2025-08-16_00000206
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ligand
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9GEW
Crystal structure of CREBBP bromodomain in complex with (R,E)-6-(5-(6-methoxy-2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)pent-1-en-1-yl)-4-methyl-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one;
X-ray diffraction 1.47Å
Protein #1
119 residues (100% resolved)
Raw Sequence ...
SMRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG
Canonical Sequence ...
SMRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG
Non polymer #2
A1IKI
InChI=1S/C24H29N3O3/c1-17-15-23(28)26-20-9-6-8-18(24(20)25-17)7-4-3-5-12-27-13-14-30-22-11-10-19(29-2)16-21(22)27/h4,6-11,16-17,25H,3,5,12-15H2,1-2H3,(H,26,28)/t17-/m1/s1
InChI=1S/C24H29N3O3/c1-17-15-23(28)26-20-9-6-8-18(24(20)25-17)7-4-3-5-12-27-13-14-30-22-11-10-19(29-2)16-21(22)27/h4,6-11,16-17,25H,3,5,12-15H2,1-2H3,(H,26,28)/t17-/m1/s1
SMILES: C[C@@H]1CC(=O)Nc2cccc(c2N1)/C=C/CCCN3CCOc4c3cc(cc4)OC
C[C@@H]1CC(=O)Nc2cccc(c2N1)/C=C/CCCN3CCOc4c3cc(cc4)OC
Non polymer #3
BU3
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
SMILES: C[C@H]([C@@H](C)O)O
C[C@H]([C@@H](C)O)O
Biounit #1
monomer
Download coordinates
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Model
Reference
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