Download MendeleyConformational Constraint and Structural Complementarity in Thermolysin Inhibitors: Structures of Enzyme Complexes and Conclusions
Bartlett, P.A., Yusuff, N., Lindval, M.K., Holland, D., Juers, D., Matthews, B.W.To be published.
1PE5
Thermolysin with tricyclic inhibitor
- PDB DOI: https://doi.org/10.2210/pdb1PE5/pdb
- Classification: HYDROLASE
- Organism(s): Bacillus thermoproteolyticus
- Mutation(s): No
- Deposited: 2003-05-21 Released: 2004-06-08
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.70 ?
- R-Value Observed: 0.155
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 |
| Thermolysin | 316 | Bacillus thermoproteolyticus | Mutation(s): 0 EC: 3.4.24.27 |  | |
UniProt | |||||
Find proteins for P00800 (Bacillus thermoproteolyticus) Explore P00800 Go to UniProtKB: P00800 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P00800 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 5 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| BR3 Query on BR3 | G [auth A] | (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE C11 H14 O3 P QTHZTDVLJRQOGF-JTQLQIEISA-M |  | ||
| LEU Query on LEU | H [auth A] | LEUCINE C6 H13 N O2 ROHFNLRQFUQHCH-YFKPBYRVSA-N |  | ||
| LEN Query on LEN | I [auth A] | 3-METHYLBUTAN-1-AMINE C5 H13 N BMFVGAAISNGQNM-UHFFFAOYSA-N |  | ||
| ZN Query on ZN | B [auth A] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
| CA Query on CA | C [auth A], D [auth A], E [auth A], F [auth A] | CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.70 ?
- R-Value Observed: 0.155
- Space Group: P 61 2 2
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 93.8 | α = 90 |
| b = 93.8 | β = 90 |
| c = 131.4 | γ = 120 |
| Software Name | Purpose |
|---|---|
| SDMS | data collection |
| SDMS | data reduction |
| TNT | refinement |
| SDMS | data scaling |
| TNT | phasing |
Entry History
Deposition Data
- Released Date: 2004-06-08 Deposition Author(s): Juers, D., Holland, D., Morgan, B.P., Bartlett, P.A., Matthews, B.W.
Revision History (Full details and data files)
- Version 1.0: 2004-06-08
Type: Initial release - Version 1.1: 2008-04-29
Changes: Version format compliance - Version 1.2: 2011-07-13
Changes: Version format compliance - Version 1.3: 2024-02-14
Changes: Data collection, Database references, Derived calculations
