Structure of PDB 3hb5 Chain X Binding Site BS02

Receptor Information
>3hb5 Chain X (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARTVVLITGCSSGIGLHLAVRLASDPSQSFKVYATLRDLKTQGRLWEAAR
ALACPPGSLETLQLDVRDSKSVAAARERVTEGRVDVLVCNAGLGLLGPLE
ALGEDAVASVLDVNVVGTVRMLQAFLPDMKRRGSGRVLVTGSVGGLMGLP
FNDVYCASKFALEGLCESLAVLLLPFGVHLSLIECGPVHTAFMEKVLGSP
EEVLDRTDIHTFHRFYQYLAHSKQVFREAAQNPEEVAEVFLTALRAPKPT
LRYFTTERFLPLLRMRLDDPSGSNYVTAMHREVF
Ligand information
Ligand IDE2B
InChIInChI=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
InChIKeyRSVOVHDOLNWYER-RYZVYYIHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](Cc5cccc(c5)C(N)=O)[CH]2O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5cccc(c5)C(=O)N)O
ACDLabs 10.04O=C(N)c1cc(ccc1)CC5CC4C3C(c2ccc(O)cc2CC3)CCC4(C)C5O
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Cc5cccc(c5)C(=O)N)O
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](Cc5cccc(c5)C(N)=O)[C@@H]2O
FormulaC26 H31 N O3
Name3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
ChEMBLCHEMBL410242
DrugBank
ZINCZINC000029131909
PDB chain3hb5 Chain X Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hb5 Binary and ternary crystal structure analyses of a novel inhibitor with 17beta-HSD type 1: a lead compound for breast cancer therapy.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G94 L95 G144 L149 N152 Y155 F192 H221 V225 M279 E282
Binding residue
(residue number reindexed from 1)		G94 L95 G144 L149 N152 Y155 F192 H221 V225 M279 E282
Annotation score2
Binding affinityMOAD: Ki=0.9nM
BindingDB: IC50=27nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hb5, PDBe:3hb5, PDBj:3hb5
PDBsum3hb5
PubMed19929851
UniProtP14061|DHB1_HUMAN 17-beta-hydroxysteroid dehydrogenase type 1 (Gene Name=HSD17B1)

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