8PU5

Crystal structure of the Acyl-CoA dehydrogenase FadE1(PA0506) E441A from Pseudomonas aeruginosa complexed with C16CoA

PDB DOI: https://doi.org/10.2210/pdb8PU5/pdb

Classification: OXIDOREDUCTASE
Organism(s): Pseudomonas aeruginosa
Expression System: Escherichia coli
Mutation(s): Yes

Deposited: 2023-07-16 Released: 2025-02-12
Deposition Author(s): Wang, M., Brear, P., Welch, M.
Funding Organization(s): Cystic Fibrosis Trust

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.44 ?
R-Value Free:
0.214 (Depositor), 0.218 (DCC)
R-Value Work:
0.185 (Depositor), 0.194 (DCC)
R-Value Observed:
0.186 (Depositor)

Starting Models: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.0 of the entry. See complete history.

Literature

Characterization of two acyl-CoA dehydrogenases from P. aeruginosa

Wang, M., Brear, P., Welch, M.

To be published.

Macromolecule Content

Total Structure Weight: 67.22 kDa
Atom Count: 5,125
Modelled Residue Count: 599
Deposited Residue Count: 603
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Probable acyl-CoA dehydrogenase	A [auth B]	603	Pseudomonas aeruginosa	Mutation(s): 1 Gene Names: PA0506
UniProt
Find proteins for Q9I612 (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)) Explore Q9I612 Go to UniProtKB: Q9I612
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q9I612
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 5 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
PKZ (Subject of Investigation/LOI) Query on PKZ Download Ideal Coordinates CCD File SDF format, chain B MOL2 format, chain B mmCIF format, chain B	B	Palmitoyl-CoA C₃₇ H₆₆ N₇ O₁₇ P₃ S MNBKLUUYKPBKDU-BBECNAHFSA-N		Interactions Focus chain B Interactions & Density Focus chain B
PGE Query on PGE Download Ideal Coordinates CCD File SDF format, chain E [auth B] MOL2 format, chain E [auth B] mmCIF format, chain E [auth B]	E [auth B]	TRIETHYLENE GLYCOL C₆ H₁₄ O₄ ZIBGPFATKBEMQZ-UHFFFAOYSA-N		Interactions Focus chain E [auth B] Interactions & Density Focus chain E [auth B]
TRS Query on TRS Download Ideal Coordinates CCD File SDF format, chain J [auth B] MOL2 format, chain J [auth B] mmCIF format, chain J [auth B]	J [auth B]	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL C₄ H₁₂ N O₃ LENZDBCJOHFCAS-UHFFFAOYSA-O		Interactions Focus chain J [auth B] Interactions & Density Focus chain J [auth B]
EDO Query on EDO Download Ideal Coordinates CCD File SDF format, chain C [auth B] SDF format, chain D [auth B] SDF format, chain F [auth B] SDF format, chain G [auth B] MOL2 format, chain C [auth B] MOL2 format, chain D [auth B] MOL2 format, chain F [auth B] MOL2 format, chain G [auth B] mmCIF format, chain C [auth B] mmCIF format, chain D [auth B] mmCIF format, chain F [auth B] mmCIF format, chain G [auth B]	C [auth B], D [auth B], F [auth B], G [auth B]	1,2-ETHANEDIOL C₂ H₆ O₂ LYCAIKOWRPUZTN-UHFFFAOYSA-N		Interactions Focus chain C [auth B] Focus chain D [auth B] Focus chain F [auth B] Focus chain G [auth B] Interactions & Density Focus chain C [auth B] Focus chain D [auth B] Focus chain F [auth B] Focus chain G [auth B]
NO3 Query on NO3 Download Ideal Coordinates CCD File SDF format, chain H [auth B] SDF format, chain I [auth B] MOL2 format, chain H [auth B] MOL2 format, chain I [auth B] mmCIF format, chain H [auth B] mmCIF format, chain I [auth B]	H [auth B], I [auth B]	NITRATE ION N O₃ NHNBFGGVMKEFGY-UHFFFAOYSA-N		Interactions Focus chain H [auth B] Focus chain I [auth B] Interactions & Density Focus chain H [auth B] Focus chain I [auth B]