3DQV

structural insights into nedd8 activation of cullin-ring ligases: conformational control of conjugation

• Total interactions analyzed: 15
• Total true interactions: 6
• Strongest Interaction:
  • Chains: D-Y
  • Int. Res.: 120
  • Norm. En. per Res.: -6.2951
• Hub Node: A(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
A-C	-43.3382	2.3279	-192.041	-233.0513	75	26	7	8306	0	17	16
A-D	-23.8632	-15.5601	-89.6715	-129.0948	54	15	0	4404	0	27	28
C-R	-214.6993	-10.4114	-553.655	-778.7657	129	54	17	20790	1	26	24
C-D	-9.8414	-53.204	-67.477	-130.5224	58	8	0	3186	5	45	22
B-D	-41.971	-2.3134	-159.423	-203.7074	74	22	7	8047	0	16	15
D-Y	-207.3805	-0.6168	-547.416	-755.4133	120	50	18	20129	2	27	22

Interface residues

• A-C: ALA1718C, ALA172A, ALA1780C, ARG142A, ARG1711C, ARG1714C, ARG174A, ASN1704C, ASN1744C, CYS1404C, GLN140A, GLN149A, GLN1709C, GLN1716C, GLN1721C, GLU112A, GLU1406C, GLU1702C, GLU1703C, GLU1705C, GLU1717C, GLU1740C, GLU1762C, GLY110A, GLY147A, GLY1706C, GLY175A, GLY176A, HIS168A, HIS1763C, ILE144A, ILE1707C, ILE1712C, ILE1719C, ILE1720C, ILE1722C, ILE1741C, ILE1766C, LEU108A, LEU143A, LEU167A, LEU169A, LEU1710C, LEU1713C, LEU171A, LEU1738C, LEU173A, LEU1742C, LEU1760C, LYS106A, LYS111A, LYS1403C, LYS148A, LYS160A, LYS1658C, LYS1724C, LYS1743C, LYS1764C, PHE1746C, PRO1405C, SER146A, SER1656C, THR107A, THR109A, THR1715C, TRP1759C, TYR1453C, TYR145A, TYR1765C, TYR1778C, VAL105A, VAL1449C, VAL166A, VAL1708C, VAL170A
• A-D: ALA172A, ALA1732D, ARG142A, ARG174A, ARG1768D, ASN151A, ASN1731D, ASN1774D, ASP152A, ASP158A, ASP1769D, ASP1772D, GLN139A, GLN140A, GLN141A, GLN149A, GLN1733D, GLN1735D, GLU124A, GLU128A, GLU153A, GLU1755D, GLU1758D, GLU1770D, GLY175A, ILE144A, ILE1729D, ILE1753D, ILE1757D, ILE1761D, ILE1773D, LEU143A, LEU171A, LEU1734D, LEU173A, LYS122A, LYS127A, LYS148A, LYS154A, LYS1728D, LYS1750D, LYS1751D, LYS1754D, PHE1776D, PRO137A, PRO138A, SER1730D, SER1771D, THR155A, THR1736D, THR1775D, TYR159A, VAL123A, VAL170A
• C-R: ALA1520C, ALA1533C, ALA1535C, ALA1601C, ALA1605C, ALA29R, ALA31R, ALA34R, ALA71R, ALA78R, ARG1495C, ARG1538C, ARG1569C, ARG1609C, ARG1611C, ARG21R, ASN1507C, ASN1527C, ASN1532C, ASN1565C, ASN1579C, ASN1586C, ASN1607C, ASN1669C, ASN28R, ASN76R, ASP1465C, ASP1499C, ASP1524C, ASP1592C, ASP36R, GLN104R, GLN1590C, GLN1599C, GLN1608C, GLN1670C, GLU1550C, GLU1552C, GLU1559C, GLU1587C, GLU1594C, GLU1612C, GLU23R, GLY1534C, GLY1568C, GLY1580C, GLY73R, HIS1566C, HIS1572C, HIS1574C, HIS1575C, ILE1463C, ILE1500C, ILE1528C, ILE1530C, ILE1555C, ILE1581C, ILE1582C, ILE1614C, ILE1689C, ILE37R, LEU1464C, LEU1506C, LEU1521C, LEU1531C, LEU1547C, LEU1551C, LEU1554C, LEU1571C, LEU1576C, LEU1593C, LEU1600C, LEU1603C, LEU1637C, LEU1648C, LEU32R, LYS105R, LYS1511C, LYS1529C, LYS1563C, LYS1564C, LYS1570C, LYS1585C, LYS1685C, LYS20R, LYS25R, LYS26R, PHE1510C, PHE1584C, PHE1598C, PHE1604C, PHE22R, PRO1522C, PRO1548C, PRO1610C, SER1503C, SER1525C, SER1537C, SER1540C, SER1567C, SER1578C, SER1667C, THR1459C, THR1549C, THR1583C, THR1596C, THR1597C, THR69R, TRP1536C, TRP1573C, TRP1606C, TRP27R, TRP33R, TRP35R, TRP72R, TYR1562C, TYR1591C, VAL1502C, VAL1526C, VAL1558C, VAL1588C, VAL1595C, VAL1602C, VAL1647C, VAL1668C, VAL24R, VAL30R, VAL38R, VAL70R
• C-D: ALA1678C, ARG1481D, ARG1645C, ARG1767D, ARG1768D, ASN1475D, ASN1655C, ASN1677C, ASP1469D, ASP1769D, ASP1772D, CYS1404C, GLN1445C, GLN1716C, GLU1401C, GLU1428D, GLU1429D, GLU1431D, GLU1436D, GLU1471D, GLU1478D, GLU1482D, GLU1770D, HIS1763C, ILE1430D, ILE1472D, ILE1675C, ILE1712C, ILE1773D, LEU1425D, LEU1643C, LEU1713C, LEU1760C, LYS1403C, LYS1424C, LYS1435D, LYS1439D, LYS1642C, LYS1644C, LYS1676C, LYS1679C, LYS1728D, LYS1764D, PRO1405C, PRO1420C, PRO1641C, SER1402C, SER1427D, SER1470D, SER1771D, THR1426D, TRP1479D, TRP1759C, TYR1443C, TYR1765C, VAL1444C, VAL1483D, VAL1680C
• B-D: ALA1718D, ALA172B, ALA1780D, ARG142B, ARG1711D, ARG1714D, ARG174B, ASN1704D, ASN1744D, CYS1404D, GLN140B, GLN1445D, GLN149B, GLN1709D, GLN1716D, GLN1721D, GLN1756D, GLU112B, GLU1406D, GLU1702D, GLU1703D, GLU1705D, GLU1717D, GLU1740D, GLY110B, GLY147B, GLY1706D, GLY175B, GLY176B, HIS168B, HIS1763D, ILE144B, ILE1707D, ILE1712D, ILE1719D, ILE1720D, ILE1722D, ILE1741D, ILE1761D, ILE1766D, LEU108B, LEU143B, LEU167B, LEU169B, LEU1710D, LEU1713D, LEU171B, LEU1738D, LEU173B, LEU1742D, LEU1760D, LYS106B, LYS111B, LYS148B, LYS160B, LYS1658D, LYS1724D, LYS1743D, LYS1764D, PHE1746D, SER146B, THR107B, THR109B, THR1715D, TRP1759D, TYR1453D, TYR145B, TYR1765D, TYR1778D, VAL105B, VAL1449D, VAL166B, VAL1708D, VAL170B
• D-Y: ALA1533D, ALA1535D, ALA1601D, ALA1605D, ALA29Y, ALA31Y, ALA34Y, ARG1495D, ARG1538D, ARG1569D, ARG1609D, ARG1611D, ARG1683D, ARG21Y, ASN1527D, ASN1532D, ASN1579D, ASN1586D, ASN1607D, ASN1669D, ASN28Y, ASP1465D, ASP1499D, ASP1524D, ASP1592D, ASP36Y, GLN1590D, GLN1599D, GLN1608D, GLN1670D, GLU1550D, GLU1559D, GLU1587D, GLU1594D, GLU1612D, GLU23Y, GLY1534D, GLY1568D, GLY1580D, GLY1684D, HIS1566D, HIS1572D, HIS1574D, HIS1575D, HIS77Y, ILE1463D, ILE1500D, ILE1528D, ILE1530D, ILE1555D, ILE1581D, ILE1582D, ILE1689D, ILE37Y, LEU1464D, LEU1506D, LEU1521D, LEU1531D, LEU1547D, LEU1551D, LEU1554D, LEU1571D, LEU1576D, LEU1593D, LEU1600D, LEU1603D, LEU1637D, LEU1648D, LEU1688D, LEU1692D, LEU32Y, LYS1511D, LYS1529D, LYS1563D, LYS1570D, LYS1585D, LYS1685D, LYS19Y, LYS20Y, LYS25Y, LYS26Y, PHE1510D, PHE1584D, PHE1598D, PHE1604D, PHE22Y, PRO1522D, PRO1548D, PRO1610D, SER1503D, SER1525D, SER1537D, SER1539D, SER1540D, SER1567D, SER1578D, SER1667D, THR1459D, THR1549D, THR1583D, THR1596D, THR1597D, TRP1536D, TRP1573D, TRP1606D, TRP27Y, TRP33Y, TRP35Y, TYR1562D, TYR1591D, VAL1502D, VAL1526D, VAL1558D, VAL1595D, VAL1602D, VAL1647D, VAL1668D, VAL24Y, VAL30Y, VAL38Y