Download MendeleyCrystal structure of human cathepsin S produced in insect cells in complex with ketoamide 13b
Falke, S., Karnicar, K., Usenik, A., Lindic, N., Sekirnik, A., Reinke, P.Y.A., Guenther, S., Turk, D., Meents, A.To be published.
9GJ2 | pdb_00009gj2
Crystal structure of human cathepsin S produced in insect cells in complex with ketoamide 13b
- PDB DOI: https://doi.org/10.2210/pdb9GJ2/pdb
- Classification: HYDROLASE
- Organism(s): Homo sapiens
- Expression System: Trichoplusia ni
- Mutation(s): No
- Deposited: 2024-08-20 Released: 2024-09-04
- Funding Organization(s): Helmholtz Association, German Federal Ministry for Education and Research, Slovenian Research Agency
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.15 ?
- R-Value Free: 0.162 (Depositor), 0.160 (DCC)
- R-Value Work: 0.151 (Depositor), 0.151 (DCC)
- R-Value Observed: 0.151 (Depositor)
Starting Model: experimental
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This is version 1.1 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 |
| Cathepsin S | 242 | Homo sapiens | Mutation(s): 0 Gene Names: CTSS EC: 3.4.22.27 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P25774 (Homo sapiens) Explore P25774 Go to UniProtKB: P25774 | |||||
PHAROS: P25774 GTEx: ENSG00000163131 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P25774 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| KH0 (Subject of Investigation/LOI) Query on KH0 | C [auth A], H [auth B] | ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate C31 H41 N5 O7 FRACPXUHUTXLCX-LFBFJMOVSA-N |  | ||
| CIT Query on CIT | J [auth B] | CITRIC ACID C6 H8 O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N |  | ||
| DMS Query on DMS | F [auth A], G [auth A] | DIMETHYL SULFOXIDE C2 H6 O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N |  | ||
| EDO Query on EDO | D [auth A], E [auth A], I [auth B], K [auth B] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.15 ?
- R-Value Free: 0.162 (Depositor), 0.160 (DCC)
- R-Value Work: 0.151 (Depositor), 0.151 (DCC)
- R-Value Observed: 0.151 (Depositor)
Space Group: P 41 2 2
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 86.102 | α = 90 |
| b = 86.102 | β = 90 |
| c = 152.045 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| XDS | data reduction |
| XSCALE | data scaling |
| PHENIX | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2024-09-04 Deposition Author(s): Falke, S., Karnicar, K., Usenik, A., Lindic, N., Sekirnik, A., Reinke, P.Y.A., Guenther, S., Turk, D., Meents, A.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Helmholtz Association | Germany | FISCOV |
| Helmholtz Association | Germany | SFragX |
| German Federal Ministry for Education and Research | Germany | 031B0405 |
| Slovenian Research Agency | Slovenia | P1-0048 |
| Slovenian Research Agency | Slovenia | IO-0048 |
Revision History (Full details and data files)
- Version 1.0: 2024-09-04
Type: Initial release - Version 1.1: 2024-11-06
Changes: Structure summary
