7N2X

The crystal structure of an FMN-dependent NADH:quinone oxidoreductase, AzoR from Escherichia coli

PDB DOI: https://doi.org/10.2210/pdb7N2X/pdb

Classification: OXIDOREDUCTASE
Organism(s): Escherichia coli O157:H7
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2021-05-30 Released: 2022-08-31
Deposition Author(s): Arcinas, A.J., Fedorov, E., Kelly, L., Almo, S.C., Ghosh, A.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.70 Å
R-Value Free: 0.190
R-Value Work: 0.165
R-Value Observed: 0.167

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.1 of the entry. See complete history.

Literature

Uncovering a novel mechanism of enzyme activation in multimeric azoreductases

Hitchings, R., Ryan, A., Arcinas, A.J., Ghosh, A., Almo, S.C., Kelly, L.

To be published.

Macromolecule Content

Total Structure Weight: 25.12 kDa
Atom Count: 1,781
Modelled Residue Count: 201
Deposited Residue Count: 223
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
FMN-dependent NADH:quinone oxidoreductase	A	223	Escherichia coli O157:H7	Mutation(s): 0 Gene Names: azoR, Z2315, ECs2014 EC: 1.6.5 (PDB Primary Data), 1.7.1.17 (PDB Primary Data)
UniProt
Find proteins for P41407 (Escherichia coli (strain K12)) Explore P41407 Go to UniProtKB: P41407
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P41407
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 4 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
FMN Query on FMN Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A] mmCIF format, chain B [auth A]	B [auth A]	FLAVIN MONONUCLEOTIDE C₁₇ H₂₁ N₄ O₉ P FVTCRASFADXXNN-SCRDCRAPSA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]
P4G Query on P4G Download Ideal Coordinates CCD File SDF format, chain E [auth A] MOL2 format, chain E [auth A] mmCIF format, chain E [auth A]	E [auth A]	1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE C₈ H₁₈ O₃ RRQYJINTUHWNHW-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Interactions & Density Focus chain E [auth A]
DHA Query on DHA Download Ideal Coordinates CCD File SDF format, chain D [auth A] MOL2 format, chain D [auth A] mmCIF format, chain D [auth A]	D [auth A]	2-AMINO-ACRYLIC ACID C₃ H₅ N O₂ UQBOJOOOTLPNST-UHFFFAOYSA-N		Interactions Focus chain D [auth A] Interactions & Density Focus chain D [auth A]
EDO Query on EDO Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain F [auth A] SDF format, chain G [auth A] MOL2 format, chain C [auth A] MOL2 format, chain F [auth A] MOL2 format, chain G [auth A] mmCIF format, chain C [auth A] mmCIF format, chain F [auth A] mmCIF format, chain G [auth A]	C [auth A], F [auth A], G [auth A]	1,2-ETHANEDIOL C₂ H₆ O₂ LYCAIKOWRPUZTN-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Focus chain F [auth A] Focus chain G [auth A] Interactions & Density Focus chain C [auth A] Focus chain F [auth A] Focus chain G [auth A]