2025-08-16_00000200|ligand|9GEJ

Crystal structure of CREBBP bromodomain in complex with (2R,13S,E)-2-methyl-1,2,3,5,10,11,13,14,20,21,24,25-dodecahydro-19H,23H-16,18-etheno-9,13-methano-7,28-(metheno)[1,4]diazepino[2,3-k]pyrido[1,2-s][1,4]dioxa[7,19]diazacyclodocosine-4,8-dione; X-ray diffraction 1.84Å

Protein #1 119 residues (98% resolved)

Raw Sequence ...

SMRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG

Canonical Sequence ...

SMRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG

Non polymer #2 A1IKJ

InChI=1S/C30H36N4O4/c1-20-14-28(35)32-26-16-23-15-22(29(26)31-20)6-3-2-4-10-33-11-5-7-21-8-9-24(17-27(21)33)38-19-25-18-34(30(23)36)12-13-37-25/h3,6,8-9,15-17,20,25,31H,2,4-5,7,10-14,18-19H2,1H3,(H,32,35)/b6-3+/t20-,25+/m1/s1

InChI=1S/C30H36N4O4/c1-20-14-28(35)32-26-16-23-15-22(29(26)31-20)6-3-2-4-10-33-11-5-7-21-8-9-24(17-27(21)33)38-19-25-18-34(30(23)36)12-13-37-25/h3,6,8-9,15-17,20,25,31H,2,4-5,7,10-14,18-19H2,1H3,(H,32,35)/b6-3+/t20-,25+/m1/s1

SMILES: C[C@@H]1CC(=O)Nc2cc3cc(c2N1)/C=C/CCC[N@@]4CCCc5c4cc(cc5)OC[C@@H]6CN(C3=O)CCO6

C[C@@H]1CC(=O)Nc2cc3cc(c2N1)/C=C/CCC[N@@]4CCCc5c4cc(cc5)OC[C@@H]6CN(C3=O)CCO6

Reference