3AEL

reaction intermediate structure of entamoeba histolytica methionine gamma-lyase 1 containing methionine imine-pyridoxamine-5'-phosphate and alpha-amino-alpha, beta-butenoic acid-pyridoxal-5'-phosphate

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 76
  • Norm. En. per Res.: -5.2293
• Hub Node: A(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
A-B	-94.3944	-36.4887	-266.542	-397.4251	76	18	4	10115	4	14	10
A-C	-124.4103	-113.12	-385.936	-623.4664	138	23	7	15060	10	49	45
A-D	-135.4068	-17.2873	-849.029	-1001.7231	254	31	17	31614	0	35	38
B-C	-126.4421	-16.3831	-824.953	-967.7782	251	27	18	31217	0	32	37
B-D	-103.0212	-99.34	-365.907	-568.2682	134	20	7	14449	11	49	45
C-D	-92.4732	-39.0966	-262.811	-394.3807	76	19	4	10142	4	14	10

Interface residues

• A-B: ALA23A, ALA523B, ARG250A, ARG750B, ASN558B, ASN58A, ASP16A, ASP35A, ASP516B, ASP535B, CYS33A, CYS533B, GLN28A, GLN39A, GLN528B, GLN539B, GLU49A, GLU549B, GLU562B, GLU62A, GLY50A, GLY550B, HIS17A, HIS20A, HIS22A, HIS517B, HIS51A, HIS520B, HIS522B, HIS551B, ILE26A, ILE526B, ILE52A, ILE552B, LEU19A, LEU247A, LEU43A, LEU519B, LEU543B, LEU747B, MET243A, MET743B, PHE246A, PHE27A, PHE32A, PHE34A, PHE527B, PHE532B, PHE534B, PHE746B, PRO242A, PRO25A, PRO525B, PRO559B, PRO59A, PRO742B, SER21A, SER30A, SER36A, SER521B, SER530B, SER536B, SER54A, SER554B, THR29A, THR31A, THR529B, THR531B, THR560B, THR60A, TYR24A, TYR524B, TYR53A, TYR553B, VAL18A, VAL518B
• A-C: ALA1003C, ALA1023C, ALA1249C, ALA1330C, ALA1380C, ALA23A, ALA249A, ALA330A, ALA380A, ALA3A, ARG1250C, ARG1258C, ARG250A, ARG258A, ASN1208C, ASN1374C, ASN208A, ASN374A, ASP1005C, ASP1212C, ASP1244C, ASP1337C, ASP1376C, ASP1377C, ASP1381C, ASP212A, ASP244A, ASP337A, ASP376A, ASP377A, ASP381A, ASP5A, CYS1248C, CYS1327C, CYS1335C, CYS248A, CYS327A, CYS335A, GLN1004C, GLN1028C, GLN1260C, GLN260A, GLN28A, GLN4A, GLU1373C, GLU373A, GLY1209C, GLY1211C, GLY1251C, GLY1371C, GLY209A, GLY211A, GLY251A, GLY371A, HIS1012C, HIS1017C, HIS1020C, HIS1022C, HIS1210C, HIS1262C, HIS12A, HIS17A, HIS20A, HIS210A, HIS22A, HIS262A, ILE1006C, ILE1026C, ILE1207C, ILE1257C, ILE1261C, ILE1372C, ILE1378C, ILE207A, ILE257A, ILE261A, ILE26A, ILE372A, ILE378A, ILE6A, LEU1010C, LEU1011C, LEU10A, LEU11A, LEU1247C, LEU1255C, LEU1329C, LEU1339C, LEU247A, LEU255A, LEU329A, LEU339A, LYS1253C, LYS1325C, LYS14A, LYS253A, LYS325A, MET1243C, MET1252C, MET243A, MET252A, PHE1246C, PHE246A, PRO1013C, PRO1256C, PRO13A, PRO256A, PRO25A, SER1021C, SER1332C, SER21A, SER332A, THR1007C, THR1008C, THR1009C, THR1254C, THR1328C, THR1338C, THR254A, THR328A, THR338A, THR7A, THR8A, THR9A, TYR1024C, TYR24A, VAL1203C, VAL1213C, VAL1326C, VAL1331C, VAL1336C, VAL1375C, VAL203A, VAL213A, VAL326A, VAL331A, VAL336A, VAL375A
• A-D: ALA1541D, ALA1586D, ALA1593D, ALA1727D, ALA1736D, ALA1741D, ALA1745D, ALA1817D, ALA1830D, ALA1844D, ALA1849D, ALA1850D, ALA227A, ALA236A, ALA241A, ALA245A, ALA317A, ALA330A, ALA344A, ALA349A, ALA350A, ALA41A, ALA86A, ALA93A, ARG121A, ARG1555D, ARG1621D, ARG1676D, ARG1733D, ARG176A, ARG233A, ARG55A, ASN1558D, ASN155A, ASN1655D, ASN1708D, ASN208A, ASN58A, ASP1535D, ASP1542D, ASP1599D, ASP1712D, ASP1735D, ASP1744D, ASP1837D, ASP212A, ASP235A, ASP244A, ASP337A, ASP35A, ASP42A, ASP99A, CYS110A, CYS1533D, CYS1610D, CYS1835D, CYS335A, CYS33A, GLN1528D, GLN1538D, GLN1539D, GLN1596D, GLN28A, GLN38A, GLN39A, GLN96A, GLU125A, GLU1625D, GLU1815D, GLU1822D, GLU1841D, GLU322A, GLU341A, GLY109A, GLY123A, GLY1540D, GLY1557D, GLY1581D, GLY1583D, GLY1585D, GLY1598D, GLY1609D, GLY1623D, GLY1711D, GLY1715D, GLY1737D, GLY211A, GLY215A, GLY237A, GLY40A, GLY57A, GLY81A, GLY83A, GLY85A, GLY98A, HIS117A, HIS1551D, HIS1617D, HIS1710D, HIS1823D, HIS1842D, HIS1848D, HIS210A, HIS342A, HIS348A, HIS51A, ILE124A, ILE1526D, ILE1552D, ILE1587D, ILE1624D, ILE1714D, ILE1729D, ILE1840D, ILE214A, ILE229A, ILE26A, ILE340A, ILE52A, ILE87A, LEU114A, LEU119A, LEU1543D, LEU1556D, LEU1592D, LEU1595D, LEU1614D, LEU1619D, LEU1739D, LEU1747D, LEU1820D, LEU1829D, LEU1833D, LEU1839D, LEU239A, LEU247A, LEU329A, LEU333A, LEU339A, LEU43A, LEU56A, LEU92A, LEU95A, LYS146A, LYS1597D, LYS1646D, LYS1705D, LYS1730D, LYS1734D, LYS1818D, LYS1819D, LYS205A, LYS230A, LYS234A, LYS318A, LYS319A, LYS97A, MET1545D, MET1584D, MET1740D, MET1743D, MET1821D, MET1846D, MET240A, MET243A, MET321A, MET346A, MET45A, MET84A, PHE115A, PHE122A, PHE1527D, PHE1532D, PHE1534D, PHE1544D, PHE1580D, PHE1594D, PHE1615D, PHE1622D, PHE1731D, PHE1814D, PHE231A, PHE27A, PHE314A, PHE32A, PHE34A, PHE44A, PHE80A, PHE94A, PRO120A, PRO1620D, PRO1742D, PRO242A, PRO343A, PRO363A, SER113A, SER1530D, SER1536D, SER1554D, SER1582D, SER1588D, SER1589D, SER1613D, SER1702D, SER1704D, SER1738D, SER1832D, SER1845D, SER202A, SER204A, SER238A, SER30A, SER332A, SER345A, SER36A, SER54A, SER82A, SER88A, SER89A, THR111A, THR116A, THR1529D, THR1531D, THR1537D, THR1591D, THR1611D, THR1616D, THR1728D, THR1828D, THR1847D, THR228A, THR29A, THR31A, THR328A, THR347A, THR37A, THR91A, TRP118A, TRP1618D, TYR108A, TYR1553D, TYR1608D, TYR1732D, TYR232A, TYR53A, VAL112A, VAL1612D, VAL1703D, VAL1713D, VAL1831D, VAL1866D, VAL213A, VAL331A, VAL366A
• B-C: ALA1041C, ALA1086C, ALA1093C, ALA1227C, ALA1236C, ALA1241C, ALA1245C, ALA1317C, ALA1330C, ALA1344C, ALA1349C, ALA1350C, ALA541B, ALA586B, ALA593B, ALA727B, ALA736B, ALA741B, ALA745B, ALA817B, ALA830B, ALA844B, ALA849B, ALA850B, ARG1055C, ARG1121C, ARG1176C, ARG1233C, ARG555B, ARG621B, ARG676B, ARG733B, ASN1058C, ASN1155C, ASN1208C, ASN558B, ASN708B, ASP1035C, ASP1042C, ASP1099C, ASP1212C, ASP1235C, ASP1244C, ASP1337C, ASP535B, ASP542B, ASP599B, ASP712B, ASP735B, ASP744B, ASP837B, CYS1033C, CYS1110C, CYS1335C, CYS533B, CYS610B, CYS835B, GLN1028C, GLN1038C, GLN1039C, GLN1096C, GLN528B, GLN538B, GLN539B, GLN596B, GLU1322C, GLU1341C, GLU625B, GLU815B, GLU822B, GLU841B, GLY1040C, GLY1057C, GLY1081C, GLY1083C, GLY1085C, GLY1098C, GLY1109C, GLY1123C, GLY1209C, GLY1211C, GLY1215C, GLY1216C, GLY1237C, GLY540B, GLY557B, GLY581B, GLY583B, GLY585B, GLY598B, GLY609B, GLY623B, GLY711B, GLY715B, GLY737B, HIS1051C, HIS1117C, HIS1210C, HIS1342C, HIS1348C, HIS551B, HIS617B, HIS710B, HIS842B, HIS848B, ILE1026C, ILE1052C, ILE1087C, ILE1124C, ILE1214C, ILE1229C, ILE1340C, ILE526B, ILE552B, ILE587B, ILE624B, ILE714B, ILE729B, ILE840B, LEU1043C, LEU1056C, LEU1092C, LEU1095C, LEU1114C, LEU1119C, LEU1239C, LEU1247C, LEU1329C, LEU1333C, LEU1339C, LEU543B, LEU556B, LEU592B, LEU595B, LEU614B, LEU619B, LEU739B, LEU747B, LEU829B, LEU833B, LEU839B, LYS1097C, LYS1146C, LYS1205C, LYS1230C, LYS1234C, LYS1318C, LYS1319C, LYS597B, LYS646B, LYS705B, LYS730B, LYS734B, LYS818B, LYS819B, MET1045C, MET1084C, MET1240C, MET1243C, MET1321C, MET1346C, MET545B, MET584B, MET740B, MET743B, MET821B, MET846B, PHE1027C, PHE1032C, PHE1034C, PHE1044C, PHE1080C, PHE1094C, PHE1115C, PHE1122C, PHE1231C, PHE1314C, PHE527B, PHE532B, PHE534B, PHE544B, PHE580B, PHE594B, PHE615B, PHE622B, PHE731B, PHE814B, PRO1120C, PRO1242C, PRO1363C, PRO620B, PRO742B, SER1030C, SER1036C, SER1054C, SER1082C, SER1088C, SER1089C, SER1113C, SER1202C, SER1204C, SER1238C, SER1332C, SER1345C, SER530B, SER536B, SER554B, SER582B, SER588B, SER589B, SER613B, SER702B, SER704B, SER738B, SER832B, SER845B, THR1029C, THR1031C, THR1037C, THR1091C, THR1111C, THR1116C, THR1228C, THR1328C, THR1347C, THR529B, THR531B, THR537B, THR591B, THR611B, THR616B, THR728B, THR828B, THR847B, TRP1118C, TRP618B, TYR1053C, TYR1108C, TYR1232C, TYR553B, TYR608B, TYR732B, VAL1112C, VAL1213C, VAL1331C, VAL1366C, VAL612B, VAL703B, VAL713B, VAL831B, VAL866B
• B-D: ALA1523D, ALA1749D, ALA1830D, ALA1880D, ALA503B, ALA523B, ALA749B, ALA830B, ARG1750D, ARG1758D, ARG750B, ARG758B, ASN1708D, ASN1765D, ASN1874D, ASN708B, ASN765B, ASN874B, ASP1505D, ASP1712D, ASP1744D, ASP1837D, ASP1876D, ASP1877D, ASP1881D, ASP505B, ASP712B, ASP744B, ASP837B, ASP876B, ASP877B, ASP881B, CYS1748D, CYS1827D, CYS1835D, CYS748B, CYS827B, CYS835B, GLN1528D, GLN1760D, GLN504B, GLN528B, GLN760B, GLU1873D, GLU873B, GLY1709D, GLY1711D, GLY1751D, GLY1871D, GLY709B, GLY711B, GLY751B, GLY871B, HIS1512D, HIS1517D, HIS1520D, HIS1522D, HIS1710D, HIS1762D, HIS512B, HIS517B, HIS520B, HIS522B, HIS710B, HIS762B, ILE1506D, ILE1526D, ILE1707D, ILE1757D, ILE1761D, ILE1872D, ILE1878D, ILE506B, ILE526B, ILE707B, ILE757B, ILE761B, ILE872B, ILE878B, LEU1510D, LEU1511D, LEU1747D, LEU1755D, LEU1829D, LEU1839D, LEU510B, LEU511B, LEU747B, LEU755B, LEU829B, LEU839B, LYS1753D, LYS1825D, LYS753B, LYS825B, MET1743D, MET1752D, MET743B, MET752B, PHE1746D, PHE746B, PRO1513D, PRO1756D, PRO513B, PRO756B, SER1521D, SER1832D, SER521B, SER832B, THR1507D, THR1508D, THR1509D, THR1754D, THR1828D, THR1838D, THR507B, THR508B, THR509B, THR754B, THR828B, THR838B, TYR1524D, TYR524B, VAL1703D, VAL1713D, VAL1826D, VAL1831D, VAL1836D, VAL1875D, VAL713B, VAL826B, VAL831B, VAL836B, VAL875B
• C-D: ALA1023C, ALA1523D, ARG1250C, ARG1750D, ASN1058C, ASN1558D, ASP1016C, ASP1035C, ASP1516D, ASP1535D, CYS1033C, CYS1533D, GLN1028C, GLN1039C, GLN1528D, GLN1539D, GLU1049C, GLU1062C, GLU1549D, GLU1562D, GLY1050C, GLY1550D, HIS1017C, HIS1020C, HIS1022C, HIS1051C, HIS1517D, HIS1520D, HIS1522D, HIS1551D, ILE1026C, ILE1052C, ILE1526D, ILE1552D, LEU1019C, LEU1043C, LEU1247C, LEU1519D, LEU1543D, LEU1747D, MET1243C, MET1743D, PHE1027C, PHE1032C, PHE1034C, PHE1246C, PHE1527D, PHE1532D, PHE1534D, PHE1746D, PRO1025C, PRO1059C, PRO1242C, PRO1525D, PRO1559D, PRO1742D, SER1021C, SER1030C, SER1036C, SER1054C, SER1521D, SER1530D, SER1536D, SER1554D, THR1029C, THR1031C, THR1060C, THR1529D, THR1531D, THR1560D, TYR1024C, TYR1053C, TYR1524D, TYR1553D, VAL1018C, VAL1518D