Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
DHB1_HUMAN
Ligand General Information  Top
Ligand Name NADP+ Ligand Info
Canonical SMILES C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N
InChI 1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey XJLXINKUBYWONI-NNYOXOHSSA-O
PubChem Compound ID 5886
Drug Binding Sites of Target  Top
PDB ID: 6MNE      CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 COMPLEXED WITH ESTRONE AND NADP+
Method X-ray diffraction Resolution 1.86 Å Mutation No [1]
PDB Sequence
ARTVVLITGC
10
SSGIGLHLAV
20
RLASDPSQSF
30
KVYATLRDLK
40
TQGRLWEAAR
50

ALACPPGSLE
60
TLQLDVRDSK
70
SVAAARERVT
80
EGRVDVLVCN
90
AGLGLLGPLE
100

ALGEDAVASV
110
LDVNVVGTVR
120
MLQAFLPDMK
130
RRGSGRVLVT
140
GSVGGLMGLP
150

FNDVYCASKF
160
ALEGLCESLA
170
VLLLPFGVHL
180
SLIECGPVHT
190
GSPEEVLDRT
207

DIHTFHRFYQ
217
YLAHSKQVFR
227
EAAQNPEEVA
237
EVFLTALRAP
247
KPTLRYFTTE
257

RFLPLLRMRL
267
DDPSGSNYVT
277
AMHREVFG
Residue
Distance (Å)
GLY9
3.224
CYS10
3.765
SER11
2.721
SER12
2.667
GLY13
3.497
ILE14
2.781
GLY15
4.328
LEU36
4.788
ARG37
3.500
ASP38
4.901
THR41
4.416
Residue
Distance (Å)
LEU64
3.333
ASP65
3.020
VAL66
3.097
ARG67
3.624
ASN90
4.640
ALA91
3.349
GLY92
3.365
LEU93
3.865
VAL113
3.787
VAL188
4.779
THR190
2.390
PDB ID: 6CGC      Crystal structure of human 17beta-HSD type 1 in ternary complex with 2-MeO-CC-156 and NADP+
Method X-ray diffraction Resolution 2.10 Å Mutation No [2]
PDB Sequence
ARTVVLITGC
10
SSGIGLHLAV
20
RLASDPSQSF
30
KVYATLRDLK
40
TQGRLWEAAR
50

ALACPPGSLE
60
TLQLDVRDSK
70
SVAAARERVT
80
EGRVDVLVCN
90
AGLGLLGPLE
100

ALGEDAVASV
110
LDVNVVGTVR
120
MLQAFLPDMK
130
RRGSGRVLVT
140
GSVGGLMGLP
150

FNDVYCASKF
160
ALEGLCESLA
170
VLLLPFGVHL
180
SLIECGPVHT
190
GSPEEVLDRT
207

DIHTFHRFYQ
217
YLAHSKQVFR
227
EAAQNPEEVA
237
EVFLTALRAP
247
KPTLRYFTTE
257

RFLPLLRMRL
267
DDPSGSNYVT
277
AMHREVFG
Residue
Distance (Å)
GLY9
3.192
CYS10
3.811
SER11
3.059
SER12
2.715
GLY13
3.971
ILE14
4.743
LEU36
4.880
ARG37
3.523
ASP38
4.481
THR41
4.223
Residue
Distance (Å)
LEU64
3.388
ASP65
2.874
VAL66
3.118
ARG67
3.638
ASN90
4.558
ALA91
3.499
GLY92
3.233
LEU93
3.921
VAL113
3.786
THR190
4.360
PDB ID: 6CGE      Crystal structure of human 17beta-HSD type 1 in ternary complex with PBRM and NADP+
Method X-ray diffraction Resolution 2.20 Å Mutation No [2]
PDB Sequence
ARTVVLITGC
10
SSGIGLHLAV
20
RLASDPSQSF
30
KVYATLRDLK
40
TQGRLWEAAR
50

ALACPPGSLE
60
TLQLDVRDSK
70
SVAAARERVT
80
EGRVDVLVCN
90
AGLGLLGPLE
100

ALGEDAVASV
110
LDVNVVGTVR
120
MLQAFLPDMK
130
RRGSGRVLVT
140
GSVGGLMGLP
150

FNDVYCASKF
160
ALEGLCESLA
170
VLLLPFGVHL
180
SLIECGPVHT
190
LGSPEEVLDR
206

TDIHTFHRFY
216
QYLAHSKQVF
226
REAAQNPEEV
236
AEVFLTALRA
246
PKPTLRYFTT
256

ERFLPLLRMR
266
LDDPSGSNYV
276
TAMHREVFG
Residue
Distance (Å)
GLY9
3.256
CYS10
3.713
SER11
2.676
SER12
3.144
GLY13
3.356
ILE14
2.484
GLY15
4.290
LEU36
4.816
ARG37
3.169
ASP38
4.909
THR41
4.224
Residue
Distance (Å)
LEU64
3.261
ASP65
2.864
VAL66
3.124
ARG67
3.736
ASN90
3.446
ALA91
3.464
GLY92
3.385
LEU93
3.823
VAL113
3.830
THR140
4.504
THR190
3.619
PDB ID: 1QYW      Crystal structure of human estrogenic 17beta-hydroxysteroid dehydrogenase complex with androstanedione and NADP
Method X-ray diffraction Resolution 1.63 Å Mutation No [3]
PDB Sequence
ARTVVLITGC
10
SSGIGLHLAV
20
RLASDPSQSF
30
KVYATLRDLK
40
TQGRLWEAAR
50

ALACPPGSLE
60
TLQLDVRDSK
70
SVAAARERVT
80
EGRVDVLVCN
90
AGLGLLGPLE
100

ALGEDAVASV
110
LDVNVVGTVR
120
MLQAFLPDMK
130
RRGSGRVLVT
140
GSVGGLMGLP
150

FNDVYCASKF
160
ALEGLCESLA
170
VLLLPFGVHL
180
SLIECGPVHT
190
SPEEVLDRTD
208

IHTFHRFYQY
218
LAHSKQVFRE
228
AAQNPEEVAE
238
VFLTALRAPK
248
PTLRYFTTER
258

FLPLLRMRLD
268
DPSGSNYVTA
278
MHREVF
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
Residue
Distance (Å)
GLY9
3.157
CYS10
3.807
SER11
2.801
SER12
2.538
GLY13
4.256
ILE14
4.726
LEU36
4.831
ARG37
3.597
ASP38
4.732
THR41
4.338
Residue
Distance (Å)
LEU64
3.405
ASP65
3.298
VAL66
3.255
ARG67
3.599
ASN90
4.454
ALA91
3.376
GLY92
3.057
LEU93
3.657
VAL113
3.640
THR190
4.419
PDB ID: 1QYV      Crystal structure of human estrogenic 17beta-hydroxysteroid dehydrogenase complex with NADP
Method X-ray diffraction Resolution 1.81 Å Mutation No [3]
PDB Sequence
ARTVVLITGC
10
SSGIGLHLAV
20
RLASDPSQSF
30
KVYATLRDLK
40
TQGRLWEAAR
50

ALACPPGSLE
60
TLQLDVRDSK
70
SVAAARERVT
80
EGRVDVLVCN
90
AGLGLLGPLE
100

ALGEDAVASV
110
LDVNVVGTVR
120
MLQAFLPDMK
130
RRGSGRVLVT
140
GSVGGLMGLP
150

FNDVYCASKF
160
ALEGLCESLA
170
VLLLPFGVHL
180
SLIECGPVHT
190
SPEEVLDRTD
208

IHTFHRFYQY
218
LAHSKQVFRE
228
AAQNPEEVAE
238
VFLTALRAPK
248
PTLRYFTTER
258

FLPLLRMRLD
268
DPSGSNYVTA
278
MHREVF
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:8 or .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:15 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:140 or .A:141 or .A:142 or .A:143 or .A:155 or .A:159 or .A:185 or .A:186 or .A:187 or .A:188 or .A:190 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
THR8
4.979
GLY9
3.242
CYS10
4.026
SER11
2.632
SER12
2.745
GLY13
3.363
ILE14
2.405
GLY15
4.002
LEU36
4.716
ARG37
2.451
ASP38
4.837
THR41
4.219
LEU64
3.421
ASP65
3.064
VAL66
3.228
ARG67
3.646
ASN90
2.849
Residue
Distance (Å)
ALA91
3.407
GLY92
3.168
LEU93
3.826
VAL113
3.673
THR140
3.144
GLY141
2.962
SER142
3.554
VAL143
4.827
TYR155
3.454
LYS159
3.277
CYS185
3.353
GLY186
3.031
PRO187
3.518
VAL188
3.138
THR190
3.648
PHE226
4.705
PDB ID: 1QYX      Crystal structure of human estrogenic 17beta-hydroxysteroid dehydrogenase complex with androstenedione and NADP
Method X-ray diffraction Resolution 1.89 Å Mutation No [3]
PDB Sequence
ARTVVLITGC
10
SSGIGLHLAV
20
RLASDPSQSF
30
KVYATLRDLK
40
TQGRLWEAAR
50

ALACPPGSLE
60
TLQLDVRDSK
70
SVAAARERVT
80
EGRVDVLVCN
90
AGLGLLGPLE
100

ALGEDAVASV
110
LDVNVVGTVR
120
MLQAFLPDMK
130
RRGSGRVLVT
140
GSVGGLMGLP
150

FNDVYCASKF
160
ALEGLCESLA
170
VLLLPFGVHL
180
SLIECGPVHT
190
SPEEVLDRTD
208

IHTFHRFYQY
218
LAHSKQVFRE
228
AAQNPEEVAE
238
VFLTALRAPK
248
PTLRYFTTER
258

FLPLLRMRLD
268
DPSGSNYVTA
278
MHREVFG
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: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
Residue
Distance (Å)
GLY9
3.051
CYS10
3.836
SER11
2.810
SER12
2.834
GLY13
3.578
ILE14
4.883
LEU36
4.716
ARG37
3.580
THR41
4.152
LEU64
3.463
Residue
Distance (Å)
ASP65
3.235
VAL66
3.235
ARG67
3.699
ASN90
4.413
ALA91
3.433
GLY92
2.973
LEU93
3.894
VAL113
3.695
THR190
4.542
PDB ID: 3HB5      Binary and ternary crystal structures of a novel inhibitor of 17 beta-HSD type 1: a lead compound for breast cancer therapy
Method X-ray diffraction Resolution 2.00 Å Mutation No [4]
PDB Sequence
ARTVVLITGC
10
SSGIGLHLAV
20
RLASDPSQSF
30
KVYATLRDLK
40
TQGRLWEAAR
50

ALACPPGSLE
60
TLQLDVRDSK
70
SVAAARERVT
80
EGRVDVLVCN
90
AGLGLLGPLE
100

ALGEDAVASV
110
LDVNVVGTVR
120
MLQAFLPDMK
130
RRGSGRVLVT
140
GSVGGLMGLP
150

FNDVYCASKF
160
ALEGLCESLA
170
VLLLPFGVHL
180
SLIECGPVHT
190
AFMEKVLGSP
200

EEVLDRTDIH
210
TFHRFYQYLA
220
HSKQVFREAA
230
QNPEEVAEVF
240
LTALRAPKPT
250

LRYFTTERFL
260
PLLRMRLDDP
270
SGSNYVTAMH
280
REVF
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 .X:8 or .X:9 or .X:10 or .X:11 or .X:12 or .X:13 or .X:14 or .X:15 or .X:16 or .X:35 or .X:36 or .X:37 or .X:38 or .X:41 or .X:64 or .X:65 or .X:66 or .X:67 or .X:90 or .X:91 or .X:92 or .X:93 or .X:113 or .X:140 or .X:141 or .X:142 or .X:155 or .X:159 or .X:185 or .X:186 or .X:187 or .X:188 or .X:189 or .X:190 or .X:192 or .X:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
THR8
4.827
GLY9
2.514
CYS10
2.841
SER11
2.816
SER12
2.822
GLY13
3.734
ILE14
2.985
GLY15
2.676
LEU16
4.114
THR35
3.376
LEU36
3.058
ARG37
2.635
ASP38
3.779
THR41
3.892
LEU64
3.278
ASP65
2.962
VAL66
3.072
ARG67
3.583
Residue
Distance (Å)
ASN90
2.544
ALA91
2.962
GLY92
2.962
LEU93
3.734
VAL113
4.103
THR140
2.660
GLY141
3.468
SER142
4.046
TYR155
3.317
LYS159
2.856
CYS185
2.940
GLY186
2.998
PRO187
4.145
VAL188
2.944
HIS189
4.954
THR190
3.248
PHE192
3.316
PHE226
4.025
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 [5]
PDB Sequence
ARTVVLITGC
10
SSGIGLHLAV
20
RLASDPSQSF
30
KVYATLRDLK
40
TQGRLWEAAR
50

ALACPPGSLE
60
TLQLDVRDSK
70
SVAAARERVT
80
EGRVDVLVCN
90
AGLGLLGPLE
100

ALGEDAVASV
110
LDVNVVGTVR
120
MLQAFLPDMK
130
RRGSGRVLVT
140
GSVGGLMGLP
150

FNDVYCASKF
160
ALEGLCESLA
170
VLLLPFGVHL
180
SLIECGPVHT
190
AFMEKVLGSP
200

EEVLDRTDIH
210
TFHRFYQYLA
220
HSKQVFREAA
230
QNPEEVAEVF
240
LTALRAPKPT
250

LRYFTTERFL
260
PLLRMRLDDP
270
SGSNYVTAMH
280
REVFG
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:8 or .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:16 or .A:35 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: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:190 or .A:191 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
THR8
4.691
GLY9
2.457
CYS10
2.817
SER11
2.558
SER12
2.389
GLY13
3.321
ILE14
2.968
GLY15
2.687
LEU16
3.968
THR35
3.339
LEU36
2.933
ARG37
0.693
ASP38
3.825
THR41
3.893
LEU64
3.544
ASP65
2.906
VAL66
3.073
ARG67
3.585
Residue
Distance (Å)
ASN90
2.513
ALA91
3.224
GLY92
3.145
LEU93
3.713
VAL113
4.002
THR140
2.739
GLY141
3.466
SER142
3.985
TYR155
3.422
LYS159
2.500
CYS185
3.279
GLY186
3.023
PRO187
4.045
VAL188
3.097
THR190
4.595
ALA191
4.876
PHE226
3.905
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 [6]
PDB Sequence
ARTVVLITGC
10
SSGIGLHLAV
20
RLASDPSQSF
30
KVYATLRDLK
40
TQGRLWEAAR
50

ALACPPGSLE
60
TLQLDVRDSK
70
SVAAARERVT
80
EGRVDVLVCN
90
AGLGLLGPLE
100

ALGEDAVASV
110
LDVNVVGTVR
120
MLQAFLPDMK
130
RRGSGRVLVT
140
GSVGGLMGLP
150

FNDVYCASKF
160
ALEGLCESLA
170
VLLLPFGVHL
180
SLIECGPVHT
190
AFMEKVLGVL
204

DRTDIHTFHR
214
FYQYLALSKQ
224
VFREAAQNPE
234
EVAEVFLTAL
244
RAPKPTLRYF
254

TTERFLPLLR
264
MRLDDPSGSN
274
YVTAMHREVF
284
G
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:15 or .A:37 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:140 or .A:141 or .A:142 or .A:143 or .A:155 or .A:159 or .A:185 or .A:186 or .A:187 or .A:188 or .A:190 or .A:191 or .A:192 or .A:195 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY9
3.331
CYS10
4.109
SER11
2.715
SER12
2.700
GLY13
3.355
ILE14
3.009
GLY15
4.395
ARG37
2.461
THR41
4.882
LEU64
3.280
ASP65
3.026
VAL66
2.937
ARG67
3.224
ASN90
3.076
ALA91
3.318
GLY92
3.444
LEU93
4.292
Residue
Distance (Å)
VAL113
3.476
THR140
3.053
GLY141
3.240
SER142
3.398
VAL143
4.844
TYR155
3.174
LYS159
3.291
CYS185
3.207
GLY186
3.533
PRO187
3.681
VAL188
2.906
THR190
2.564
ALA191
3.420
PHE192
3.172
LYS195
3.271
PHE226
3.395
PDB ID: 1EQU      TYPE 1 17-BETA HYDROXYSTEROID DEHYDROGENASE EQUILIN COMPLEXED WITH NADP+
Method X-ray diffraction Resolution 3.00 Å Mutation No [7]
PDB Sequence
ARTVVLITGC
10
SSGIGLHLAV
20
RLASDPSQSF
30
KVYATLRDLK
40
TQGRLWEAAR
50

ALACPPGSLE
60
TLQLDVRDSK
70
SVAAARERVT
80
EGRVDVLVCN
90
AGLGLLGPLE
100

ALGEDAVASV
110
LDVNVVGTVR
120
MLQAFLPDMK
130
RRGSGRVLVT
140
GSVGGLMGLP
150

FNDVYCASKF
160
ALEGLCESLA
170
VLLLPFGVHL
180
SLIECGPVHT
190
AFMEKVLGSP
200

EEVLDRTDIH
210
TFHRFYQYLA
220
HSKQVFREAA
230
QNPEEVAEVF
240
LTALRAPKPT
250

LRYFTTERFL
260
PLLRMRLDDP
270
SGSNYVTAMH
280
REVF
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:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:36 or .A:37 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: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:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY9
3.829
SER11
2.635
SER12
2.305
GLY13
3.546
ILE14
2.760
GLY15
4.479
LEU36
4.957
ARG37
3.096
THR41
4.517
LEU64
3.502
ASP65
3.032
VAL66
3.326
ARG67
4.185
ASN90
2.943
ALA91
3.320
Residue
Distance (Å)
GLY92
2.629
LEU93
3.197
VAL113
3.784
THR140
2.866
GLY141
2.736
SER142
3.273
TYR155
3.202
LYS159
3.856
CYS185
4.051
GLY186
4.076
PRO187
4.976
VAL188
2.708
THR190
2.021
ALA191
2.606
PHE192
2.559
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 [8]
PDB Sequence
ARTVVLITGC
10
SSGIGLHLAV
20
RLASDPSQSF
30
KVYATLRDLK
40
TQGRLWEAAR
50

ALACPPGSLE
60
TLQLDVRDSK
70
SVAAARERVT
80
EGRVDVLVCN
90
AGLGLLGPLE
100

ALGEDAVASV
110
LDVNVVGTVR
120
MLQAFLPDMK
130
RRGSGRVLVT
140
GSVGGLMGLP
150

FNDVYCASKF
160
ALEGLCESLA
170
VLLLPFGVHL
180
SLIECGPVHT
190
AFMEKVLGSP
200

EEVLDRTDIH
210
TFHRFYQYLA
220
HSKQVFREAA
230
QNPEEVAEVF
240
LTALRAPKPT
250

LRYFTTERFL
260
PLLRMRLDDP
270
SGSNYVTAMH
280
REVFG
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:15 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: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:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY9
3.329
CYS10
3.851
SER11
2.879
SER12
2.714
GLY13
3.338
ILE14
3.143
GLY15
4.822
LEU36
4.788
ARG37
2.876
ASP38
4.684
THR41
4.678
LEU64
3.281
ASP65
3.050
VAL66
3.105
ARG67
3.168
ASN90
2.730
ALA91
3.373
GLY92
3.326
Residue
Distance (Å)
LEU93
3.771
VAL113
3.995
THR140
3.238
GLY141
3.430
SER142
3.399
TYR155
3.626
LYS159
3.155
CYS185
3.532
GLY186
3.008
PRO187
3.475
VAL188
2.870
THR190
2.733
ALA191
4.167
PHE192
3.050
MET193
4.322
LYS195
3.628
PHE226
4.453
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 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 3 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 4 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.
REF 5 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 6 Unusual charge stabilization of NADP+ in 17beta-hydroxysteroid dehydrogenase. J Biol Chem. 1998 Apr 3;273(14):8145-52.
REF 7 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 8 Human Type I 17Beta-Hydroxysteroid Dehydrogenase: Site Directed Mutagenesis and X-Ray Crystallography Structure-Function Analysis

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