2024-12-07_00000299
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ligand
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8Z69
Crystal Structure of the second bromodomain of human BRD2 BD2 in complex with the inhibitor Y13195;
X-ray diffraction 1.77Å
Protein #1
136 residues (81% resolved)
Raw Sequence ...
EGDIHMKKGHHHHHHENLYFQGGSGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD
Canonical Sequence ...
EGDIHMKKGHHHHHHENLYFQGGSGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD
Non polymer #2
A1L0Y
InChI=1S/C34H30FN3O4/c1-19-13-23(35)14-20(2)30(19)41-28-12-11-22(34(3,4)40)15-24(28)26-18-38(5)33(39)25-16-29(42-31(25)26)27-17-36-32(37-27)21-9-7-6-8-10-21/h6-18,40H,1-5H3,(H,36,37)
InChI=1S/C34H30FN3O4/c1-19-13-23(35)14-20(2)30(19)41-28-12-11-22(34(3,4)40)15-24(28)26-18-38(5)33(39)25-16-29(42-31(25)26)27-17-36-32(37-27)21-9-7-6-8-10-21/h6-18,40H,1-5H3,(H,36,37)
SMILES: Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5cnc([nH]5)c6ccccc6)C)C(C)(C)O)C)F
Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5cnc([nH]5)c6ccccc6)C)C(C)(C)O)C)F
Non polymer #3
EDO
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
SMILES: C(CO)O
C(CO)O
Non polymer #4
FMT
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
SMILES: C(=O)O
C(=O)O
Non polymer #5
NA
InChI=1S/Na/q+1
InChI=1S/Na/q+1
SMILES: [Na+]
[Na+]
Non polymer #6
PEG
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
SMILES: C(COCCO)O
C(COCCO)O
Biounit #1
homo-tetramer
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Model
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