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 | Estradiol | Ligand Info | |||
| Canonical SMILES | CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O | ||||
| InChI | 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 | ||||
| InChIKey | VOXZDWNPVJITMN-ZBRFXRBCSA-N | ||||
| PubChem Compound ID | 5757 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1FDS HUMAN 17-BETA-HYDROXYSTEROID-DEHYDROGENASE TYPE 1 COMPLEXED WITH 17-BETA-ESTRADIOL | ||||||
| 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 VLGSPEEVLD205 RTDIHTFHRF 215 YQYLAHSKQV225 FREAAQNPEE235 VAEVFLTALR245 APKPTLRYFT255 TERFLPLLRM 265 RLDDPSGSNY275 VTAMHREVFG285 DV
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| PDB ID: 1FDT HUMAN 17-BETA-HYDROXYSTEROID-DEHYDROGENASE TYPE 1 COMPLEXED WITH ESTRADIOL AND NADP+ | ||||||
| Method | X-ray diffraction | Resolution | 2.20 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 AFMEKVLGSP200 EEVLDRTDIH 210 TFHRFYQYLA220 HSKQVFREAA230 QNPEEVAEVF240 LTALRAPKPT250 LRYFTTERFL 260 PLLRMRLDDP270 SGSNYVTAMH280 REVFG
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SER142
3.148
VAL143
3.674
GLY144
4.123
LEU149
3.338
TYR155
3.168
CYS185
4.465
GLY186
4.088
PRO187
4.132
GLU194
3.850
LYS195
4.536
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| PDB ID: 1IOL ESTROGENIC 17-BETA HYDROXYSTEROID DEHYDROGENASE COMPLEXED 17-BETA-ESTRADIOL | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
ARTVVLITGC
10 SSGIGLHLAV20 RLASDPSQSF30 KVYATLRDLK40 TQGRLWEAAR50 ALACPPGSLE 60 TLQLDVRDSK70 SVAAARERVT80 EGRVDVLVCN90 AGLGLLGPLE100 ALGEDAVASV 110 LEVNVVGTVR120 MLQAFLPDMK130 RRGSGRVLVT140 GSVGGLMGLP150 FNDVYCASKF 160 ALEGLCESLA170 VLLLPFGVHL180 SLIECGPVHT190 AFMEKVLGSP200 EEVLDRTDIH 210 TFHRFYQYLA220 HSKQVFREAA230 QNPEEVAEVF240 LTALRAPKPT250 LRYFTTERFL 260 PLLRMRLDDP270 SGSNYVTAMH280 REVF
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| PDB ID: 1FDU HUMAN 17-BETA-HYDROXYSTEROID-DEHYDROGENASE TYPE 1 MUTANT H221L COMPLEXED WITH ESTRADIOL AND NADP+ | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [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 AFMEKVLGVL204 DRTDIHTFHR 214 FYQYLALSKQ224 VFREAAQNPE234 EVAEVFLTAL244 RAPKPTLRYF254 TTERFLPLLR 264 MRLDDPSGSN274 YVTAMHREVF284 G
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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 .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:142 or .A:143 or .A:144 or .A:149 or .A:152 or .A:155 or .A:185 or .A:186 or .A:187 or .A:192 or .A:193 or .A:218 or .A:221 or .A:222 or .A:225 or .A:226 or .A:259 or .A:279 or .A:282 or .A:283; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER142
2.269
VAL143
3.558
GLY144
3.008
LEU149
3.282
ASN152
4.946
TYR155
2.735
CYS185
4.178
GLY186
3.756
PRO187
3.360
PHE192
3.207
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| PDB ID: 1FDW HUMAN 17-BETA-HYDROXYSTEROID-DEHYDROGENASE TYPE 1 MUTANT H221Q COMPLEXED WITH ESTRADIOL | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [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 AGSPEEVLDR206 TDIHTFHRFY 216 QYLAQSKQVF226 REAAQNPEEV236 AEVFLTALRA246 PKPTLRYFTT256 ERFLPLLRMR 266 LDDPSGSNYV276 TAMHREVFG
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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 .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:142 or .A:143 or .A:144 or .A:147 or .A:149 or .A:155 or .A:186 or .A:187 or .A:218 or .A:221 or .A:222 or .A:225 or .A:226 or .A:259 or .A:262 or .A:279 or .A:282 or .A:283; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 1A27 HUMAN 17-BETA-HYDROXYSTEROID-DEHYDROGENASE TYPE 1 C-TERMINAL DELETION MUTANT COMPLEXED WITH ESTRADIOL AND NADP+ | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [4] |
| 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 REVFG
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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 .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:142 or .A:143 or .A:144 or .A:147 or .A:149 or .A:152 or .A:155 or .A:185 or .A:186 or .A:187 or .A:192 or .A:193 or .A:218 or .A:221 or .A:222 or .A:225 or .A:259 or .A:262 or .A:279 or .A:282; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER142
3.073
VAL143
3.227
GLY144
3.469
MET147
3.456
LEU149
3.191
ASN152
3.869
TYR155
2.362
CYS185
4.619
GLY186
3.915
PRO187
3.887
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The structure of a complex of human 17beta-hydroxysteroid dehydrogenase with estradiol and NADP+ identifies two principal targets for the design of inhibitors. Structure. 1996 Aug 15;4(8):905-15. | ||||
| REF 2 | Crystal structure of human estrogenic 17 beta-hydroxysteroid dehydrogenase complexed with 17 beta-estradiol. Nat Struct Biol. 1996 Aug;3(8):665-8. | ||||
| REF 3 | Unusual charge stabilization of NADP+ in 17beta-hydroxysteroid dehydrogenase. J Biol Chem. 1998 Apr 3;273(14):8145-52. | ||||
| REF 4 | Human Type I 17Beta-Hydroxysteroid Dehydrogenase: Site Directed Mutagenesis and X-Ray Crystallography Structure-Function Analysis | ||||
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