7DAZ

Crystal structure of Drosophila melanogaster Noppera-bo, glutathione S-transferase epsilon 14 (DmGSTE14), in TDP015- and GSH-bound form

PDB DOI: https://doi.org/10.2210/pdb7DAZ/pdb

Classification: TRANSFERASE
Organism(s): Drosophila melanogaster
Expression System: Escherichia coli BL21(DE3)
Mutation(s): Yes

Deposited: 2020-10-18 Released: 2021-02-10
Deposition Author(s): Koiwai, K., Inaba, K., Yumoto, F., Senda, T., Niwa, R.
Funding Organization(s): Japan Agency for Medical Research and Development (AMED), Japan Society for the Promotion of Science (JSPS)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.64 Å
R-Value Free: 0.222
R-Value Work: 0.192
R-Value Observed: 0.193

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Non-steroidal inhibitors of Drosophila melanogaster steroidogenic glutathione S -transferase Noppera-bo

Koiwai, K., Morohashi, K., Inaba, K., Ebihara, K., Kojima, H., Okabe, T., Yoshino, R., Hirokawa, T., Nampo, T., Fujikawa, Y., Inoue, H., Yumoto, F., Senda, T., Niwa, R.

(2021) J Pestic Sci 46: 75-87

DOI: https://doi.org/10.1584/jpestics.D20-072

Macromolecule Content

Total Structure Weight: 56.63 kDa
Atom Count: 4,076
Modelled Residue Count: 441
Deposited Residue Count: 478
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Glutathione S-transferase E14	A, B	239	Drosophila melanogaster	Mutation(s): 1 Gene Names: GstE14, GSTD14-14, nobo, CG4688 EC: 2.5.1.18
UniProt
Find proteins for Q7JYX0 (Drosophila melanogaster) Explore Q7JYX0 Go to UniProtKB: Q7JYX0
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q7JYX0
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
GSH (Subject of Investigation/LOI) Query on GSH Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain F [auth B] MOL2 format, chain C [auth A] MOL2 format, chain F [auth B] mmCIF format, chain C [auth A] mmCIF format, chain F [auth B]	C [auth A], F [auth B]	GLUTATHIONE C₁₀ H₁₇ N₃ O₆ S RWSXRVCMGQZWBV-WDSKDSINSA-N		Interactions Focus chain C [auth A] Focus chain F [auth B] Interactions & Density Focus chain C [auth A] Focus chain F [auth B]
H29 (Subject of Investigation/LOI) Query on H29 Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain E [auth A] SDF format, chain G [auth B] SDF format, chain H [auth B] MOL2 format, chain D [auth A] MOL2 format, chain E [auth A] MOL2 format, chain G [auth B] MOL2 format, chain H [auth B] mmCIF format, chain D [auth A] mmCIF format, chain E [auth A] mmCIF format, chain G [auth B] mmCIF format, chain H [auth B]	D [auth A], E [auth A], G [auth B], H [auth B]	6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyridin-3-amine C₁₂ H₁₃ N₃ S VEJCYGREDNZFMG-UHFFFAOYSA-N		Interactions Focus chain D [auth A] Focus chain E [auth A] Focus chain G [auth B] Focus chain H [auth B] Interactions & Density Focus chain D [auth A] Focus chain E [auth A] Focus chain G [auth B] Focus chain H [auth B]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.64 Å
R-Value Free: 0.222
R-Value Work: 0.192
R-Value Observed: 0.193
Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 58.333	α = 90
b = 75.959	β = 90
c = 111.147	γ = 90

Software Package:

Software Name	Purpose
PHENIX	refinement
XDS	data reduction
Aimless	data scaling
MOLREP	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History & Funding Information

Deposition Data

Released Date: 2021-02-10

Deposition Author(s):

Funding Organization	Location	Grant Number
Japan Agency for Medical Research and Development (AMED)	Japan	18am0101113j0002
Japan Society for the Promotion of Science (JSPS)	Japan	15K14719
Japan Society for the Promotion of Science (JSPS)	Japan	18K19163

Revision History (Full details and data files)

Version 1.0: 2021-02-10
Type: Initial release
Version 1.1: 2021-03-31
Changes: Database references
Version 1.2: 2023-11-29
Changes: Data collection, Database references, Refinement description

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7DAZ

Crystal structure of Drosophila melanogaster Noppera-bo, glutathione S-transferase epsilon 14 (DmGSTE14), in TDP015- and GSH-bound form

Non-steroidal inhibitors of Drosophila melanogaster steroidogenic glutathione S -transferase Noppera-bo

Entity ID: 1

UniProt

Entity Groups

Sequence Annotations

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Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)