2025-08-16_00000145
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ligand
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9D5O
Crystal structure of the second bromodomain of human BRD2 in complex with 3IND;
X-ray diffraction 3.20Å
Protein #1
115 residues (94% resolved)
Raw Sequence ...
GSHMQDPEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD
Canonical Sequence ...
GSHMQDPEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD
Non polymer #2
A1A12
InChI=1S/C23H21N5O3/c1-13-26-27-23-19(11-21(29)31-3)25-22(17-12-24-18-7-5-4-6-15(17)18)16-10-14(30-2)8-9-20(16)28(13)23/h4-10,12,19,24H,11H2,1-3H3/t19-/m0/s1
InChI=1S/C23H21N5O3/c1-13-26-27-23-19(11-21(29)31-3)25-22(17-12-24-18-7-5-4-6-15(17)18)16-10-14(30-2)8-9-20(16)28(13)23/h4-10,12,19,24H,11H2,1-3H3/t19-/m0/s1
SMILES: Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)OC)c4c[nH]c5c4cccc5)OC
Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)OC)c4c[nH]c5c4cccc5)OC
Non polymer #3
PG0
InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3
InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3
SMILES: COCCOCCO
COCCOCCO
Biounit #1
monomer
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Biounit #2
monomer
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Biounit #3
monomer
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Biounit #4
monomer
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