4L2O

Crystal structure of human ALDH3A1 with its selective inhibitor 1-(4-fluorophenyl)sulfonyl-2-methylbenzimidazole

PDB DOI: https://doi.org/10.2210/pdb4L2O/pdb

Classification: OXIDOREDUCTASE/Inhibitor
Organism(s): Homo sapiens
Expression System: Escherichia coli
Mutation(s): Yes

Deposited: 2013-06-04 Released: 2014-01-29
Deposition Author(s): Hurley, T.D., Parajuli, B.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.94 Å
R-Value Free: 0.250
R-Value Work: 0.215
R-Value Observed: 0.216

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.3 of the entry. See complete history.

Literature

Crystal structure of human ALDH3A1 with its selective inhibitor 1-(4-fluorophenyl)sulfonyl-2-methylbenzimidazole

Parajuli, B., Hurley, T.D.

(2014) J Med Chem

Macromolecule Content

Total Structure Weight: 213.31 kDa
Atom Count: 15,234
Modelled Residue Count: 1,787
Deposited Residue Count: 1,876
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Aldehyde dehydrogenase	A, B, C [auth E], D [auth G]	469	Homo sapiens	Mutation(s): 1 Gene Names: ALDH3, ALDH3A1 EC: 1.2.1.5
UniProt & NIH Common Fund Data Resources
Find proteins for P30838 (Homo sapiens) Explore P30838 Go to UniProtKB: P30838
PHAROS: P30838 GTEx: ENSG00000108602
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P30838
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 4 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
NAD Query on NAD Download Ideal Coordinates CCD File SDF format, chain Q [auth E] SDF format, chain I [auth A] SDF format, chain M [auth B] SDF format, chain V [auth G] MOL2 format, chain Q [auth E] MOL2 format, chain I [auth A] MOL2 format, chain M [auth B] MOL2 format, chain V [auth G]	I [auth A], M [auth B], Q [auth E], V [auth G]	NICOTINAMIDE-ADENINE-DINUCLEOTIDE C₂₁ H₂₇ N₇ O₁₄ P₂ BAWFJGJZGIEFAR-NNYOXOHSSA-N		Interactions Focus chain I [auth A] Focus chain M [auth B] Focus chain Q [auth E] Focus chain V [auth G] Interactions & Density Focus chain I [auth A] Focus chain M [auth B] Focus chain Q [auth E] Focus chain V [auth G]
1DD Query on 1DD Download Ideal Coordinates CCD File SDF format, chain J [auth A] SDF format, chain N [auth B] SDF format, chain R [auth E] SDF format, chain W [auth G] MOL2 format, chain J [auth A] MOL2 format, chain N [auth B] MOL2 format, chain R [auth E] MOL2 format, chain W [auth G]	J [auth A], N [auth B], R [auth E], W [auth G]	1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole C₁₄ H₁₁ F N₂ O₂ S SMGZHCSEIBBFEJ-UHFFFAOYSA-N		Interactions Focus chain J [auth A] Focus chain N [auth B] Focus chain R [auth E] Focus chain W [auth G] Interactions & Density Focus chain J [auth A] Focus chain N [auth B] Focus chain R [auth E] Focus chain W [auth G]
ACT Query on ACT Download Ideal Coordinates CCD File SDF format, chain H [auth A] SDF format, chain G [auth A] SDF format, chain P [auth E] SDF format, chain U [auth G] MOL2 format, chain H [auth A] MOL2 format, chain G [auth A] MOL2 format, chain P [auth E] MOL2 format, chain U [auth G]	G [auth A], H [auth A], P [auth E], U [auth G]	ACETATE ION C₂ H₃ O₂ QTBSBXVTEAMEQO-UHFFFAOYSA-M		Interactions Focus chain G [auth A] Focus chain H [auth A] Focus chain P [auth E] Focus chain U [auth G] Interactions & Density Focus chain G [auth A] Focus chain H [auth A] Focus chain P [auth E] Focus chain U [auth G]
K Query on K Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain K [auth B] SDF format, chain L [auth B] SDF format, chain O [auth E] SDF format, chain E [auth A] SDF format, chain S [auth G] SDF format, chain T [auth G] MOL2 format, chain F [auth A] MOL2 format, chain K [auth B] MOL2 format, chain L [auth B] MOL2 format, chain O [auth E] MOL2 format, chain E [auth A] MOL2 format, chain S [auth G] MOL2 format, chain T [auth G]	E [auth A] F [auth A] K [auth B] L [auth B] O [auth E] E [auth A], F [auth A], K [auth B], L [auth B], O [auth E], S [auth G], T [auth G]	POTASSIUM ION K NPYPAHLBTDXSSS-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Focus chain F [auth A] Focus chain K [auth B] Focus chain L [auth B] Focus chain O [auth E] Focus chain S [auth G] Focus chain T [auth G] Interactions & Density Focus chain E [auth A] Focus chain F [auth A] Focus chain K [auth B] Focus chain L [auth B] Focus chain O [auth E] Focus chain S [auth G] Focus chain T [auth G]