Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Estrone | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 COMPLEXED WITH ESTRONE AND NADP+ | PDB:6MNE | ||||
| Method | X-ray diffraction | Resolution | 1.86 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 AMHREVFG
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| Ligand Name: Testosterone | Ligand Info | |||||
| Structure Description | Crystal structure of 17beta-Hydroxysteroid Dehydrogenase Type 1 complexed with Testosterone | PDB:1JTV | ||||
| Method | X-ray diffraction | Resolution | 1.54 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 AMHREVFG
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| Ligand Name: Dihydrotestosterone | Ligand Info | |||||
| Structure Description | Crystal structure of 17beta-HSD1 with DHT in normal and reverse orientation. | PDB:3DEY | ||||
| Method | X-ray diffraction | Resolution | 1.70 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 GSPEEVLDRT207 DIHTFHRFYQ 217 YLAHSKQVFR227 EAAQNPEEVA237 EVFLTALRAP247 KPTLRYFTTE257 RFLPLLRMRL 267 DDPSGSNYVT277 AMHREVF
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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 .DHT or .DHT2 or .DHT3 or :3DHT;style chemicals stick;color identity;select .X:143 or .X:149 or .X:152 or .X:186 or .X:187 or .X:188 or .X:218 or .X:221 or .X:222 or .X:225 or .X:226 or .X:262 or .X:279 or .X:282 or .X:283; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Estradiol | Ligand Info | |||||
| Structure Description | HUMAN 17-BETA-HYDROXYSTEROID-DEHYDROGENASE TYPE 1 COMPLEXED WITH 17-BETA-ESTRADIOL | PDB:1FDS | ||||
| Method | X-ray diffraction | Resolution | 1.70 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 VLGSPEEVLD205 RTDIHTFHRF 215 YQYLAHSKQV225 FREAAQNPEE235 VAEVFLTALR245 APKPTLRYFT255 TERFLPLLRM 265 RLDDPSGSNY275 VTAMHREVFG285 DV
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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:185 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: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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Prasterone | Ligand Info | |||||
| Structure Description | ESTROGENIC 17-BETA HYDROXYSTEROID DEHYDROGENASE COMPLEXED DEHYDROEPIANDROSTERONE | PDB:3DHE | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [5] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AND or .AND2 or .AND3 or :3AND;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: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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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SER142
3.327
VAL143
3.340
GLY144
4.890
MET147
4.699
LEU149
2.959
ASN152
4.987
TYR155
3.622
CYS185
4.609
GLY186
4.189
PRO187
4.148
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| Ligand Name: EM-1745 | Ligand Info | |||||
| Structure Description | TYPE 1 17-BETA HYDROXYSTEROID DEHYDROGENASE EM1745 COMPLEX | PDB:1I5R | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [6] |
| 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 .HYC or .HYC2 or .HYC3 or :3HYC;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:11 or .A:12 or .A:36 or .A:37 or .A:64 or .A:65 or .A:66 or .A:67 or .A:90 or .A:91 or .A:92 or .A:93 or .A:94 or .A:113 or .A:142 or .A:143 or .A:144 or .A:147 or .A:149 or .A:155 or .A:185 or .A:186 or .A:187 or .A:192 or .A:193 or .A:194 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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THR8
4.738
GLY9
3.161
CYS10
4.114
SER11
2.744
SER12
3.388
LEU36
4.566
ARG37
3.166
LEU64
3.152
ASP65
2.729
VAL66
2.920
ARG67
3.342
ASN90
3.490
ALA91
3.326
GLY92
2.846
LEU93
3.420
GLY94
3.205
VAL113
3.790
SER142
2.454
VAL143
3.769
GLY144
3.724
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| Ligand Name: 5alpha-Androstan-3,17-Dione | Ligand Info | |||||
| Structure Description | Crystal structure of human estrogenic 17beta-hydroxysteroid dehydrogenase complex with androstanedione and NADP | PDB:1QYW | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [7] |
| 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 SPEEVLDRTD208 IHTFHRFYQY 218 LAHSKQVFRE228 AAQNPEEVAE238 VFLTALRAPK248 PTLRYFTTER258 FLPLLRMRLD 268 DPSGSNYVTA278 MHREVF
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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 .5SD or .5SD2 or .5SD3 or :35SD;style chemicals stick;color identity;select .A:143 or .A:149 or .A:152 or .A:186 or .A:187 or .A:188 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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| Ligand Name: NADP+ | Ligand Info | |||||
| Structure Description | Crystal structure of human estrogenic 17beta-hydroxysteroid dehydrogenase complex with androstanedione and NADP | PDB:1QYW | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [7] |
| 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 SPEEVLDRTD208 IHTFHRFYQY 218 LAHSKQVFRE228 AAQNPEEVAE238 VFLTALRAPK248 PTLRYFTTER258 FLPLLRMRLD 268 DPSGSNYVTA278 MHREVF
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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 .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:36 or .A:37 or .A:38 or .A:41 or .A:64 or .A:65 or .A:66 or .A:67 or .A:90 or .A:91 or .A:92 or .A:93 or .A:113 or .A:190; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-ANDROSTENE-3-17-DIONE | Ligand Info | |||||
| Structure Description | Crystal structure of human estrogenic 17beta-hydroxysteroid dehydrogenase complex with androstenedione and NADP | PDB:1QYX | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [7] |
| 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 SPEEVLDRTD208 IHTFHRFYQY 218 LAHSKQVFRE228 AAQNPEEVAE238 VFLTALRAPK248 PTLRYFTTER258 FLPLLRMRLD 268 DPSGSNYVTA278 MHREVFG
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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 .ASD or .ASD2 or .ASD3 or :3ASD;style chemicals stick;color identity;select .A:143 or .A:149 or .A:152 or .A:186 or .A:187 or .A:188 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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| Ligand Name: HE2100 | Ligand Info | |||||
| Structure Description | 17beta-HSD1 in complex with A-diol | PDB:3KLP | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [8] |
| PDB Sequence |
ARTVVLITGC
10 SSGIGLHLAV20 RLASDPSQSF30 KVYATLRDLK40 TQGRLWEAAR50 ALACPPGSLE 60 TLQLDVRDSK70 SVAAARERVT80 EGRVDVLVCN90 AGLGLLGPLE100 ALGEDAVASV 110 LDVNVVGTVR120 MLQAFLPDMK130 RRGSGRVLVT140 GSVGGLMGLP150 FNDVYCASKF 160 ALEGLCESLA170 VLLLPFGVHL180 SLIECGPVHS199 PEEVLDRTDI209 HTFHRFYQYL 219 AHSKQVFREA229 AQNPEEVAEV239 FLTALRAPKP249 TLRYFTTERF259 LPLLRMRLDD 269 PSGSNYVTAM279 HREVFG
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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 .B81 or .B812 or .B813 or :3B81;style chemicals stick;color identity;select .X:142 or .X:143 or .X:149 or .X:150 or .X:152 or .X:155 or .X:186 or .X:187 or .X:218 or .X:221 or .X:222 or .X:225 or .X:226 or .X:259 or .X:262 or .X:279 or .X:282 or .X:283; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Equilin | Ligand Info | |||||
| Structure Description | TYPE 1 17-BETA HYDROXYSTEROID DEHYDROGENASE EQUILIN COMPLEXED WITH NADP+ | PDB:1EQU | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [9] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EQI or .EQI2 or .EQI3 or :3EQI;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:258 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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| Ligand Name: Nicotinamide-Adenine-Dinucleotide | Ligand Info | |||||
| Structure Description | HUMAN 17-BETA-HYDROXYSTEROID-DEHYDROGENASE TYPE 1 MUTANT H221L COMPLEXED WITH NAD+ | PDB:1FDV | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [10] |
| 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 LSKQVFREAA230 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 .NAD or .NAD2 or .NAD3 or :3NAD;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:37 or .A:64 or .A:65 or .A:66 or .A:67 or .A:90 or .A:91 or .A:92 or .A:93 or .A:113 or .A:140 or .A:141 or .A:142 or .A:155 or .A:159 or .A:185 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY9
3.359
CYS10
3.608
SER11
3.101
SER12
2.967
GLY13
3.558
ILE14
3.203
GLY15
4.612
ARG37
3.363
LEU64
3.540
ASP65
3.048
VAL66
3.261
ARG67
3.408
ASN90
3.004
ALA91
2.941
GLY92
3.175
LEU93
3.472
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| Ligand Name: N-butyl-11-[(7R,8R,9S,13S,14S,16R,17R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 COMPLEXED WITH EM139 | PDB:6DTP | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [11] |
| 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 QYLAHSKQVF226 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 .EM9 or .EM92 or .EM93 or :3EM9;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:218 or .A:221 or .A:222 or .A:225 or .A:226 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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| Ligand Name: 3-{[(9beta,14beta,16alpha,17alpha)-3,17-Dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human 17beta-HSD type 1 in ternary complex with 2-MeO-CC-156 and NADP+ | PDB:6CGC | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [12] |
| 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 AMHREVFG
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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 .F0A or .F0A2 or .F0A3 or :3F0A;style chemicals stick;color identity;select .A:94 or .A:95 or .A:96 or .A:142 or .A:143 or .A:144 or .A:149 or .A:151 or .A:152 or .A:155 or .A:185 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY94
3.039
LEU95
2.546
LEU96
4.041
SER142
2.727
VAL143
3.111
GLY144
3.789
LEU149
3.549
PHE151
4.725
ASN152
2.520
TYR155
3.431
CYS185
3.882
GLY186
4.064
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| Ligand Name: 16beta-[3-(Aminocarbonyl)benzyl]-3-(2-bromoethyl)estrane-1(10),2,4-triene-17beta-ol | Ligand Info | |||||
| Structure Description | Crystal structure of human 17beta-HSD type 1 in ternary complex with PBRM and NADP+ | PDB:6CGE | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [12] |
| 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 LGSPEEVLDR206 TDIHTFHRFY 216 QYLAHSKQVF226 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 .F0D or .F0D2 or .F0D3 or :3F0D;style chemicals stick;color identity;select .A:94 or .A:95 or .A:96 or .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:197 or .A:218 or .A:221 or .A:222 or .A:225 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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GLY94
3.365
LEU95
2.824
LEU96
3.860
SER142
3.221
VAL143
3.779
GLY144
3.580
MET147
4.899
LEU149
3.114
ASN152
2.611
TYR155
3.354
CYS185
3.479
GLY186
3.577
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| Ligand Name: 3-{[(9beta,14beta,16alpha,17alpha)-3,17-Dihydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide | Ligand Info | |||||
| Structure Description | Binary and ternary crystal structures of a novel inhibitor of 17 beta-HSD type 1: a lead compound for breast cancer therapy | PDB:3HB5 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E2B or .E2B2 or .E2B3 or :3E2B;style chemicals stick;color identity;select .X:94 or .X:95 or .X:96 or .X:142 or .X:143 or .X:144 or .X:149 or .X:152 or .X:155 or .X:185 or .X:186 or .X:187 or .X:192 or .X:193 or .X:196 or .X:218 or .X:221 or .X:222 or .X:225 or .X:226 or .X:259 or .X:262 or .X:279 or .X:282 or .X:283; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY94
3.211
LEU95
2.765
LEU96
4.129
SER142
2.723
VAL143
3.855
GLY144
3.557
LEU149
3.029
ASN152
2.654
TYR155
3.302
CYS185
3.853
GLY186
4.055
PRO187
4.025
PHE192
3.413
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structures of human 17beta-hydroxysteroid dehydrogenase type 1 complexed with estrone and NADP(+) reveal the mechanism of substrate inhibition. FEBS J. 2019 Jun;286(11):2155-2166. | ||||
| REF 2 | Pseudo-symmetry of C19 steroids, alternative binding orientations, and multispecificity in human estrogenic 17beta-hydroxysteroid dehydrogenase. FASEB J. 2003 Feb;17(2):274-6. | ||||
| REF 3 | 17beta-HSD1 stimulates breast cancer by DHT inactivation in addition to estradiol production. | ||||
| REF 4 | 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 5 | 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. | ||||
| REF 6 | A concerted, rational design of type 1 17beta-hydroxysteroid dehydrogenase inhibitors: estradiol-adenosine hybrids with high affinity. FASEB J. 2002 Nov;16(13):1829-31. | ||||
| REF 7 | Cofactor hydrogen bonding onto the protein main chain is conserved in the short chain dehydrogenase/reductase family and contributes to nicotinamide orientation. J Biol Chem. 2004 Apr 16;279(16):16778-85. | ||||
| REF 8 | Molecular basis of sex-steroids: their translational activity | ||||
| REF 9 | Structure of the ternary complex of human 17beta-hydroxysteroid dehydrogenase type 1 with 3-hydroxyestra-1,3,5,7-tetraen-17-one (equilin) and NADP+. Proc Natl Acad Sci U S A. 1999 Feb 2;96(3):840-5. | ||||
| REF 10 | Unusual charge stabilization of NADP+ in 17beta-hydroxysteroid dehydrogenase. J Biol Chem. 1998 Apr 3;273(14):8145-52. | ||||
| REF 11 | CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 COMPLEXED WITH Dual-Site Inhibitor EM-139. doi:10.4236/health.2018.108081. | ||||
| REF 12 | Combined Biophysical Chemistry Reveals a New Covalent Inhibitor with a Low-Reactivity Alkyl Halide. J Phys Chem Lett. 2018 Sep 20;9(18):5275-5280. | ||||
| REF 13 | Binary and ternary crystal structure analyses of a novel inhibitor with 17beta-HSD type 1: a lead compound for breast cancer therapy. Biochem J. 2009 Dec 10;424(3):357-66. | ||||
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