Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T65501 | Target Info | |||
| Target Name | DNA [cytosine-5]-methyltransferase 3B (DNMT3B) | ||||
| Synonyms | M.HsaIIIB; Dnmt3b; DNA methyltransferase HsaIIIB; DNA methyltransferase 3B; DNA MTase HsaIIIB; DNA (cytosine-5)-methyltransferase 3B | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | DNMT3B | ||||
| Biochemical Class | Methyltransferase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Ethambutol | Ligand Info | |||||
| Structure Description | Human DNMT3B PWWP domain in complex with ethambutol | PDB:5NR3 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
EYQDGKEFGI
225 GDLVWGKIKG235 FSWWPAMVVS245 WKATSKRQAM255 SGMRWVQWFG265 DGKFSEVSAD 275 KLVALGLFSQ285 HFNLATFNKL295 VSYRKAMYHA305 LEKARVRAGK315 TFPDSLEDQL 329 KPMLEWAHGG339 FKPTGIEGLK349 P
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| Ligand Name: Triisopropanolamine | Ligand Info | |||||
| Structure Description | Human DNMT3B PWWP domain in complex with triisopropanolamine | PDB:6R3E | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [2] |
| PDB Sequence |
SEYQDGKEFG
224 IGDLVWGKIK234 GFSWWPAMVV244 SWKATSKRQA254 MSGMRWVQWF264 GDGKFSEVSA 274 DKLVALGLFS284 QHFNLATFNK294 LVSYRKAMYH304 ALEKARVRAG314 KTFPSSLEDQ 328 LKPMLEWAHG338 GFKPTGIEGL348 KPN
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| Ligand Name: 5-[2-Hydroxyethyl(propyl)amino]pentan-1-ol | Ligand Info | |||||
| Structure Description | Human DNMT3B PWWP domain in complex with 5-[(2-Hydroxyethyl)(propyl)amino]-1-pentanol | PDB:5NRR | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| PDB Sequence |
DSSEYQDGKE
222 FGIGDLVWGK232 IKGFSWWPAM242 VVSWKATSKR252 QAMSGMRWVQ262 WFGDGKFSEV 272 SADKLVALGL282 FSQHFNLATF292 NKLVSYRKAM302 YHALEKARVR312 AGKTFPSSLE 326 DQLKPMLEWA336 HGGFKPTGIE346 GLKPN
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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 .96E or .96E2 or .96E3 or :396E;style chemicals stick;color identity;select .A:233 or .A:236 or .A:237 or .A:239 or .A:263 or .A:266 or .A:268 or .A:270 or .A:295 or .A:297; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2~{S})-6-methyl-~{N}-propan-2-yl-heptan-2-amine | Ligand Info | |||||
| Structure Description | Human DNMT3B PWWP domain in complex with N-isopropyl-1,5-dimethylhexylamine (Metron S) | PDB:5NV2 | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [4] |
| PDB Sequence |
SEYQDGKEFG
224 IGDLVWGKIK234 GFSWWPAMVV244 SWKATSKRQA254 MSGMRWVQWF264 GDGKFSEVSA 274 DKLVALGLFS284 QHFNLATFNK294 LVSYRKAMYH304 ALEKARVRAG314 KTFPSSLEDQ 328 LKPMLEWAHG338 GFKPTGIEGL348 KPN
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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 .9AE or .9AE2 or .9AE3 or :39AE;style chemicals stick;color identity;select .A:231 or .A:233 or .A:236 or .A:237 or .A:239 or .A:263 or .A:266 or .A:268 or .A:297; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-Hexanol, 6-dipropylamino- | Ligand Info | |||||
| Structure Description | Human DNMT3B PWWP domain in complex with 6-dipropylamino-1-hexanol | PDB:5NRV | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | No | [5] |
| PDB Sequence |
EYQDGKEFGI
225 GDLVWGKIKG235 FSWWPAMVVS245 WKATSKRQAM255 SGMRWVQWFG265 DGKFSEVSAD 275 KLVALGLFSQ285 HFNLATFNKL295 VSYRKAMYHA305 LEKARVRAGK315 TFPDSLEDQL 329 KPMLEWAHGG339 FKPTGIEGLK349 P
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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 .96K or .96K2 or .96K3 or :396K;style chemicals stick;color identity;select .D:233 or .D:236 or .D:237 or .D:239 or .D:251 or .D:263 or .D:266 or .D:268 or .D:269 or .D:270 or .D:271 or .D:297; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Hydroxyethylbis[(S)-2-hydroxypropyl]amine | Ligand Info | |||||
| Structure Description | Human DNMT3B PWWP domain in complex with N,N-bis(2-hydroxypropyl)ethanolamine | PDB:5NRS | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [6] |
| PDB Sequence |
SEYQDGKEFG
224 IGDLVWGKIK234 GFSWWPAMVV244 SWKATSKRQA254 MSGMRWVQWF264 GDGKFSEVSA 274 DKLVALGLFS284 QHFNLATFNK294 LVSYRKAMYH304 ALEKARVRAG314 KTFPSSLEDQ 328 LKPMLEWAHG338 GFKPTGIEGL348 KPN
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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 .962 or .9622 or .9623 or :3962;style chemicals stick;color identity;select .A:231 or .A:233 or .A:236 or .A:237 or .A:239 or .A:263 or .A:266 or .A:268 or .A:270 or .A:297; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(Dipropylamino)butanenitrile | Ligand Info | |||||
| Structure Description | Human DNMT3B PWWP domain in complex with 4-(dipropylamino)butyronitrile | PDB:5NV0 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [7] |
| PDB Sequence |
SEYQDGKEFG
224 IGDLVWGKIK234 GFSWWPAMVV244 SWKATSKRQA254 MSGMRWVQWF264 GDGKFSEVSA 274 DKLVALGLFS284 QHFNLATFNK294 LVSYRKAMYH304 ALEKARVRAG314 KTFPSSLEDQ 328 LKPMLEWAHG338 GFKPTGIEGL348 KPN
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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 .9AH or .9AH2 or .9AH3 or :39AH;style chemicals stick;color identity;select .A:233 or .A:236 or .A:239 or .A:263 or .A:266 or .A:268 or .A:270 or .A:295 or .A:297; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[(2-Amino-2-methylpropyl)amino]ethanol | Ligand Info | |||||
| Structure Description | Human DNMT3B PWWP domain in complex with N1-(2-hydroxyethyl)-2-methyl-1,2-propanediamine | PDB:5NV7 | ||||
| Method | X-ray diffraction | Resolution | 2.57 Å | Mutation | No | [8] |
| PDB Sequence |
SEYQDGKEFG
224 IGDLVWGKIK234 GFSWWPAMVV244 SWKATSKRQA254 MSGMRWVQWF264 GDGKFSEVSA 274 DKLVALGLFS284 QHFNLATFNK294 LVSYRKAMYH304 ALEKARVRAG314 KTFPSLEDQL 329 KPMLEWAHGG339 FKPTGIEGLK349 PN
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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 .9AK or .9AK2 or .9AK3 or :39AK;style chemicals stick;color identity;select .A:233 or .A:236 or .A:239 or .A:263 or .A:266 or .A:297; 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 | Targeting PWWP domain of DNA methyltransferase 3B for epigenetic cancer therapy: Identification and structural characterization of new potential protein-protein interaction inhibitors | ||||
| REF 2 | Targeting PWWP domain of DNMT3B for epigenetic cancer therapy: identification and structural characterization of potential protein-protein interaction inhibitors | ||||
| REF 3 | Targeting PWWP domain of DNA methyltransferase 3B for epigenetic cancer therapy: Identification and structural characterization of new potential protein-protein interaction inhibitors | ||||
| REF 4 | Targeting PWWP domain of DNA methyltransferase 3B for epigenetic cancer therapy: Identification and structural characterization of new potential protein-protein interaction inhibitors | ||||
| REF 5 | Targeting PWWP domain of DNA methyltransferase 3B for epigenetic cancer therapy: Identification and structural characterization of new potential protein-protein interaction inhibitors | ||||
| REF 6 | Targeting PWWP domain of DNA methyltransferase 3B for epigenetic cancer therapy: Identification and structural characterization of new potential protein-protein interaction inhibitors | ||||
| REF 7 | Targeting PWWP domain of DNA methyltransferase 3B for epigenetic cancer therapy: Identification and structural characterization of new potential protein-protein interaction inhibitors | ||||
| REF 8 | Targeting PWWP domain of DNA methyltransferase 3B for epigenetic cancer therapy: Identification and structural characterization of new potential protein-protein interaction inhibitors | ||||
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