1PPK
CRYSTALLOGRAPHIC ANALYSIS OF TRANSITION STATE MIMICS BOUND TO PENICILLOPEPSIN: PHOSPHOROUS-CONTAINING PEPTIDE ANALOGUES
- PDB DOI: https://doi.org/10.2210/pdb1PPK/pdb
- Classification: HYDROLASE/HYDROLASE INHIBITOR
- Organism(s): Penicillium janthinellum
- Mutation(s): No
- Deposited: 1994-01-20 Released: 1994-05-31
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.80 Å
- R-Value Observed: 0.132
wwPDB Validation 3D Report Full Report
This is version 2.0 of the entry. See complete history.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| PENICILLOPEPSIN | A [auth E] | 323 | Penicillium janthinellum | Mutation(s): 0 EC: 3.4.23.20 |  |
UniProt | |||||
Find proteins for P00798 (Penicillium janthinellum) Explore P00798 Go to UniProtKB: P00798 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P00798 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 5 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| IVV Query on IVV | B [auth E] | N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide C24 H46 N3 O7 P GSDBAIBPJKAZKN-HJNYFJLDSA-N |  | ||
| MAN Query on MAN | C [auth E] | alpha-D-mannopyranose C6 H12 O6 WQZGKKKJIJFFOK-PQMKYFCFSA-N |  | ||
| HSY Query on HSY | D [auth E] | alpha-L-xylopyranose C5 H10 O5 SRBFZHDQGSBBOR-SKNVOMKLSA-N |  | ||
| SO4 Query on SO4 | E | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
| DMF Query on DMF | F [auth E] | DIMETHYLFORMAMIDE C3 H7 N O ZMXDDKWLCZADIW-UHFFFAOYSA-N |  | ||
Biologically Interesting Molecules (External Reference) 1 Unique
Entity ID: 2 | |||||
|---|---|---|---|---|---|
| ID | Chains | Name | Type/Class | 2D Diagram | 3D Interactions |
| PRD_000664 (IVV) Query on PRD_000664 | B [auth E] | isovaleryl (IVA)-VAL-VAL-STA(P)-O-ET phosphinic acid analogue of statin | Peptide-like / Inhibitor | | |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.80 Å
- R-Value Observed: 0.132
- Space Group: C 1 2 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 97.48 | α = 90 |
| b = 46.55 | β = 116.14 |
| c = 66.42 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PROLSQ | refinement |
Entry History
Deposition Data
- Released Date: 1994-05-31 Deposition Author(s): Strynadka, N.C.J., James, M.N.G.
Revision History (Full details and data files)
- Version 1.0: 1994-05-31
Type: Initial release - Version 1.1: 2008-05-22
Changes: Version format compliance - Version 1.2: 2011-07-13
Changes: Atomic model, Database references, Derived calculations, Non-polymer description, Structure summary, Version format compliance - Version 1.3: 2012-12-12
Changes: Other - Version 2.0: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Atomic model, Data collection, Derived calculations, Other, Structure summary
