2024-03-23_00000112|ligand|8OF5

Crystal structure of Aurora A 122-403 C290A, N332A, Q335A, C393A bound to ADP; X-ray diffraction 1.97Å

Protein #1 285 residues (93% resolved)

Raw Sequence ...

GAMESKKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEAATYAETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPSNAQNKESASKQS

Canonical Sequence ...

Non polymer #2 ADP

InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

SMILES: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N

c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N

Non polymer #3 EPE

InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)

SMILES: C1CN(CCN1CCO)CCS(=O)(=O)O

C1CN(CCN1CCO)CCS(=O)(=O)O

Non polymer #4 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Non polymer #5 MPO

InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)

SMILES: C1COCCN1CCCS(=O)(=O)O

C1COCCN1CCCS(=O)(=O)O

Non polymer #6 NO3

InChI=1S/NO3/c2-1(3)4/q-1

SMILES: [N+](=O)([O-])[O-]

[N+](=O)([O-])[O-]

Biounit #1 homo-dimer

Reference