2024-02-24_00000049|ligand|8GA2

Bromodomain of CBP liganded with inhibitor iCBP5; X-ray diffraction 1.85Å

Protein #1 116 residues (100% resolved)

Raw Sequence ...

KKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG

Canonical Sequence ...

KKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG

Non polymer #2 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)O

Non polymer #3 YVK

InChI=1S/C30H34N4O3/c1-19-29(20(2)37-32-19)21-12-17-26-25(18-21)31-30(34(26)23-13-15-24(36-3)16-14-23)27-10-7-11-28(35)33(27)22-8-5-4-6-9-22/h4-6,8-9,12,17-18,23-24,27H,7,10-11,13-16H2,1-3H3/t23-,24+,27-/m0/s1

InChI=1S/C30H34N4O3/c1-19-29(20(2)37-32-19)21-12-17-26-25(18-21)31-30(34(26)23-13-15-24(36-3)16-14-23)27-10-7-11-28(35)33(27)22-8-5-4-6-9-22/h4-6,8-9,12,17-18,23-24,27H,7,10-11,13-16H2,1-3H3/t23-,24+,27-/m0/s1

SMILES: Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5CCCC(=O)N5c6ccccc6

Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5CCCC(=O)N5c6ccccc6

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Biounit #4 monomer

Reference