4CBB

APO FORM OF BETAINE ALDEHYDE DEHYDROGENASE FROM Pseudomonas aeruginosa

PDB DOI: https://doi.org/10.2210/pdb4CBB/pdb

Classification: OXIDOREDUCTASE
Organism(s): Pseudomonas aeruginosa
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2013-10-11 Released: 2014-10-29
Deposition Author(s): Gonzalez-Segura, L., Diaz-Sanchez, A.G., Munoz-Clares, R.A.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.80 Å
R-Value Free: 0.183
R-Value Work: 0.147
R-Value Observed: 0.149

Starting Model: experimental
View more details

wwPDB Validation 3D Report Full Report

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

Literature

The Structural Bases of the Dual Coenzyme Specificity of Betaine Aldehyde Dehydrogenase from Pseudomonas Aeruginosa

Diaz-Sanchez, A.G., Gonzalez-Segura, L., Rodriguez-Sotres, R., Mujica-Jimenez, C., Munoz-Clares, R.A.

To be published.

Macromolecule Content

Total Structure Weight: 433.73 kDa
Atom Count: 34,651
Modelled Residue Count: 3,912
Deposited Residue Count: 3,912
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
BETAINE ALDEHYDE DEHYDROGENASE	A, B, C, D, E A, B, C, D, E, F, G, H	489	Pseudomonas aeruginosa	Mutation(s): 0 EC: 1.2.1.8
UniProt
Find proteins for Q9HTJ1 (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)) Explore Q9HTJ1 Go to UniProtKB: Q9HTJ1
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q9HTJ1
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 5 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
PE4 Query on PE4 Download Ideal Coordinates CCD File SDF format, chain FA [auth C] SDF format, chain GB [auth F] SDF format, chain K [auth A] SDF format, chain PB [auth G] SDF format, chain QA [auth D] SDF format, chain T [auth B] SDF format, chain XB [auth H] SDF format, chain YA [auth E] MOL2 format, chain FA [auth C] MOL2 format, chain GB [auth F] MOL2 format, chain K [auth A] MOL2 format, chain PB [auth G] MOL2 format, chain QA [auth D] MOL2 format, chain T [auth B] MOL2 format, chain XB [auth H] MOL2 format, chain YA [auth E] mmCIF format, chain FA [auth C] mmCIF format, chain GB [auth F] mmCIF format, chain K [auth A] mmCIF format, chain PB [auth G] mmCIF format, chain QA [auth D] mmCIF format, chain T [auth B] mmCIF format, chain XB [auth H] mmCIF format, chain YA [auth E]	FA [auth C] GB [auth F] K [auth A] PB [auth G] QA [auth D] FA [auth C], GB [auth F], K [auth A], PB [auth G], QA [auth D], T [auth B], XB [auth H], YA [auth E]	2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL C₁₆ H₃₄ O₈ PJWQOENWHPEPKI-UHFFFAOYSA-N		Interactions Focus chain FA [auth C] Focus chain GB [auth F] Focus chain K [auth A] Focus chain PB [auth G] Focus chain QA [auth D] Focus chain T [auth B] Focus chain XB [auth H] Focus chain YA [auth E] Interactions & Density Focus chain FA [auth C] Focus chain GB [auth F] Focus chain K [auth A] Focus chain PB [auth G] Focus chain QA [auth D] Focus chain T [auth B] Focus chain XB [auth H] Focus chain YA [auth E]
DTT Query on DTT Download Ideal Coordinates CCD File SDF format, chain CA [auth C] SDF format, chain EB [auth F] SDF format, chain I [auth A] SDF format, chain MB [auth G] SDF format, chain NA [auth D] SDF format, chain R [auth B] SDF format, chain WA [auth E] SDF format, chain WB [auth H] MOL2 format, chain CA [auth C] MOL2 format, chain EB [auth F] MOL2 format, chain I [auth A] MOL2 format, chain MB [auth G] MOL2 format, chain NA [auth D] MOL2 format, chain R [auth B] MOL2 format, chain WA [auth E] MOL2 format, chain WB [auth H] mmCIF format, chain CA [auth C] mmCIF format, chain EB [auth F] mmCIF format, chain I [auth A] mmCIF format, chain MB [auth G] mmCIF format, chain NA [auth D] mmCIF format, chain R [auth B] mmCIF format, chain WA [auth E] mmCIF format, chain WB [auth H]	CA [auth C] EB [auth F] I [auth A] MB [auth G] NA [auth D] CA [auth C], EB [auth F], I [auth A], MB [auth G], NA [auth D], R [auth B], WA [auth E], WB [auth H]	2,3-DIHYDROXY-1,4-DITHIOBUTANE C₄ H₁₀ O₂ S₂ VHJLVAABSRFDPM-IMJSIDKUSA-N		Interactions Focus chain CA [auth C] Focus chain EB [auth F] Focus chain I [auth A] Focus chain MB [auth G] Focus chain NA [auth D] Focus chain R [auth B] Focus chain WA [auth E] Focus chain WB [auth H] Interactions & Density Focus chain CA [auth C] Focus chain EB [auth F] Focus chain I [auth A] Focus chain MB [auth G] Focus chain NA [auth D] Focus chain R [auth B] Focus chain WA [auth E] Focus chain WB [auth H]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain AB [auth E] SDF format, chain GA [auth C] SDF format, chain HA [auth C] SDF format, chain HB [auth F] SDF format, chain IA [auth C] SDF format, chain IB [auth F] SDF format, chain JA [auth C] SDF format, chain L [auth A] SDF format, chain M [auth A] SDF format, chain N [auth A] SDF format, chain QB [auth G] SDF format, chain RA [auth D] SDF format, chain RB [auth G] SDF format, chain SA [auth D] SDF format, chain SB [auth G] SDF format, chain V [auth B] SDF format, chain W [auth B] SDF format, chain X [auth B] SDF format, chain Y [auth B] SDF format, chain YB [auth H] SDF format, chain ZA [auth E] SDF format, chain U [auth B] MOL2 format, chain AB [auth E] MOL2 format, chain GA [auth C] MOL2 format, chain HA [auth C] MOL2 format, chain HB [auth F] MOL2 format, chain IA [auth C] MOL2 format, chain IB [auth F] MOL2 format, chain JA [auth C] MOL2 format, chain L [auth A] MOL2 format, chain M [auth A] MOL2 format, chain N [auth A] MOL2 format, chain QB [auth G] MOL2 format, chain RA [auth D] MOL2 format, chain RB [auth G] MOL2 format, chain SA [auth D] MOL2 format, chain SB [auth G] MOL2 format, chain V [auth B] MOL2 format, chain W [auth B] MOL2 format, chain X [auth B] MOL2 format, chain Y [auth B] MOL2 format, chain YB [auth H] MOL2 format, chain ZA [auth E] MOL2 format, chain U [auth B] mmCIF format, chain AB [auth E] mmCIF format, chain GA [auth C] mmCIF format, chain HA [auth C] mmCIF format, chain HB [auth F] mmCIF format, chain IA [auth C] mmCIF format, chain IB [auth F] mmCIF format, chain JA [auth C] mmCIF format, chain L [auth A] mmCIF format, chain M [auth A] mmCIF format, chain N [auth A] mmCIF format, chain QB [auth G] mmCIF format, chain RA [auth D] mmCIF format, chain RB [auth G] mmCIF format, chain SA [auth D] mmCIF format, chain SB [auth G] mmCIF format, chain V [auth B] mmCIF format, chain W [auth B] mmCIF format, chain X [auth B] mmCIF format, chain Y [auth B] mmCIF format, chain YB [auth H] mmCIF format, chain ZA [auth E] mmCIF format, chain U [auth B]	AB [auth E] GA [auth C] HA [auth C] HB [auth F] IA [auth C] AB [auth E], GA [auth C], HA [auth C], HB [auth F], IA [auth C], IB [auth F], JA [auth C], L [auth A], M [auth A], N [auth A], QB [auth G], RA [auth D], RB [auth G], SA [auth D], SB [auth G], U [auth B], V [auth B], W [auth B], X [auth B], Y [auth B], YB [auth H], ZA [auth E]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain AB [auth E] Focus chain GA [auth C] Focus chain HA [auth C] Focus chain HB [auth F] Focus chain IA [auth C] Focus chain IB [auth F] Focus chain JA [auth C] Focus chain L [auth A] Focus chain M [auth A] Focus chain N [auth A] Focus chain QB [auth G] Focus chain RA [auth D] Focus chain RB [auth G] Focus chain SA [auth D] Focus chain SB [auth G] Focus chain U [auth B] Focus chain V [auth B] Focus chain W [auth B] Focus chain X [auth B] Focus chain Y [auth B] Focus chain YB [auth H] Focus chain ZA [auth E] Interactions & Density Focus chain AB [auth E] Focus chain GA [auth C] Focus chain HA [auth C] Focus chain HB [auth F] Focus chain IA [auth C] Focus chain IB [auth F] Focus chain JA [auth C] Focus chain L [auth A] Focus chain M [auth A] Focus chain N [auth A] Focus chain QB [auth G] Focus chain RA [auth D] Focus chain RB [auth G] Focus chain SA [auth D] Focus chain SB [auth G] Focus chain U [auth B] Focus chain V [auth B] Focus chain W [auth B] Focus chain X [auth B] Focus chain Y [auth B] Focus chain YB [auth H] Focus chain ZA [auth E]
EDO Query on EDO Download Ideal Coordinates CCD File SDF format, chain DA [auth C] SDF format, chain EA [auth C] SDF format, chain FB [auth F] SDF format, chain J [auth A] SDF format, chain NB [auth G] SDF format, chain OA [auth D] SDF format, chain OB [auth G] SDF format, chain PA [auth D] SDF format, chain S [auth B] SDF format, chain XA [auth E] MOL2 format, chain DA [auth C] MOL2 format, chain EA [auth C] MOL2 format, chain FB [auth F] MOL2 format, chain J [auth A] MOL2 format, chain NB [auth G] MOL2 format, chain OA [auth D] MOL2 format, chain OB [auth G] MOL2 format, chain PA [auth D] MOL2 format, chain S [auth B] MOL2 format, chain XA [auth E] mmCIF format, chain DA [auth C] mmCIF format, chain EA [auth C] mmCIF format, chain FB [auth F] mmCIF format, chain J [auth A] mmCIF format, chain NB [auth G] mmCIF format, chain OA [auth D] mmCIF format, chain OB [auth G] mmCIF format, chain PA [auth D] mmCIF format, chain S [auth B] mmCIF format, chain XA [auth E]	DA [auth C] EA [auth C] FB [auth F] J [auth A] NB [auth G] DA [auth C], EA [auth C], FB [auth F], J [auth A], NB [auth G], OA [auth D], OB [auth G], PA [auth D], S [auth B], XA [auth E]	1,2-ETHANEDIOL C₂ H₆ O₂ LYCAIKOWRPUZTN-UHFFFAOYSA-N		Interactions Focus chain DA [auth C] Focus chain EA [auth C] Focus chain FB [auth F] Focus chain J [auth A] Focus chain NB [auth G] Focus chain OA [auth D] Focus chain OB [auth G] Focus chain PA [auth D] Focus chain S [auth B] Focus chain XA [auth E] Interactions & Density Focus chain DA [auth C] Focus chain EA [auth C] Focus chain FB [auth F] Focus chain J [auth A] Focus chain NB [auth G] Focus chain OA [auth D] Focus chain OB [auth G] Focus chain PA [auth D] Focus chain S [auth B] Focus chain XA [auth E]
K Query on K Download Ideal Coordinates CCD File SDF format, chain AA [auth B] SDF format, chain AC [auth H] SDF format, chain BA [auth B] SDF format, chain BB [auth E] SDF format, chain BC [auth H] SDF format, chain CB [auth E] SDF format, chain DB [auth E] SDF format, chain JB [auth F] SDF format, chain KA [auth C] SDF format, chain KB [auth F] SDF format, chain LA [auth C] SDF format, chain LB [auth F] SDF format, chain MA [auth C] SDF format, chain O [auth A] SDF format, chain P [auth A] SDF format, chain Q [auth A] SDF format, chain TA [auth D] SDF format, chain TB [auth G] SDF format, chain UA [auth D] SDF format, chain UB [auth G] SDF format, chain VA [auth D] SDF format, chain VB [auth G] SDF format, chain Z [auth B] SDF format, chain ZB [auth H] MOL2 format, chain AA [auth B] MOL2 format, chain AC [auth H] MOL2 format, chain BA [auth B] MOL2 format, chain BB [auth E] MOL2 format, chain BC [auth H] MOL2 format, chain CB [auth E] MOL2 format, chain DB [auth E] MOL2 format, chain JB [auth F] MOL2 format, chain KA [auth C] MOL2 format, chain KB [auth F] MOL2 format, chain LA [auth C] MOL2 format, chain LB [auth F] MOL2 format, chain MA [auth C] MOL2 format, chain O [auth A] MOL2 format, chain P [auth A] MOL2 format, chain Q [auth A] MOL2 format, chain TA [auth D] MOL2 format, chain TB [auth G] MOL2 format, chain UA [auth D] MOL2 format, chain UB [auth G] MOL2 format, chain VA [auth D] MOL2 format, chain VB [auth G] MOL2 format, chain Z [auth B] MOL2 format, chain ZB [auth H] mmCIF format, chain AA [auth B] mmCIF format, chain AC [auth H] mmCIF format, chain BA [auth B] mmCIF format, chain BB [auth E] mmCIF format, chain BC [auth H] mmCIF format, chain CB [auth E] mmCIF format, chain DB [auth E] mmCIF format, chain JB [auth F] mmCIF format, chain KA [auth C] mmCIF format, chain KB [auth F] mmCIF format, chain LA [auth C] mmCIF format, chain LB [auth F] mmCIF format, chain MA [auth C] mmCIF format, chain O [auth A] mmCIF format, chain P [auth A] mmCIF format, chain Q [auth A] mmCIF format, chain TA [auth D] mmCIF format, chain TB [auth G] mmCIF format, chain UA [auth D] mmCIF format, chain UB [auth G] mmCIF format, chain VA [auth D] mmCIF format, chain VB [auth G] mmCIF format, chain Z [auth B] mmCIF format, chain ZB [auth H]	AA [auth B] AC [auth H] BA [auth B] BB [auth E] BC [auth H] AA [auth B], AC [auth H], BA [auth B], BB [auth E], BC [auth H], CB [auth E], DB [auth E], JB [auth F], KA [auth C], KB [auth F], LA [auth C], LB [auth F], MA [auth C], O [auth A], P [auth A], Q [auth A], TA [auth D], TB [auth G], UA [auth D], UB [auth G], VA [auth D], VB [auth G], Z [auth B], ZB [auth H]	POTASSIUM ION K NPYPAHLBTDXSSS-UHFFFAOYSA-N		Interactions Focus chain AA [auth B] Focus chain AC [auth H] Focus chain BA [auth B] Focus chain BB [auth E] Focus chain BC [auth H] Focus chain CB [auth E] Focus chain DB [auth E] Focus chain JB [auth F] Focus chain KA [auth C] Focus chain KB [auth F] Focus chain LA [auth C] Focus chain LB [auth F] Focus chain MA [auth C] Focus chain O [auth A] Focus chain P [auth A] Focus chain Q [auth A] Focus chain TA [auth D] Focus chain TB [auth G] Focus chain UA [auth D] Focus chain UB [auth G] Focus chain VA [auth D] Focus chain VB [auth G] Focus chain Z [auth B] Focus chain ZB [auth H] Interactions & Density Focus chain AA [auth B] Focus chain AC [auth H] Focus chain BA [auth B] Focus chain BB [auth E] Focus chain BC [auth H] Focus chain CB [auth E] Focus chain DB [auth E] Focus chain JB [auth F] Focus chain KA [auth C] Focus chain KB [auth F] Focus chain LA [auth C] Focus chain LB [auth F] Focus chain MA [auth C] Focus chain O [auth A] Focus chain P [auth A] Focus chain Q [auth A] Focus chain TA [auth D] Focus chain TB [auth G] Focus chain UA [auth D] Focus chain UB [auth G] Focus chain VA [auth D] Focus chain VB [auth G] Focus chain Z [auth B] Focus chain ZB [auth H]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.80 Å
R-Value Free: 0.183
R-Value Work: 0.147
R-Value Observed: 0.149
Space Group: C 1 2 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 332.32	α = 90
b = 131.339	β = 95.02
c = 100.815	γ = 90

Software Package:

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

Structure Validation

View Full Validation Report

Entry History

Deposition Data

Released Date: 2014-10-29

Deposition Author(s):

Gonzalez-Segura, L.

Diaz-Sanchez, A.G.

Munoz-Clares, R.A.

Revision History (Full details and data files)

Version 1.0: 2014-10-29
Type: Initial release
Version 1.1: 2023-12-20
Changes: Data collection, Database references, Derived calculations, Other, Refinement description
Version 1.2: 2024-11-20
Changes: Structure summary