Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T86597 | Target Info | |||
| Target Name | HUMAN bromodomain-containing protein 2 (BRD2) | ||||
| Synonyms | Really interesting new gene 3 protein; RING3; O27.1.1; KIAA9001 | ||||
| Gene Name | BRD2 | ||||
| Biochemical Class | Bromodomain | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol | Ligand Info | |||
| Canonical SMILES | CC(COCC(C)O)O | ||||
| InChI | 1S/C6H14O3/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1 | ||||
| InChIKey | AZUXKVXMJOIAOF-WDSKDSINSA-N | ||||
| PubChem Compound ID | 6950271 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5O38 Human Brd2(BD2) mutant in free form | ||||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
MGKLSEQLKH
352 CNGILKELLS362 KKHAAYAWPF372 YKPVDASALG382 VHDYHDIIKH392 PMDLSTVKRK 402 MENRDYRDAQ412 EFAADVRLMF422 SNCYKYNPPD432 HDVVAMARKL442 QDVFEFRYAK 452 MPD
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| PDB ID: 5O3I Human Brd2(BD2) mutant in complex with AL-tBu | ||||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
GKLSEQLKHC
353 NGILKELLSK363 KHAAYAWPFY373 KPVDASALGV383 HDYHDIIKHP393 MDLSTVKRKM 403 ENRDYRDAQE413 FAADVRLMFS423 NCYKYNPPDH433 DVVAMARKLQ443 DVFEFRYAKM 453 P
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| PDB ID: 5O3E Human Brd2(BD2) mutant in complex with Me-Am1 | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGVHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMP |
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| PDB ID: 5O3H Human Brd2(BD2) mutant in complex with 9-ME-Am1 | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGVHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DQW or .DQW2 or .DQW3 or :3DQW;style chemicals stick;color identity;select .A:426 or .A:440 or .A:443 or .A:444 or .A:447 or .A:448; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5O3C Human Brd2(BD2) mutant in complex with 9-Me | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
KLSEQLKHCN
354 GILKELLSKK364 HAAYAWPFYK374 PVDASALGVH384 DYHDIIKHPM394 DLSTVKRKME 404 NRDYRDAQEF414 AADVRLMFSN424 CYKYNPPDHD434 VVAMARKLQD444 VFEFRYAKMP 454 D
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DQW or .DQW2 or .DQW3 or :3DQW;style chemicals stick;color identity;select .A:426 or .A:440 or .A:443 or .A:444 or .A:447 or .A:448; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5O3D Human Brd2(BD2) mutant in complex with 9-ET | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
MGKLSEQLKH
352 CNGILKELLS362 KKHAAYAWPF372 YKPVDASALG382 VHDYHDIIKH392 PMDLSTVKRK 402 MENRDYRDAQ412 EFAADVRLMF422 SNCYKYNPPD432 HDVVAMARKL442 QDVFEFRYAK 452 MP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DQW or .DQW2 or .DQW3 or :3DQW;style chemicals stick;color identity;select .A:426 or .A:440 or .A:443 or .A:444 or .A:447 or .A:448; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5O39 Human Brd2(BD2) mutant in complex with ME | ||||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [1] |
| PDB Sequence |
GKLSEQLKHC
353 NGILKELLSK363 KHAAYAWPFY373 KPVDASALGV383 HDYHDIIKHP393 MDLSTVKRKM 403 ENRDYRDAQE413 FAADVRLMFS423 NCYKYNPPDH433 DVVAMARKLQ443 DVFEFRYAKM 453 PD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DQW or .DQW2 or .DQW3 or :3DQW;style chemicals stick;color identity;select .A:426 or .A:440 or .A:443 or .A:444 or .A:447 or .A:448; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 5O3F Human Brd2(BD2) mutant in complex with ET-Am1 | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGVHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMPD 455
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DQW or .DQW2 or .DQW3 or :3DQW;style chemicals stick;color identity;select .A:426 or .A:440 or .A:443 or .A:444 or .A:447 or .A:448; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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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