Download MendeleyCrystal structure of human Cathepsin-S with bound ligand
Bembenek, S.D., Ameriks, M.K., Mirzadegan, T., Yang, H., Shao, C., Burley, S.K.To be published.
5QC7
Crystal structure of human Cathepsin-S with bound ligand
- PDB DOI: https://doi.org/10.2210/pdb5QC7/pdb
- Deposition Group: G_1002040 ExploreG_1002040
- Classification: HYDROLASE
- Organism(s): Homo sapiens
- Expression System: Spodoptera frugiperda
- Mutation(s): Yes
- Deposited: 2017-08-04 Released: 2017-12-20
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.90 Å
- R-Value Free: 0.204
- R-Value Work: 0.155
- R-Value Observed: 0.158
This is version 2.3 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 |
| Cathepsin S | 223 | Homo sapiens | Mutation(s): 1 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 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| BQS Query on BQS | C [auth A], G [auth B] | 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one C37 H54 F3 N5 O S QKTCJJYONPZDQD-UHFFFAOYSA-N |  | ||
| DMS Query on DMS | H [auth B] | DIMETHYL SULFOXIDE C2 H6 O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N |  | ||
| EOH Query on EOH | D [auth A], E [auth A], F [auth A], I [auth B], J [auth B] | ETHANOL C2 H6 O LFQSCWFLJHTTHZ-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.90 Å
- R-Value Free: 0.204
- R-Value Work: 0.155
- R-Value Observed: 0.158
- Space Group: P 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 36.97 | α = 66.28 |
| b = 58.5 | β = 69.76 |
| c = 59.54 | γ = 72.62 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| PDB_EXTRACT | data extraction |
| MOSFLM | data reduction |
| SCALA | data scaling |
Entry History
Deposition Data
- Released Date: 2017-12-20 Deposition Author(s): Bembenek, S.D., Ameriks, M.K., Mirzadegan, T., Yang, H., Shao, C., Burley, S.K.
Revision History (Full details and data files)
- Version 1.0: 2017-12-20
Type: Initial release - Version 1.1: 2018-02-21
Changes: Structure summary - Version 2.0: 2018-06-06
Changes: Atomic model, Data collection, Refinement description, Structure summary - Version 2.1: 2021-02-10
Changes: Database references, Structure summary - Version 2.2: 2021-11-17
Changes: Advisory, Database references, Structure summary - Version 2.3: 2024-11-06
Changes: Data collection, Structure summary
