3DEY

Crystal structure of 17beta-HSD1 with DHT in normal and reverse orientation.

PDB DOI: https://doi.org/10.2210/pdb3DEY/pdb

Classification: OXIDOREDUCTASE
Organism(s): Homo sapiens
Mutation(s): No

Deposited: 2008-06-10 Released: 2009-09-29
Deposition Author(s): Mazumdar, M.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.70 ?
R-Value Free: 0.257
R-Value Work: 0.217
R-Value Observed: 0.219

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.2 of the entry. See complete history.

Literature

17beta-HSD1 stimulates breast cancer by DHT inactivation in addition to estradiol production.

Mazumdar, M., Aka, J., Poirier, D., Lin, S.-X.

To be published.

Macromolecule Content

Total Structure Weight: 35.27 kDa
Atom Count: 2,237
Modelled Residue Count: 277
Deposited Residue Count: 327
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Estradiol 17-beta-dehydrogenase 1	A [auth X]	327	Homo sapiens	Mutation(s): 0 EC: 1.1.1.62 (PDB Primary Data), 1.1.1.51 (UniProt)
UniProt & NIH Common Fund Data Resources
Find proteins for P14061 (Homo sapiens) Explore P14061 Go to UniProtKB: P14061
PHAROS: P14061 GTEx: ENSG00000108786
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P14061
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
DHT Query on DHT Download Ideal Coordinates CCD File SDF format, chain B [auth X] MOL2 format, chain B [auth X] mmCIF format, chain B [auth X]	B [auth X]	5-ALPHA-DIHYDROTESTOSTERONE C₁₉ H₃₀ O₂ NVKAWKQGWWIWPM-ABEVXSGRSA-N		Interactions Focus chain B [auth X] Interactions & Density Focus chain B [auth X]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain C [auth X] MOL2 format, chain C [auth X] mmCIF format, chain C [auth X]	C [auth X]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain C [auth X] Interactions & Density Focus chain C [auth X]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.70 ?
R-Value Free: 0.257
R-Value Work: 0.217
R-Value Observed: 0.219
Space Group: C 1 2 1

Unit Cell:

Length ( ? )	Angle ( ? )
a = 123.246	α = 90
b = 43.36	β = 100.18
c = 60.398	γ = 90

Software Package:

Software Name	Purpose
REFMAC	refinement
DENZO	data reduction
SCALA	data scaling

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2009-09-29

Deposition Author(s):

Mazumdar, M.

Revision History (Full details and data files)

Version 1.0: 2009-09-29
Type: Initial release
Version 1.1: 2011-07-13
Changes: Non-polymer description, Version format compliance
Version 1.2: 2024-02-21
Changes: Data collection, Database references, Derived calculations

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Help and Resources

3DEY

Crystal structure of 17beta-HSD1 with DHT in normal and reverse orientation.

17beta-HSD1 stimulates breast cancer by DHT inactivation in addition to estradiol production.

Entity ID: 1

UniProt & NIH Common Fund Data Resources

Entity Groups

Sequence Annotations

Expand

Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)