Download MendeleyIn-Crystal Chemical Ligation for Drug Discovery
Yamane, J., Ooyabu, N., Yao, M., Takemoto, H., Tanaka, I.To be published.
3A82
Crystal Structure of Trypsin complexed with pre-synthesized (E)-2-(4-carbamimidoylbenzylideneaminooxy)acetic acid
- PDB DOI: https://doi.org/10.2210/pdb3A82/pdb
- Classification: HYDROLASE
- Organism(s): Bos taurus
- Mutation(s): No
- Deposited: 2009-10-05 Released: 2010-09-29
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.75 Å
- R-Value Free: 0.179
- R-Value Work: 0.152
- R-Value Observed: 0.154
Starting Model: experimental
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This is version 1.3 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 |
| 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 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| O09 Query on O09 | F [auth A] | (E)-2-(4-carbamimidoylbenzylideneaminooxy)acetic acid C10 H11 N3 O3 ZLBUXZJWFUDICQ-WLRTZDKTSA-N |  | ||
| SO4 Query on SO4 | C [auth A], D [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
| GOL Query on GOL | E [auth A] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N |  | ||
| CA Query on CA | B [auth A] | CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.75 Å
- R-Value Free: 0.179
- R-Value Work: 0.152
- R-Value Observed: 0.154
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 54.203 | α = 90 |
| b = 58.281 | β = 90 |
| c = 66.815 | γ = 90 |
| Software Name | Purpose |
|---|---|
| LAFIRE | model building |
| REFMAC | refinement |
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
| LAFIRE | phasing |
Entry History
Deposition Data
- Released Date: 2010-09-29 Deposition Author(s): Yamane, J., Yao, M., Tanaka, I.
Revision History (Full details and data files)
- Version 1.0: 2010-09-29
Type: Initial release - Version 1.1: 2011-07-13
Changes: Version format compliance - Version 1.2: 2023-11-01
Changes: Data collection, Database references, Derived calculations, Refinement description - Version 1.3: 2024-10-30
Changes: Structure summary
