Structure of PDB 1fdw Chain A Binding Site BS01

Receptor Information
>1fdw Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARTVVLITGCSSGIGLHLAVRLASDPSQSFKVYATLRDLKTQGRLWEAAR
ALACPPGSLETLQLDVRDSKSVAAARERVTEGRVDVLVCNAGLGLLGPLE
ALGEDAVASVLDVNVVGTVRMLQAFLPDMKRRGSGRVLVTGSVGGLMGLP
FNDVYCASKFALEGLCESLAVLLLPFGVHLSLIECGPVHTAGSPEEVLDR
TDIHTFHRFYQYLAQSKQVFREAAQNPEEVAEVFLTALRAPKPTLRYFTT
ERFLPLLRMRLDDPSGSNYVTAMHREVFG
Ligand information
Ligand IDEST
InChIInChI=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
InChIKeyVOXZDWNPVJITMN-ZBRFXRBCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
CACTVS 3.341C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
ACDLabs 10.04Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C
FormulaC18 H24 O2
NameESTRADIOL
ChEMBLCHEMBL135
DrugBankDB00783
ZINCZINC000013520815
PDB chain1fdw Chain A Residue 350 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1fdw Unusual charge stabilization of NADP+ in 17beta-hydroxysteroid dehydrogenase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		V143 Q221 S222 F259
Binding residue
(residue number reindexed from 1)		V143 Q215 S216 F253
Annotation score5
Enzymatic activity
Enzyme Commision number 1.1.1.51: 3(or 17)beta-hydroxysteroid dehydrogenase.
1.1.1.62: 17beta-estradiol 17-dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004303 estradiol 17-beta-dehydrogenase [NAD(P)+] activity
GO:0005496 steroid binding
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0030283 testosterone dehydrogenase [NAD(P)+] activity
GO:0036094 small molecule binding
GO:0042803 protein homodimerization activity
GO:0047035 testosterone dehydrogenase (NAD+) activity
GO:0047045 testosterone 17-beta-dehydrogenase (NADP+) activity
GO:0050661 NADP binding
GO:0070401 NADP+ binding
GO:0072582 17-beta-hydroxysteroid dehydrogenase (NADP+) activity
GO:1903924 estradiol binding
Biological Process
GO:0006629 lipid metabolic process
GO:0006694 steroid biosynthetic process
GO:0006703 estrogen biosynthetic process
GO:0007040 lysosome organization
GO:0007519 skeletal muscle tissue development
GO:0008210 estrogen metabolic process
GO:0010467 gene expression
GO:0060348 bone development
GO:0060612 adipose tissue development
GO:0061370 testosterone biosynthetic process
GO:0071248 cellular response to metal ion
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1fdw, PDBe:1fdw, PDBj:1fdw
PDBsum1fdw
PubMed9525918
UniProtP14061|DHB1_HUMAN 17-beta-hydroxysteroid dehydrogenase type 1 (Gene Name=HSD17B1)

[Back to BioLiP]