Download MendeleyTrypsin inhibitor in complex with bovine trypsin
Badran, M.J., Heine, A., Klebe, G.To be published.
6YIY
Trypsin inhibitor in complex with bovine trypsin
- PDB DOI: https://doi.org/10.2210/pdb6YIY/pdb
- Classification: HYDROLASE
- Organism(s): Bos taurus
- Mutation(s): No
- Deposited: 2020-04-01 Released: 2020-12-02
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.11 Å
- R-Value Free: 0.157
- R-Value Work: 0.140
- R-Value Observed: 0.141
Starting Model: experimental
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This is version 2.2 of the entry. See complete history.
Literature
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Cationic trypsin | 223 | Bos taurus | Mutation(s): 0 EC: 3.4.21.4 |  | |
UniProt | |||||
Find proteins for P00760 (Bos taurus) Explore P00760 Go to UniProtKB: P00760 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P00760 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| F05 (Subject of Investigation/LOI) Query on F05 | F [auth A] | 1H-isoindol-3-amine C8 H8 N2 MTKKGHVQPVOXIL-UHFFFAOYSA-N |  | ||
| DMS Query on DMS | B [auth A], C [auth A], D [auth A], E [auth A] | DIMETHYL SULFOXIDE C2 H6 O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N |  | ||
| CA Query on CA | G [auth A] | CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.11 Å
- R-Value Free: 0.157
- R-Value Work: 0.140
- R-Value Observed: 0.141
- Space Group: P 31 2 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 54.609 | α = 90 |
| b = 54.609 | β = 90 |
| c = 107.517 | γ = 120 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| PHENIX | refinement |
| XDS | data reduction |
| XDS | data scaling |
| PHASER | phasing |
Entry History
Deposition Data
- Released Date: 2020-12-02 Deposition Author(s): Badran, M.J., Heine, A., Klebe, G.
Revision History (Full details and data files)
- Version 1.0: 2020-12-02
Type: Initial release - Version 2.0: 2021-03-03
Changes: Atomic model, Data collection, Derived calculations, Structure summary - Version 2.1: 2024-01-24
Changes: Data collection, Database references, Refinement description - Version 2.2: 2024-10-16
Changes: Structure summary
