, PHE1132, PHE1133, PHE163, PHE2522, PHE2523, PHE2742, PHE2743, PHE522, PHE523, PRO1082, PRO1083, PRO1122, PRO1123, PRO1403, PRO2732, PRO2733, PRO2762, PRO2763, SER1142, SER1143, SER1432, SER1433, SER472, SER473, SER552, SER553, SER882, SER883, THR1072, THR1073, THR1672, THR2492, THR482, THR483, THR842, THR843, THR852, THR853, TYR1102, TYR1103, TYR1112, TYR1113, TYR1222, TYR1223, TYR1372, TYR1373, TYR433, VAL1062, VAL1063, VAL1452, VAL1453, VAL2512, VAL2513, VAL532, VAL533, VAL832, VAL833
• 2-4: ALA1952, ALA1954, ALA2002, ALA2004, ALA2022, ALA2024, ALA2232, ALA2234, ALA2322, ALA2324, ARG1782, ARG1784, ARG1792, ARG1794, ASN2402, ASN2404, ASP1702, ASP1704, ASP1912, ASP1914, ASP2034, ASP2282, ASP2284, ASP2442, ASP2444, CYS2392, CYS2394, GLN1732, GLN1734, GLN1762, GLN1764, GLN2302, GLN2304, GLN2332, GLN2334, GLN2362, GLN2364, GLU1752, GLU1754, GLU1802, GLU1804, GLU1922, GLU1924, GLU2262, GLU2264, GLU2382, GLU2384, GLY1692, GLY1694, GLY1972, GLY1974, GLY2012, GLY2014, GLY2272, GLY2274, ILE1932, ILE1934, ILE2202, ILE2204, ILE2292, ILE2294, ILE2432, ILE2434, ILE2472, ILE2474, LEU1492, LEU1494, LEU1712, LEU1714, LEU1982, LEU1984, LEU1992, LEU1994, LEU2242, LEU2244, LEU2452, LEU2454, LEU2462, LEU2464, LYS2252, LYS2254, LYS2342, LYS2344, LYS2412, LYS2414, LYS2482, LYS2484, MET1742, MET1744, PHE1942, PHE1944, SER1962, SER1964, THR2312, THR2314, THR2372, THR2374, TYR1722, TYR1724, TYR1902, TYR1904, VAL2212, VAL2422, VAL2424, VAL2514
• 3-4: LYS1463, LYS1464