Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T44011 | Target Info | |||
| Target Name | Estradiol 17 beta-dehydrogenase 1 (17-beta-HSD1) | ||||
| Synonyms | Short chain dehydrogenase/reductase family 28C member 1; SDR28C1; Placental 17-beta-hydroxysteroid dehydrogenase; Estradiol 17-beta-dehydrogenase 1; EDHB17; EDH17B2; EDH17B1; E2DH; E17KSR; 20-alpha-HSD; 20 alpha-hydroxysteroid dehydrogenase; 17-beta-Hydroxysteroid dehydrogenase type 1; 17-beta-HSD 1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | HSD17B1 | ||||
| Biochemical Class | CH-OH donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Dihydrotestosterone | Ligand Info | |||
| Canonical SMILES | CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C | ||||
| InChI | 1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 | ||||
| InChIKey | NVKAWKQGWWIWPM-ABEVXSGRSA-N | ||||
| PubChem Compound ID | 10635 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3DEY Crystal structure of 17beta-HSD1 with DHT in normal and reverse orientation. | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
ARTVVLITGC
10 SSGIGLHLAV20 RLASDPSQSF30 KVYATLRDLK40 TQGRLWEAAR50 ALACPPGSLE 60 TLQLDVRDSK70 SVAAARERVT80 EGRVDVLVCN90 AGLGLLGPLE100 ALGEDAVASV 110 LDVNVVGTVR120 MLQAFLPDMK130 RRGSGRVLVT140 GSVGGLMGLP150 FNDVYCASKF 160 ALEGLCESLA170 VLLLPFGVHL180 SLIECGPVHT190 GSPEEVLDRT207 DIHTFHRFYQ 217 YLAHSKQVFR227 EAAQNPEEVA237 EVFLTALRAP247 KPTLRYFTTE257 RFLPLLRMRL 267 DDPSGSNYVT277 AMHREVF
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| PDB ID: 3KLM 17beta-HSD1 in complex with DHT | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [2] |
| PDB Sequence |
ARTVVLITGC
10 SSGIGLHLAV20 RLASDPSQSF30 KVYATLRDLK40 TQGRLWEAAR50 ALACPPGSLE 60 TLQLDVRDSK70 SVAAARERVT80 EGRVDVLVCN90 AGLGLLGPLE100 ALGEDAVASV 110 LDVNVVGTVR120 MLQAFLPDMK130 RRGSGRVLVT140 GSVGGLMGLP150 FNDVYCASKF 160 ALEGLCESLA170 VLLLPFGVHL180 SLIECGPVHT190 GSPEEVLDRT207 DIHTFHRFYQ 217 YLAHSKQVFR227 EAAQNPEEVA237 EVFLTALRAP247 KPTLRYFTTE257 RFLPLLRMRL 267 DDPSGSNYVT277 AMHREVF
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| PDB ID: 1DHT ESTROGENIC 17-BETA HYDROXYSTEROID DEHYDROGENASE COMPLEXED DIHYDROTESTOSTERONE | ||||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | No | [3] |
| PDB Sequence |
ARTVVLITGC
10 SSGIGLHLAV20 RLASDPSQSF30 KVYATLRDLK40 TQGRLWEAAR50 ALACPPGSLE 60 TLQLDVRDSK70 SVAAARERVT80 EGRVDVLVCN90 AGLGLLGPLE100 ALGEDAVASV 110 LDVNVVGTVR120 MLQAFLPDMK130 RRGSGRVLVT140 GSVGGLMGLP150 FNDVYCASKF 160 ALEGLCESLA170 VLLLPFGVHL180 SLIECGPVHT190 AFMEKVLGSP200 EEVLDRTDIH 210 TFHRFYQYLA220 HSKQVFREAA230 QNPEEVAEVF240 LTALRAPKPT250 LRYFTTERFL 260 PLLRMRLDDP270 SGSNYVTAMH280 REVF
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SER142
3.380
VAL143
3.287
GLY144
3.899
LEU149
2.771
ASN152
4.844
TYR155
3.676
CYS185
4.530
GLY186
3.734
PRO187
3.322
MET193
3.861
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 17beta-HSD1 stimulates breast cancer by DHT inactivation in addition to estradiol production. | ||||
| REF 2 | 17beta-hydroxysteroid dehydrogenase type 1 stimulates breast cancer by dihydrotestosterone inactivation in addition to estradiol production. Mol Endocrinol. 2010 Apr;24(4):832-45. | ||||
| REF 3 | Dehydroepiandrosterone and dihydrotestosterone recognition by human estrogenic 17beta-hydroxysteroid dehydrogenase. C-18/c-19 steroid discrimination and enzyme-induced strain. J Biol Chem. 2000 Jan 14;275(2):1105-11. | ||||
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