Target Binding Site Detail
Target General Information | Top | ||||
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Target ID | T86399 | Target Info | |||
Target Name | Bromodomain-containing protein 2 (BRD2) | ||||
Synonyms | Really interesting new gene 3 protein; RING3; O27.1.1; KIAA9001 | ||||
Target Type | Clinical trial Target | ||||
Gene Name | BRD2 | ||||
Biochemical Class | Bromodomain | ||||
UniProt ID |
Ligand General Information | Top | ||||
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Ligand Name | ET bromodomain inhibitor | Ligand Info | |||
Canonical SMILES | CCC(C1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C)C(=O)OC | ||||
InChI | 1S/C23H23ClN4O3/c1-5-17(23(29)31-4)21-22-27-26-13(2)28(22)19-11-10-16(30-3)12-18(19)20(25-21)14-6-8-15(24)9-7-14/h6-12,17,21H,5H2,1-4H3/t17-,21+/m1/s1 | ||||
InChIKey | WGMDCNPABCIZCD-UTKZUKDTSA-N | ||||
PubChem Compound ID | 86277843 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 4QEW Crystal structure of BRD2(BD2) mutant with ligand ET bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]BUTANOATE) | ||||||
Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [1] |
PDB Sequence |
GKLSEQLKHC
353 NGILKELLSK363 KHAAYAWPFY373 KPVDASALGA383 HDYHDIIKHP393 MDLSTVKRKM 403 ENRDYRDAQE413 FAADVRLMFS423 NCYKYNPPDH433 DVVAMARKLQ443 DVFEFRYAKM 453 PD
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PDB ID: 5O3A Human Brd2(BD2) mutant in complex with ET | ||||||
Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [2] |
PDB Sequence |
SEQLKHCNGI
356 LKELLSKKHA366 AYAWPFYKPV376 DASALGVHDY386 HDIIKHPMDL396 STVKRKMENR 406 DYRDAQEFAA416 DVRLMFSNCY426 KYNPPDHDVV436 AMARKLQDVF446 EFRYAKMP |
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References | Top | ||||
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REF 1 | Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes. Science. 2014 Oct 31;346(6209):638-41. | ||||
REF 2 | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci. 2018 Jan 24;9(9):2452-2468. |
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