Download MendeleyEndothiapepsin in complex with a pyrrolidine based inhibitor
Koester, H., Heine, A., Klebe, G.To be published.
3Q6Y
Endothiapepsin in complex with a pyrrolidine based inhibitor
- PDB DOI: https://doi.org/10.2210/pdb3Q6Y/pdb
- Classification: HYDROLASE/HYDROLASE INHIBITOR
- Organism(s): Cryphonectria parasitica
- Mutation(s): No
- Deposited: 2011-01-04 Released: 2012-01-04
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.35 Å
- R-Value Free: 0.184
- R-Value Work: 0.166
- R-Value Observed: 0.167
Starting Model: experimental
View more details
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 |
| Endothiapepsin | 330 | Cryphonectria parasitica | Mutation(s): 0 EC: 3.4.23.22 |  | |
UniProt | |||||
Find proteins for P11838 (Cryphonectria parasitica) Explore P11838 Go to UniProtKB: P11838 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P11838 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| S47 Query on S47 | C [auth A] | (3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate) C28 H25 N O4 ATWKPWWBTFNYMB-UIOOFZCWSA-N |  | ||
| 1PE Query on 1PE | F [auth A] | PENTAETHYLENE GLYCOL C10 H22 O6 JLFNLZLINWHATN-UHFFFAOYSA-N |  | ||
| GOL Query on GOL | D [auth A], E [auth A] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N |  | ||
| DMS Query on DMS | B [auth A] | DIMETHYL SULFOXIDE C2 H6 O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.35 Å
- R-Value Free: 0.184
- R-Value Work: 0.166
- R-Value Observed: 0.167
- Space Group: P 1 21 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 45.36 | α = 90 |
| b = 72.79 | β = 108.6 |
| c = 51.79 | γ = 90 |
| Software Name | Purpose |
|---|---|
| MAR345dtb | data collection |
| PHASER | phasing |
| PHENIX | refinement |
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
Entry History
Deposition Data
- Released Date: 2012-01-04 Deposition Author(s): Koester, H., Heine, A., Klebe, G.
Revision History (Full details and data files)
- Version 1.0: 2012-01-04
Type: Initial release - Version 1.1: 2023-09-13
Changes: Data collection, Database references, Derived calculations, Refinement description - Version 1.2: 2024-11-20
Changes: Structure summary
