Download MendeleyX-ray structure of trypsin-inhibitor-complex
Wagner, S., Heine, A., Steinmetzer, T.To be published.
4MTB
Bovine trypsin in complex with small molecule inhibitor
- PDB DOI: https://doi.org/10.2210/pdb4MTB/pdb
- Classification: HYDROLASE/HYDROLASE INHIBITOR
- Organism(s): Bos taurus
- Mutation(s): No
- Deposited: 2013-09-19 Released: 2014-12-24
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.22 Å
- R-Value Free: 0.164
- R-Value Work: 0.135
- R-Value Observed: 0.137
This is version 1.1 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 | |
| BZY Query on BZY | C [auth A] | (2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide C21 H27 N5 O3 GVEMEQSTGJKMAX-SCLBCKFNSA-N |  | ||
| IMD Query on IMD | D [auth A] | IMIDAZOLE C3 H5 N2 RAXXELZNTBOGNW-UHFFFAOYSA-O |  | ||
| CA Query on CA | B [auth A] | CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.22 Å
- R-Value Free: 0.164
- R-Value Work: 0.135
- R-Value Observed: 0.137
- Space Group: P 31 2 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 54.959 | α = 90 |
| b = 54.959 | β = 90 |
| c = 108.059 | γ = 120 |
| Software Name | Purpose |
|---|---|
| MAR345dtb | data collection |
| PHASER | phasing |
| PHENIX | refinement |
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
Entry History
Deposition Data
- Released Date: 2014-12-24 Deposition Author(s): Wagner, S., Heine, A., Steinmetzer, T.
Revision History (Full details and data files)
- Version 1.0: 2014-12-24
Type: Initial release - Version 1.1: 2023-09-20
Changes: Data collection, Database references, Derived calculations, Refinement description
