Download MendeleyStructure of human ALDH1A1 with inhibitor CM039
Hurley, T.D., Morgan, C.A., Buchman, C.D.To be published.
5TEI
Structure of human ALDH1A1 with inhibitor CM039
- PDB DOI: https://doi.org/10.2210/pdb5TEI/pdb
- Classification: OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): Yes
- Deposited: 2016-09-21 Released: 2017-09-27
- Funding Organization(s): National Institutes of Health/National Institute on Alcohol Abuse and Alcoholism (NIH/NIAAA)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.10 Å
- R-Value Free: 0.227
- R-Value Work: 0.179
- R-Value Observed: 0.181
This is version 1.2 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Retinal dehydrogenase 1 | 501 | Homo sapiens | Mutation(s): 1 Gene Names: ALDH1A1, ALDC, ALDH1, PUMB1 EC: 1.2.1.36 (PDB Primary Data), 1.2.1.19 (UniProt), 1.2.1.28 (UniProt), 1.2.1.3 (UniProt) |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P00352 (Homo sapiens) Explore P00352 Go to UniProtKB: P00352 | |||||
PHAROS: P00352 GTEx: ENSG00000165092 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P00352 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| NAI Query on NAI | B [auth A] | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE C21 H29 N7 O14 P2 BOPGDPNILDQYTO-NNYOXOHSSA-N |  | ||
| M39 Query on M39 | E [auth A] | 6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one C19 H15 F N4 O S SSEVBNPAVKLWFQ-UHFFFAOYSA-N |  | ||
| YB Query on YB | C [auth A], D [auth A] | YTTERBIUM (III) ION Yb AWSFICBXMUKWSK-UHFFFAOYSA-N |  | ||
| CL Query on CL | F [auth A] | CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.10 Å
- R-Value Free: 0.227
- R-Value Work: 0.179
- R-Value Observed: 0.181
- Space Group: P 4 2 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 108.818 | α = 90 |
| b = 108.818 | β = 90 |
| c = 82.954 | γ = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| HKL-3000 | data scaling |
Entry History & Funding Information
Deposition Data
- Released Date: 2017-09-27 Deposition Author(s): Morgan, C.A., Hurley, T.D.
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Institutes of Health/National Institute on Alcohol Abuse and Alcoholism (NIH/NIAAA) | United States | R01AA018123 |
Revision History (Full details and data files)
- Version 1.0: 2017-09-27
Type: Initial release - Version 1.1: 2019-12-11
Changes: Author supporting evidence - Version 1.2: 2024-03-06
Changes: Data collection, Database references, Derived calculations
