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.
5QCA
Crystal structure of human Cathepsin-S with bound ligand
- PDB DOI: https://doi.org/10.2210/pdb5QCA/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: 2.29 Å
- R-Value Free: 0.217
- R-Value Work: 0.178
- R-Value Observed: 0.180
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 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| BGJ Query on BGJ | C [auth A], G [auth B] | 1-{4-[(2-chloro-5-{1-[3-(4-cyclopropylpiperazin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}-N-[(4-chlorophenyl)methyl]methanamine C39 H44 Cl2 N6 O2 S HQHJSIFCCGLWGY-UHFFFAOYSA-N |  | ||
| SO4 Query on SO4 | D [auth A], E [auth A], F [auth A], H [auth B] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.29 Å
- R-Value Free: 0.217
- R-Value Work: 0.178
- R-Value Observed: 0.180
- Space Group: P 1 21 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 61.968 | α = 90 |
| b = 52.881 | β = 95.32 |
| c = 80.504 | γ = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | 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, Derived calculations, Other, 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: 2024-10-23
Changes: Data collection, Refinement description, Structure summary
