3COJ

crystal structure of the brct domains of human brca1 in complex with a phosphorylated peptide from human acetyl-coa carboxylase 1

• Total interactions analyzed: 120
• Total true interactions: 27
• Strongest Interaction:
  • Chains: D-L
  • Int. Res.: 45
  • Norm. En. per Res.: -2.8829
• Hub Node: A(7)

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
X-A	-17.9689	-10.737	-130.554	-159.2599	79	2	1	6409	1	24	29
X-B	0.0	0.0	-0.0418	-0.0418	4	0	0	23	0	1	1
X-D	-9.7366	-3.8056	-137.019	-150.5611	69	6	1	6210	2	25	27
X-H	-12.3023	7.8229	-115.439	-119.9184	47	9	2	4473	0	2	5
X-L	0.0	20.4975	-23.0472	-2.5497	14	0	0	785	0	6	3
A-B	-26.6608	0.0	-115.125	-141.7858	68	8	2	5339	0	16	10
A-E	0.0	0.0	-0.2495	-0.2495	6	0	0	55	0	1	1
A-F	0.0	-2.9168	-118.452	-121.3688	71	14	1	5536	3	24	27
A-G	0.0	0.0	-0.0874	-0.0874	4	0	0	34	0	1	1
A-H	0.0	15.188	-41.3545	-26.1665	14	1	0	1184	0	7	3
A-I	0.0	6.3181	-102.219	-95.9009	49	1	3	4223	0	2	5
A-J	0.0	0.0	-2.7306	-2.7306	5	0	0	160	0	0	0
B-C	-14.2555	-8.8567	-125.723	-148.8352	78	4	1	6076	2	26	28
B-E	-8.7369	2.4668	-122.114	-128.3841	69	2	1	5692	1	21	26
B-I	0.0	0.0	-11.1636	-11.1636	8	0	0	769	0	0	0
B-J	-7.9288	20.7118	-97.2662	-84.4831	47	2	1	3765	0	2	5
B-M	0.0	0.0	-2.6804	-2.6804	4	0	0	107	0	0	0
C-J	0.0	13.113	-35.245	-22.132	14	2	0	1133	0	5	3
C-K	-13.3368	-1.1857	-95.5514	-110.0739	51	2	2	4229	0	3	5
D-L	-14.6712	-3.6932	-111.368	-129.7324	45	2	2	4238	0	3	5
E-M	-3.8414	0.0	-67.4574	-71.2988	33	5	1	2838	0	0	0
F-G	-38.9277	0.0	-136.453	-175.3807	71	12	2	5723	0	17	10
F-I	-3.563	18.2616	-47.304	-32.6054	16	2	0	1297	0	8	3
F-N	0.0	0.0	-49.8424	-49.8424	32	3	0	2499	0	0	0
F-O	0.0	0.0	-24.0134	-24.0134	9	3	0	1178	0	0	0
G-N	0.0	0.0	-5.1382	-5.1382	5	1	0	262	0	0	0
G-O	-3.3168	0.0	-51.2285	-54.5453	32	1	1	2477	0	0	0

Interface residues

• X-A: ALA1669A, ALA1814X, ALA1823X, ALA1830X, ARG1649A, ARG1744X, ARG1753A, ARG1758A, ASN1730A, ASN1742X, ASN1745X, ASP1733A, ASP1757A, ASP1813X, ASP1840X, ASP1851X, GLN1756A, GLN1811X, GLN1826X, GLN1848X, GLN1857X, GLU1683A, GLU1725A, GLU1731A, GLU1754A, GLU1829X, GLU1836X, GLY1709A, GLY1710A, GLY1743X, GLY1820X, GLY1825X, HIS1672A, HIS1673A, HIS1686A, HIS1732A, HIS1746X, HIS1822X, ILE1674A, ILE1855X, ILE1858X, LEU1729A, LEU1844X, LEU1850X, LEU1854X, LYS1648A, LYS1671A, LYS1711A, LYS1727A, LYS1750A, LYS1759A, MET1650A, MET1652A, MET1728A, PHE1668A, PHE1734A, PHE1821X, PRO1812X, PRO1831X, PRO1856X, PRO1859X, SER1651A, SER1722A, SER1755A, THR1675A, THR1684A, THR1685A, THR1816X, THR1834X, THR1852X, TRP1712A, TRP1718A, TRP1815X, TYR1853X, VAL1714A, VAL1740X, VAL1741X, VAL1832X, VAL1833X
• X-B: ASP1778B, LEU1679B, PRO1776B, PRO1859X
• X-D: ALA1669X, ALA1814D, ALA1823D, ALA1830D, ARG1649X, ARG1753X, ARG1758X, ASN1730X, ASN1742D, ASP1733X, ASP1757X, ASP1813D, ASP1840D, ASP1851D, GLN1756X, GLN1811D, GLN1826D, GLN1857D, GLU1683X, GLU1731X, GLU1754X, GLU1829D, GLU1836D, GLY1743D, GLY1820D, GLY1825D, HIS1672X, HIS1673X, HIS1686X, HIS1732X, HIS1822D, ILE1674X, ILE1855D, ILE1858D, LEU1729X, LEU1844D, LEU1850D, LEU1854D, LYS1648X, LYS1671X, LYS1711X, LYS1727X, MET1650X, MET1652X, MET1728X, PHE1668X, PHE1734X, PHE1821D, PRO1812D, PRO1831D, PRO1856D, PRO1859D, SER1651X, SER1755X, THR1675X, THR1684X, THR1685X, THR1816D, THR1834D, THR1852D, TRP1712X, TRP1718X, TRP1815D, TYR1853D, VAL1714X, VAL1740D, VAL1741D, VAL1832D, VAL1833D
• X-H: ALA1269H, ARG1699X, ARG1835X, ASN1742X, ASN1774X, ASP1739X, ASP1840X, CYS1697X, GLN1262H, GLN1811X, GLN1848X, GLU1268H, GLU1660X, GLU1661X, GLU1698X, GLU1836X, GLY1270H, GLY1656X, LEU1657X, LEU1701X, LEU1780X, LEU1839X, LEU1844X, LYS1702X, MET1689X, MET1775X, MET1783X, PHE1266H, PHE1704X, PHE1772X, PRO1261H, PRO1264H, PRO1267H, PRO1659X, PRO1776X, SER1655X, THR1265H, THR1658X, THR1700X, THR1773X, THR1834X, THR1852X, TRP1837X, TYR1703X, TYR1853X, VAL1740X, VAL1741X
• X-L: ALA1269L, ALA1752X, ARG1751X, ARG1753X, ARG1758X, ASP1757X, GLN1756X, GLU1268L, GLU1754X, GLY1270L, LYS1750X, PRO1267L, SER1755X, TRP1712X
• A-B: ALA1669A, ALA1669B, ARG1649A, ARG1649B, ARG1670A, ARG1670B, ASN1678A, ASN1678B, GLN1779A, GLU1660A, GLU1660B, GLU1661A, GLU1661B, GLU1682A, GLU1683A, GLU1683B, GLY1656A, GLY1656B, HIS1672A, HIS1673A, HIS1673B, ILE1674A, ILE1674B, ILE1680A, ILE1680B, LEU1657A, LEU1657B, LEU1664A, LEU1664B, LEU1676A, LEU1676B, LEU1679A, LEU1679B, LYS1667A, LYS1667B, LYS1671A, LYS1702A, LYS1702B, MET1650B, MET1652A, MET1652B, MET1663A, MET1663B, PHE1662A, PHE1662B, PHE1668A, PRO1659A, PRO1659B, SER1651A, SER1651B, SER1655A, SER1655B, THR1658A, THR1658B, THR1675A, THR1675B, THR1677A, THR1677B, THR1681A, THR1681B, THR1700A, TYR1666A, TYR1666B, VAL1653A, VAL1653B, VAL1654A, VAL1654B, VAL1665A
• A-E: ASP1778A, GLU1829E, ILE1858E, LEU1679A, LYS1793A, PRO1859E
• A-F: ALA1669F, ALA1752F, ALA1814A, ALA1823A, ARG1649F, ARG1699A, ARG1751F, ARG1753F, ARG1758F, ARG1762F, ASN1730F, ASN1742A, ASP1733F, ASP1757F, ASP1813A, ASP1840A, ASP1851A, GLN1756F, GLN1811A, GLN1826A, GLN1848A, GLN1857A, GLU1683F, GLU1731F, GLU1754F, GLU1836A, GLY1709F, GLY1710F, GLY1743A, GLY1820A, HIS1672F, HIS1673F, HIS1686F, HIS1732F, HIS1746A, HIS1822A, ILE1674F, ILE1855A, ILE1858A, LEU1729F, LEU1844A, LEU1854A, LYS1671F, LYS1711F, LYS1727F, LYS1759F, MET1650F, MET1652F, MET1728F, PHE1668F, PHE1821A, PRO1771A, PRO1812A, PRO1856A, PRO1859A, SER1651F, SER1755F, THR1675F, THR1684F, THR1685F, THR1816A, THR1834A, THR1852A, TRP1712F, TRP1718F, TRP1815A, TYR1853A, VAL1714F, VAL1740A, VAL1741A, VAL1810A
• A-G: ASP1778G, LEU1679G, PRO1776G, PRO1859A
• A-H: ALA1269H, ALA1752A, ARG1751A, ARG1753A, ARG1758A, ASP1757A, GLN1756A, GLU1268H, GLU1754A, GLY1270H, LYS1750A, PRO1267H, SER1755A, TYR1845A
• A-I: ALA1269I, ALA1843A, ARG1699A, ARG1835A, ASN1742A, ASN1774A, ASP1739A, ASP1813A, ASP1840A, CYS1697A, GLN1262I, GLN1811A, GLN1848A, GLU1268I, GLU1698A, GLU1836A, GLY1270I, GLY1656A, ILE1855A, LEU1657A, LEU1701A, LEU1780A, LEU1839A, LEU1844A, LYS1702A, MET1689A, MET1775A, MET1783A, PHE1266I, PHE1704A, PHE1772A, PRO1261I, PRO1264I, PRO1267I, PRO1659A, PRO1776A, PRO1812A, SER1655A, THR1265I, THR1658A, THR1700A, THR1773A, THR1834A, THR1852A, TRP1837A, TYR1703A, TYR1853A, VAL1740A, VAL1741A
• A-J: ARG1670A, GLN1262J, LYS1671A, PRO1261J, PRO1264J
• B-C: ALA1669C, ALA1814B, ALA1823B, ALA1830B, ARG1649C, ARG1699B, ARG1744B, ARG1753C, ARG1758C, ASN1730C, ASN1742B, ASN1745B, ASP1733C, ASP1757C, ASP1813B, ASP1840B, GLN1756C, GLN1811B, GLN1826B, GLN1857B, GLU1683C, GLU1725C, GLU1731C, GLU1754C, GLU1829B, GLU1836B, GLY1709C, GLY1710C, GLY1743B, GLY1820B, GLY1825B, HIS1672C, HIS1673C, HIS1686C, HIS1732C, HIS1746B, HIS1805B, HIS1822B, ILE1674C, ILE1855B, ILE1858B, LEU1729C, LEU1844B, LEU1850B, LEU1854B, LYS1648C, LYS1671C, LYS1711C, LYS1727C, LYS1750C, LYS1759C, MET1650C, MET1652C, MET1728C, PHE1668C, PHE1734C, PHE1821B, PRO1812B, PRO1831B, PRO1856B, PRO1859B, SER1651C, SER1755C, THR1675C, THR1684C, THR1685C, THR1816B, THR1834B, THR1852B, TRP1712C, TRP1718C, TRP1815B, TYR1853B, VAL1714C, VAL1740B, VAL1741B, VAL1832B, VAL1833B
• B-E: ALA1669B, ALA1814E, ALA1823E, ALA1830E, ARG1649B, ARG1699E, ARG1753B, ARG1758B, ASN1730B, ASN1742E, ASP1733B, ASP1757B, ASP1813E, ASP1840E, GLN1756B, GLN1811E, GLN1826E, GLN1857E, GLU1683B, GLU1731B, GLU1754B, GLU1829E, GLU1836E, GLY1743E, GLY1820E, GLY1825E, HIS1672B, HIS1673B, HIS1686B, HIS1732B, HIS1822E, ILE1674B, ILE1855E, ILE1858E, LEU1729B, LEU1850E, LEU1854E, LYS1648B, LYS1671B, LYS1711B, LYS1727B, LYS1750B, LYS1759B, MET1650B, MET1652B, MET1728B, PHE1668B, PHE1821E, PRO1771E, PRO1812E, PRO1831E, PRO1856E, PRO1859E, SER1651B, THR1675B, THR1684B, THR1685B, THR1816E, THR1834E, THR1852E, TRP1712B, TRP1718B, TRP1815E, TYR1853E, VAL1714B, VAL1740E, VAL1741E, VAL1832E, VAL1833E
• B-I: ARG1670B, GLN1262I, HIS1672B, HIS1673B, LYS1667B, LYS1671B, PRO1261I, PRO1264I
• B-J: ALA1269J, ARG1699B, ARG1744B, ARG1835B, ASN1742B, ASN1774B, ASP1739B, ASP1840B, CYS1697B, GLN1262J, GLN1811B, GLU1268J, GLU1660B, GLU1698B, GLU1836B, GLY1270J, GLY1656B, GLY1743B, LEU1657B, LEU1701B, LEU1780B, LEU1839B, LEU1844B, LYS1702B, MET1689B, MET1775B, MET1783B, PHE1266J, PHE1704B, PHE1772B, PRO1261J, PRO1264J, PRO1267J, PRO1659B, PRO1776B, SER1655B, THR1265J, THR1658B, THR1700B, THR1773B, THR1834B, THR1852B, TRP1837B, TYR1703B, TYR1853B, VAL1740B, VAL1741B
• B-M: ARG1751B, GLU1754B, LYS1750B, PRO1267M
• C-J: ALA1269J, ALA1752C, ARG1751C, ARG1753C, ARG1758C, ASP1757C, GLN1756C, GLU1268J, GLU1754C, GLY1270J, LYS1750C, PRO1267J, SER1755C, TYR1845C
• C-K: ALA1269K, ALA1843C, ARG1699C, ARG1835C, ASN1742C, ASN1774C, ASP1739C, ASP1840C, GLN1262K, GLN1811C, GLN1848C, GLU1268K, GLU1660C, GLU1661C, GLU1698C, GLU1836C, GLY1270K, GLY1656C, LEU1657C, LEU1679C, LEU1701C, LEU1780C, LEU1839C, LEU1844C, LYS1702C, MET1689C, MET1775C, MET1783C, PHE1266K, PHE1704C, PHE1772C, PRO1260K, PRO1261K, PRO1264K, PRO1267K, PRO1659C, PRO1776C, PRO1812C, SER1259K, SER1655C, THR1265K, THR1658C, THR1700C, THR1773C, THR1834C, THR1852C, TRP1837C, TYR1703C, TYR1853C, VAL1740C, VAL1741C
• D-L: ALA1269L, ALA1843D, ARG1699D, ARG1835D, ASN1742D, ASN1774D, ASP1739D, ASP1840D, GLN1262L, GLN1811D, GLN1848D, GLU1268L, GLU1698D, GLU1836D, GLY1270L, GLY1656D, ILE1855D, LEU1657D, LEU1701D, LEU1839D, LEU1844D, LYS1702D, MET1689D, MET1775D, MET1783D, PHE1266L, PHE1704D, PHE1772D, PRO1261L, PRO1264L, PRO1267L, PRO1659D, PRO1776D, SER1655D, THR1265L, THR1658D, THR1700D, THR1773D, THR1834D, THR1852D, TRP1837D, TYR1703D, TYR1853D, VAL1740D, VAL1741D
• E-M: ARG1699E, ARG1835E, ASN1774E, ASP1739E, ASP1813E, GLN1262M, GLN1811E, GLU1698E, GLU1836E, GLY1656E, LEU1657E, LEU1701E, LEU1780E, LEU1839E, LYS1702E, MET1775E, MET1783E, PHE1266M, PHE1704E, PHE1772E, PRO1261M, PRO1264M, PRO1267M, PRO1659E, PRO1776E, SER1655E, THR1265M, THR1658E, THR1700E, THR1773E, TYR1703E, VAL1740E, VAL1741E
• F-G: ALA1669F, ALA1669G, ARG1649F, ARG1649G, ARG1670F, ARG1670G, ASN1678F, ASN1678G, GLU1660F, GLU1660G, GLU1661F, GLU1661G, GLU1682F, GLU1683F, GLU1683G, GLY1656F, GLY1656G, HIS1672G, HIS1673F, HIS1673G, ILE1674F, ILE1674G, ILE1680F, ILE1680G, LEU1657F, LEU1657G, LEU1664F, LEU1664G, LEU1676F, LEU1676G, LEU1679F, LEU1679G, LYS1667F, LYS1667G, LYS1671F, LYS1671G, LYS1702F, LYS1702G, MET1650F, MET1652F, MET1652G, MET1663F, MET1663G, PHE1662F, PHE1662G, PHE1668F, PHE1668G, PRO1659F, PRO1659G, PRO1776G, SER1651F, SER1651G, SER1655F, SER1655G, THR1658F, THR1658G, THR1675F, THR1675G, THR1677F, THR1677G, THR1681F, THR1681G, THR1700G, TYR1666F, TYR1666G, VAL1653F, VAL1653G, VAL1654F, VAL1654G, VAL1665F, VAL1665G
• F-I: ALA1269I, ALA1752F, ARG1751F, ARG1753F, ARG1758F, ASP1757F, GLN1756F, GLU1268I, GLU1754F, GLY1270I, HIS1732F, LYS1750F, PRO1267I, SER1755F, TRP1712F, TYR1845F
• F-N: ARG1699F, ARG1835F, ASN1774F, GLN1262N, GLN1811F, GLU1660F, GLU1661F, GLU1698F, GLU1836F, GLY1656F, LEU1657F, LEU1679F, LEU1701F, LEU1780F, LEU1839F, LYS1702F, MET1689F, MET1775F, MET1783F, PHE1266N, PHE1704F, PHE1772F, PRO1264N, PRO1659F, PRO1776F, SER1655F, THR1265N, THR1658F, THR1700F, THR1773F, TYR1703F, VAL1740F
• F-O: ARG1670F, GLN1262O, LYS1667F, LYS1671F, MET1663F, PHE1668F, PRO1261O, PRO1264O, TYR1666F
• G-N: ARG1670G, GLN1262N, LYS1671G, PRO1264N, TYR1666G
• G-O: ARG1699G, ARG1835G, ASN1774G, ASP1739G, GLN1262O, GLN1811G, GLU1698G, GLU1836G, GLY1656G, LEU1657G, LEU1679G, LEU1701G, LEU1780G, LEU1839G, LYS1702G, MET1775G, MET1783G, PHE1266O, PHE1704G, PRO1261O, PRO1264O, PRO1267O, PRO1659G, PRO1776G, SER1655G, THR1265O, THR1658G, THR1700G, THR1773G, TYR1703G, VAL1740G, VAL1741G