6B4R

The crystal structure of the aldehyde dehydrogenase KauB from Pseudomonas aeruginosa

PDB DOI: https://doi.org/10.2210/pdb6B4R/pdb

Classification: OXIDOREDUCTASE
Organism(s): Pseudomonas aeruginosa PAO1
Expression System: Escherichia coli BL21
Mutation(s): No

Deposited: 2017-09-27 Released: 2018-10-03
Deposition Author(s): Gonzalez-Segura, L., Cardona-Cardona, Y., Carrillo-Campos, J., Munoz-Clares, R.A.
Funding Organization(s): PAPIIT

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.55 Å
R-Value Free: 0.234
R-Value Work: 0.178
R-Value Observed: 0.181

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Aldehyde specificity of the aldehyde dehydrogenase KauB from Pseudomonas aeruginosa: Critical amino acid residues revealed by its crystal structure

Cardona-Cardona, Y., Gonzalez-Segura, L., Carrillo-Campos, J., Regla, I., Lopez-Ortiz, M., Gutierrez, A., Munoz-Clares, R.A.

To be published.

Macromolecule Content

Total Structure Weight: 213.86 kDa
Atom Count: 15,533
Modelled Residue Count: 1,982
Deposited Residue Count: 1,988
Unique protein chains: 2

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
KauB	A, C	497	Pseudomonas aeruginosa PAO1	Mutation(s): 0 Gene Names: PA5312 EC: 1.2.1.54
UniProt
Find proteins for Q9HTP2 (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)) Explore Q9HTP2 Go to UniProtKB: Q9HTP2
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q9HTP2
Sequence Annotations Expand
Reference Sequence

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(by identity cutoff) | 3D Structure

Entity ID: 2
Molecule	Chains	Sequence Length	Organism	Details	Image
KauB	B, D	497	Pseudomonas aeruginosa PAO1	Mutation(s): 0 Gene Names: PA5312 EC: 1.2.1.54
UniProt
Find proteins for Q9HTP2 (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)) Explore Q9HTP2 Go to UniProtKB: Q9HTP2
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q9HTP2
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 4 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
TOE Query on TOE Download Ideal Coordinates CCD File SDF format, chain H [auth A] SDF format, chain L [auth B] SDF format, chain O [auth C] MOL2 format, chain H [auth A] MOL2 format, chain L [auth B] MOL2 format, chain O [auth C]	H [auth A], L [auth B], O [auth C]	2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL C₇ H₁₆ O₄ JLGLQAWTXXGVEM-UHFFFAOYSA-N		Interactions Focus chain H [auth A] Focus chain L [auth B] Focus chain O [auth C] Interactions & Density Focus chain H [auth A] Focus chain L [auth B] Focus chain O [auth C]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain K [auth B] MOL2 format, chain K [auth B]	K [auth B]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain K [auth B] Interactions & Density Focus chain K [auth B]
EDO Query on EDO Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain I [auth B] SDF format, chain M [auth C] SDF format, chain E [auth A] MOL2 format, chain F [auth A] MOL2 format, chain I [auth B] MOL2 format, chain M [auth C] MOL2 format, chain E [auth A]	E [auth A], F [auth A], I [auth B], M [auth C]	1,2-ETHANEDIOL C₂ H₆ O₂ LYCAIKOWRPUZTN-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Focus chain F [auth A] Focus chain I [auth B] Focus chain M [auth C] Interactions & Density Focus chain E [auth A] Focus chain F [auth A] Focus chain I [auth B] Focus chain M [auth C]
K Query on K Download Ideal Coordinates CCD File SDF format, chain G [auth A] SDF format, chain J [auth B] SDF format, chain N [auth C] SDF format, chain P [auth D] MOL2 format, chain G [auth A] MOL2 format, chain J [auth B] MOL2 format, chain N [auth C] MOL2 format, chain P [auth D]	G [auth A], J [auth B], N [auth C], P [auth D]	POTASSIUM ION K NPYPAHLBTDXSSS-UHFFFAOYSA-N		Interactions Focus chain G [auth A] Focus chain J [auth B] Focus chain N [auth C] Focus chain P [auth D] Interactions & Density Focus chain G [auth A] Focus chain J [auth B] Focus chain N [auth C] Focus chain P [auth D]

Modified Residues 1 Unique
ID	Chains	Type	Formula	2D Diagram	Parent
CSD Query on CSD	A, C	L-PEPTIDE LINKING	C₃ H₇ N O₄ S		CYS

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.55 Å
R-Value Free: 0.234
R-Value Work: 0.178
R-Value Observed: 0.181
Space Group: C 1 2 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 177.637	α = 90
b = 93.811	β = 92.28
c = 128.864	γ = 90

Software Package:

Software Name	Purpose
PHENIX	refinement
XDS	data reduction
SCALA	data scaling
PHASER	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History & Funding Information

Deposition Data

Released Date: 2018-10-03

Deposition Author(s):

Funding Organization	Location	Grant Number
PAPIIT	Mexico	IN-220317

Revision History (Full details and data files)

Version 1.0: 2018-10-03
Type: Initial release
Version 1.1: 2023-10-04
Changes: Data collection, Database references, Derived calculations, Refinement description

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Help and Resources

6B4R

The crystal structure of the aldehyde dehydrogenase KauB from Pseudomonas aeruginosa

Aldehyde specificity of the aldehyde dehydrogenase KauB from Pseudomonas aeruginosa: Critical amino acid residues revealed by its crystal structure

Entity ID: 1

UniProt

Entity Groups

Sequence Annotations

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Entity ID: 2