Download MendeleyCrystal structure of human SIRT3 in complex with compound (2-butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanone
Liu, B.To be published.
4O8Z
Crystal structure of human SIRT3 in complex with compound (2-butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanone
- PDB DOI: https://doi.org/10.2210/pdb4O8Z/pdb
- Classification: HYDROLASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli BL21
- Mutation(s): No
- Deposited: 2013-12-31 Released: 2015-04-22
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.00 ?
- R-Value Free: 0.204
- R-Value Work: 0.167
- R-Value Observed: 0.169
Starting Model: experimental
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This is version 1.1 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 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 303 | Homo sapiens | Mutation(s): 0 Gene Names: SIRT3, SIR2L3 EC: 3.5.1 (PDB Primary Data), 2.3.1.286 (UniProt) |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for Q9NTG7 (Homo sapiens) Explore Q9NTG7 Go to UniProtKB: Q9NTG7 | |||||
PHAROS: Q9NTG7 GTEx: ENSG00000142082 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q9NTG7 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| BBI Query on BBI | C [auth A] | (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone C25 H29 I2 N O3 IYIKLHRQXLHMJQ-UHFFFAOYSA-N |  | ||
| ZN Query on ZN | B [auth A] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.00 ?
- R-Value Free: 0.204
- R-Value Work: 0.167
- R-Value Observed: 0.169
- Space Group: P 65
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 116.317 | ¦Á = 90 |
| b = 116.317 | ¦Â = 90 |
| c = 45.655 | ¦Ă = 120 |
| Software Name | Purpose |
|---|---|
| HKL-2000 | data collection |
| MOLREP | phasing |
| REFMAC | refinement |
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
Entry History
Deposition Data
- Released Date: 2015-04-22 Deposition Author(s): Liu, B.
Revision History (Full details and data files)
- Version 1.0: 2015-04-22
Type: Initial release - Version 1.1: 2023-11-08
Changes: Data collection, Database references, Derived calculations, Refinement description
