Download MendeleyCrystal structure of human carbonic anhydrase isozyme XIII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide
Smirnov, A., Manakova, E., Grazulis, S., Matulis, D.To be published.
5LLN
Crystal structure of human carbonic anhydrase isozyme XIII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide
- PDB DOI: https://doi.org/10.2210/pdb5LLN/pdb
- Classification: LYASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2016-07-28 Released: 2017-08-16
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.60 Å
- R-Value Free: 0.206
- R-Value Work: 0.168
- R-Value Observed: 0.172
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 |
| Carbonic anhydrase 13 | A [auth B], B [auth A] | 263 | Homo sapiens | Mutation(s): 0 Gene Names: CA13 EC: 4.2.1.1 |  |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for Q8N1Q1 (Homo sapiens) Explore Q8N1Q1 Go to UniProtKB: Q8N1Q1 | |||||
PHAROS: Q8N1Q1 GTEx: ENSG00000185015 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q8N1Q1 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 3TV Query on 3TV | F [auth B], I [auth A] | 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide C9 H9 F4 N O2 S2 LKPIFWBRFVJTMY-UHFFFAOYSA-N |  | ||
| CIT Query on CIT | D [auth B], E [auth B], H [auth A] | CITRIC ACID C6 H8 O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N |  | ||
| ZN Query on ZN | C [auth B], G [auth A] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.60 Å
- R-Value Free: 0.206
- R-Value Work: 0.168
- R-Value Observed: 0.172
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 56.52 | α = 90 |
| b = 57.334 | β = 90 |
| c = 159.708 | γ = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| SCALA | data scaling |
| PDB_EXTRACT | data extraction |
| XDS | data reduction |
| MOLREP | phasing |
Entry History
Deposition Data
- Released Date: 2017-08-16 Deposition Author(s): Smirnov, A., Manakova, E., Grazulis, S.
Revision History (Full details and data files)
- Version 1.0: 2017-08-16
Type: Initial release - Version 1.1: 2024-01-10
Changes: Data collection, Database references, Derived calculations, Refinement description
