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 3-{[(9beta,14beta,16alpha,17alpha)-3,17-Dihydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide Ligand Info
Canonical SMILES CC12CCC3C(C1CC(C2O)CC4=CC(=CC=C4)C(=O)N)CCC5=C3C=CC(=C5)O
InChI 1S/C26H31NO3/c1-26-10-9-21-20-8-6-19(28)13-16(20)5-7-22(21)23(26)14-18(24(26)29)12-15-3-2-4-17(11-15)25(27)30/h2-4,6,8,11,13,18,21-24,28-29H,5,7,9-10,12,14H2,1H3,(H2,27,30)/t18-,21+,22+,23-,24-,26-/m0/s1
InChIKey RSVOVHDOLNWYER-RYZVYYIHSA-N
PubChem Compound ID 44456599
Drug Binding Sites of Target  Top
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 [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
AFMEKVLGSP
200

EEVLDRTDIH
210
TFHRFYQYLA
220
HSKQVFREAA
230
QNPEEVAEVF
240
LTALRAPKPT
250

LRYFTTERFL
260
PLLRMRLDDP
270
SGSNYVTAMH
280
REVF
Residue
Distance (Å)
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
Residue
Distance (Å)
MET193
4.256
VAL196
3.538
TYR218
3.574
HIS221
2.838
SER222
4.261
VAL225
3.858
PHE226
4.068
PHE259
3.544
LEU262
4.398
MET279
3.646
GLU282
2.611
VAL283
4.049
PDB ID: 3HB4      17beta-hydroxysteroid dehydrogenase type1 complexed with E2B
Method X-ray diffraction Resolution 2.21 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
AFMEKVLGSP
200

EEVLDRTDIH
210
TFHRFYQYLA
220
HSKQVFREAA
230
QNPEEVAEVF
240
LTALRAPKPT
250

LRYFTTERFL
260
PLLRMRLDDP
270
SGSNYVTAMH
280
REVF
Residue
Distance (Å)
LEU93
4.902
GLY94
3.612
LEU95
4.415
LEU96
4.864
SER142
2.756
VAL143
3.935
GLY144
3.627
LEU149
3.351
ASN152
3.566
TYR155
3.562
CYS185
3.952
GLY186
4.121
PRO187
3.945
Residue
Distance (Å)
PHE192
3.320
MET193
4.304
VAL196
4.306
TYR218
3.448
HIS221
2.978
SER222
4.100
VAL225
3.875
PHE226
3.878
PHE259
3.451
LEU262
4.543
MET279
3.551
GLU282
3.834
VAL283
4.538
References  Top
REF 1 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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