Binding Site Information of Target
| Target General Information | Top | ||||
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| Target ID | T90985 | Target Info | |||
| Target Name | Bromodomain testis-specific protein (BRDT) | ||||
| Synonyms | Cancer/testis antigen 9; CT9 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | BRDT | ||||
| Biochemical Class | Bromodomain | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
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| Ligand Name: Volasertib | Ligand Info | |||||
| Structure Description | Crystal structure of the second bromodomain (BD2) of human BRDT bound to Volasertib | PDB:7LEJ | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [1] |
| PDB Sequence |
AAYFQGAAST
266 VKVTEQLRHC276 SEILKEMLAK286 KHFSYAWPFY296 NPVDVNALGL306 HNYYDVVKNP 316 MDLGTIKEKM326 DNQEYKDAYK336 FAADVRLMFM346 NCYKYNPPDH356 EVVTMARMLQ 366 DVFETHFSKI376 P
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: BI 2536 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH BI2536 | PDB:5VBQ | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [1] |
| PDB Sequence |
GAASTNQLQY
34 LQKVVLKDLW44 KHSFSWPFQR54 PVDAVKLQLP64 DYYTIIKNPM74 DLNTIKKRLE 84 NKYYAKASEC94 IEDFNTMFSN104 CYLYNKPGDD114 IVLMAQALEK124 LFMQKLSQMP 134 QE
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| Ligand Name: Bromosporine | Ligand Info | |||||
| Structure Description | Crystal structure of the second bromodomain (BD2) of human BRDT bound to Bromosporine | PDB:7LEL | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [1] |
| PDB Sequence |
STVKVTEQLR
274 HCSEILKEML284 AKKHFSYAWP294 FYNPVDVNAL304 GLHNYYDVVK314 NPMDLGTIKE 324 KMDNQEYKDA334 YKFAADVRLM344 FMNCYKYNPP354 DHEVVTMARM364 LQDVFETHFS 374 KIPI
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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 .BMF or .BMF2 or .BMF3 or :3BMF;style chemicals stick;color identity;select .A:293 or .A:294 or .A:295 or .A:297 or .A:298 or .A:299 or .A:300 or .A:304 or .A:306 or .A:309 or .A:348 or .A:351 or .A:352 or .A:353 or .A:356 or .A:358; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ro5203280 | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRDT bound to Ro3280 | PDB:7BJY | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | No | [1] |
| PDB Sequence |
TNQLQYLQKV
38 VLKDLWKHSF48 SWPFQRPVDA58 VKLQLPDYYT68 IIKNPMDLNT78 IKKRLENKYY 88 AKASECIEDF98 NTMFSNCYLY108 NKPGDDIVLM118 AQALEKLFMQ128 KLSQMPQE |
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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 .79C or .79C2 or .79C3 or :379C;style chemicals stick;color identity;select .A:50 or .A:51 or .A:52 or .A:54 or .A:56 or .A:61 or .A:63 or .A:66 or .A:105 or .A:108 or .A:109 or .A:115; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[3-(acetylamino)-4-methylphenyl]-3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of BRDT bromodomain 2 in complex with CDD-1302 | PDB:7L99 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
ASVTEQLRHC
275 SEILKEMLAK285 KHFSYAWPFY295 NPVDVNALGL305 HNYYDVVKNP315 MDLGTIKEKM 325 DNQEYKDAYK335 FAADVRLMFM345 NCYKYNPPDH355 EVVTMARMLQ365 DVFETHFSKI 375 PIE
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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 .XWJ or .XWJ2 or .XWJ3 or :3XWJ;style chemicals stick;color identity;select .A:292 or .A:293 or .A:294 or .A:298 or .A:303 or .A:305 or .A:307 or .A:308 or .A:311 or .A:343 or .A:346 or .A:347 or .A:350 or .A:351 or .A:352 or .A:355 or .A:357; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carbonyl]amino}-2-methylphenyl)-N~4~-methylbenzene-1,4-dicarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of BRDT bromodomain 2 in complex with CDD-1102 | PDB:7L9A | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [2] |
| PDB Sequence |
GSHMASVTEQ
271 LRHCSEILKE281 MLAKKHFSYA291 WPFYNPVDVN301 ALGLHNYYDV311 VKNPMDLGTI 321 KEKMDNQEYK331 DAYKFAADVR341 LMFMNCYKYN351 PPDHEVVTMA361 RMLQDVFETH 371 FSKIPIEP
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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 .XWP or .XWP2 or .XWP3 or :3XWP;style chemicals stick;color identity;select .A:292 or .A:293 or .A:294 or .A:298 or .A:303 or .A:305 or .A:306 or .A:307 or .A:308 or .A:311 or .A:312 or .A:346 or .A:347 or .A:350 or .A:351 or .A:352 or .A:355 or .A:357; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaen-9-yl]acetate | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRDT in complex with the inhibitor JQ1 | PDB:4FLP | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [3] |
| PDB Sequence |
TNQLQYLQKV
38 VLKDLWKHSF48 SWPFQRPVDA58 VKLQLPDYYT68 IIKNPMDLNT78 IKKRLENKYY 88 AKASECIEDF98 NTMFSNCYLY108 NKPGDDIVLM118 AQALEKLFMQ128 KLSQMP |
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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 .JQ1 or .JQ12 or .JQ13 or :3JQ1;style chemicals stick;color identity;select .A:50 or .A:51 or .A:52 or .A:56 or .A:61 or .A:63 or .A:66 or .A:105 or .A:108 or .A:109 or .A:114 or .A:115 or .A:118; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[({3-Ethyl-5-[(2s)-2-(2-Hydroxyethyl)piperidin-1-Yl]pyrazolo[1,5-A]pyrimidin-7-Yl}amino)methyl]-1-Hydroxypyridinium | Ligand Info | |||||
| Structure Description | BRDT in complex with Dinaciclib | PDB:4KCX | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| PDB Sequence |
TNQLQYLQKV
38 VLKDLWKHSF48 SWPFQRPVDA58 VKLQLPDYYT68 IIKNPMDLNT78 IKKRLENKYY 88 AKASECIEDF98 NTMFSNCYLY108 NKPGDDIVLM118 AQALEKLFMQ128 KLSQMP |
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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 .1QK or .1QK2 or .1QK3 or :31QK;style chemicals stick;color identity;select .A:50 or .A:51 or .A:52 or .A:56 or .A:61 or .A:63 or .A:66 or .A:105 or .A:108 or .A:109 or .A:114 or .A:115 or .A:118; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 11-Cyclopentyl-2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRDT bound to ERK5-IN-1 | PDB:7L73 | ||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [1] |
| PDB Sequence |
GAASTNQLQY
34 LQKVVLKDLW44 KHSFSWPFQR54 PVDAVKLQLP64 DYYTIIKNPM74 DLNTIKKRLE 84 NKYYAKASEC94 IEDFNTMFSN104 CYLYNKPGDD114 IVLMAQALEK124 LFMQKLSQMP 134 QE
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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 .VYJ or .VYJ2 or .VYJ3 or :3VYJ;style chemicals stick;color identity;select .A:50 or .A:51 or .A:52 or .A:56 or .A:60 or .A:61 or .A:63 or .A:66 or .A:95 or .A:99 or .A:105 or .A:108 or .A:109 or .A:114 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:130 or .A:131 or .A:132 or .A:133 or .A:135; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP50
3.253
PRO51
3.072
PHE52
3.813
VAL56
3.951
LYS60
3.606
LEU61
3.492
LEU63
3.569
TYR66
4.871
ILE95
3.499
ASN99
3.016
CYS105
4.325
TYR108
4.270
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate | Ligand Info | |||||
| Structure Description | First bromodomain of BRDT liganded with compound 2c | PDB:7UUU | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [5] |
| PDB Sequence |
GAASTNQLQY
34 LQKVVLKDLW44 KHSFSWPFQR54 PVDAVKLQLP64 DYYTIIKNPM74 DLNTIKKRLE 84 NKYYAKASEC94 IEDFNTMFSN104 CYLYNKPGDD114 IVLMAQALEK124 LFMQKLSQMP 134 QEE
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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 .OFR or .OFR2 or .OFR3 or :3OFR;style chemicals stick;color identity;select .A:50 or .A:51 or .A:52 or .A:56 or .A:60 or .A:61 or .A:62 or .A:63 or .A:66 or .A:105 or .A:108 or .A:109 or .A:114 or .A:115 or .A:118; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Lrrk2-IN-1 | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRDT bound to LRRK2-IN-1 | PDB:7LEM | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [1] |
| PDB Sequence |
TNQLQYLQKV
38 VLKDLWKHSF48 SWPFQRPVDA58 VKLQLPDYYT68 IIKNPMDLNT78 IKKRLENKYY 88 AKASECIEDF98 NTMFSNCYLY108 NKPGDDIVLM118 AQALEKLFMQ128 KLSQMPQE |
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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 .4K4 or .4K42 or .4K43 or :34K4;style chemicals stick;color identity;select .A:50 or .A:51 or .A:52 or .A:56 or .A:60 or .A:61 or .A:62 or .A:63 or .A:66 or .A:105 or .A:108 or .A:109 or .A:115; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRDT bound to NC-II-259 | PDB:7MRH | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [6] |
| PDB Sequence |
STNQLQYLQK
37 VVLKDLWKHS47 FSWPFQRPVD57 AVKLQLPDYY67 TIIKNPMDLN77 TIKKRLENKY 87 YAKASECIED97 FNTMFSNCYL107 YNKPGDDIVL117 MAQALEKLFM127 QKLSQMPQE |
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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 .ZMJ or .ZMJ2 or .ZMJ3 or :3ZMJ;style chemicals stick;color identity;select .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:60 or .A:61 or .A:63 or .A:66 or .A:105 or .A:108 or .A:109 or .A:115; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1(2H)-one | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRDT bound to NC-II-153 | PDB:7MRG | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [6] |
| PDB Sequence |
STNQLQYLQK
37 VVLKDLWKHS47 FSWPFQRPVD57 AVKLQLPDYY67 TIIKNPMDLN77 TIKKRLENKY 87 YAKASECIED97 FNTMFSNCYL107 YNKPGDDIVL117 MAQALEKLFM127 QKLSQMPQ |
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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 .ZMM or .ZMM2 or .ZMM3 or :3ZMM;style chemicals stick;color identity;select .A:50 or .A:51 or .A:52 or .A:54 or .A:55 or .A:56 or .A:57 or .A:61 or .A:63 or .A:66 or .A:105 or .A:108 or .A:109 or .A:115; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRDT in complex with the inhibitor CCD-956 | PDB:7UBO | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [7] |
| PDB Sequence |
LTNQLQYLQK
37 VVLKDLWKHS47 FSWPFQRPVD57 AVKLQLPDYY67 TIIKNPMDLN77 TIKKRLENKY 87 YAKASECIED97 FNTMFSNCYL107 YNKPGDDIVL117 MAQALEKLFM127 QKLSQMPQE |
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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 .MJN or .MJN2 or .MJN3 or :3MJN;style chemicals stick;color identity;select .A:48 or .A:50 or .A:51 or .A:52 or .A:56 or .A:61 or .A:63 or .A:66 or .A:105 or .A:108 or .A:109 or .A:114 or .A:115 or .A:117 or .A:118; 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 | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J Med Chem. 2021 Nov 11;64(21):15772-15786. | ||||
| REF 2 | Discovery and characterization of bromodomain 2-specific inhibitors of BRDT. Proc Natl Acad Sci U S A. 2021 Mar 2;118(9):e2021102118. | ||||
| REF 3 | Small-molecule inhibition of BRDT for male contraception. Cell. 2012 Aug 17;150(4):673-84. | ||||
| REF 4 | Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains. ACS Chem Biol. 2013 Nov 15;8(11):2360-5. | ||||
| REF 5 | 1,4-Dihydropyridinebutyrolactone-derived ring-opened ester and amide analogs targeting BET bromodomains. Arch Pharm (Weinheim). 2022 Nov;355(11):e2200288. | ||||
| REF 6 | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity. J Med Chem. 2022 Aug 11;65(15):10441-10458. | ||||
| REF 7 | Discovery of potent BET bromodomain 1 stereoselective inhibitors using DNA-encoded chemical library selections. Proc Natl Acad Sci U S A. 2022 May 31;119(22):e2122506119. | ||||
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