Download MendeleyStructure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor
Cao, R., Wang, Y.L., Zhou, J., Huang, N., Xu, B.L.To be published.
5WS1
Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor
- PDB DOI: https://doi.org/10.2210/pdb5WS1/pdb
- Classification: TRANSFERASE/TRANSFERASE INHIBITOR
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): Yes
- Deposited: 2016-12-04 Released: 2017-01-25
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.90 Å
- R-Value Free: 0.273
- R-Value Work: 0.233
- R-Value Observed: 0.235
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 |
| Poly [ADP-ribose] polymerase 1 | 352 | Homo sapiens | Mutation(s): 1 Gene Names: PARP1 EC: 2.4.2.30 (PDB Primary Data), 2.4.2 (UniProt) |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P09874 (Homo sapiens) Explore P09874 Go to UniProtKB: P09874 | |||||
PHAROS: P09874 GTEx: ENSG00000143799 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P09874 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 7U9 Query on 7U9 | C [auth A], D [auth B] | 2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazole-4-carboxamide C13 H15 N5 O2 WHEDMAICUFWICE-SSDOTTSWSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.90 Å
- R-Value Free: 0.273
- R-Value Work: 0.233
- R-Value Observed: 0.235
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 48.71 | α = 90 |
| b = 91.87 | β = 90 |
| c = 162.23 | γ = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| iMOSFLM | data reduction |
| SCALEPACK | data scaling |
| PHASER | phasing |
Entry History
Deposition Data
- Released Date: 2017-01-25 Deposition Author(s): Cao, R., Wang, Y.L., Zhou, J., Huang, N., Xu, B.L.
Revision History (Full details and data files)
- Version 1.0: 2017-01-25
Type: Initial release - Version 1.1: 2024-03-20
Changes: Data collection, Database references
