Download MendeleyDeveloping isoform specific inhibitors against hCAIX using CAIX mimic
Biswas, S., West, D., Pinard, M., McKenna, R.To be published.
4K0S
Structure of HCAIX mimic (HCAII with 5 mutations in active site) in complex with acetazolamide
- PDB DOI: https://doi.org/10.2210/pdb4K0S/pdb
- Classification: LYASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): Yes
- Deposited: 2013-04-04 Released: 2014-04-09
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.80 Å
- R-Value Free: 0.213
- R-Value Work: 0.167
- R-Value Observed: 0.170
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 2 | 257 | Homo sapiens | Mutation(s): 5 Gene Names: CA2, hCAII EC: 4.2.1.1 (PDB Primary Data), 4.2.1.69 (UniProt) |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P00918 (Homo sapiens) Explore P00918 Go to UniProtKB: P00918 | |||||
PHAROS: P00918 GTEx: ENSG00000104267 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P00918 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| AZM Query on AZM | C [auth A] | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE C4 H6 N4 O3 S2 BZKPWHYZMXOIDC-UHFFFAOYSA-N |  | ||
| ZN Query on ZN | B [auth A] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.80 Å
- R-Value Free: 0.213
- R-Value Work: 0.167
- R-Value Observed: 0.170
- Space Group: P 1 21 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 42.124 | α = 90 |
| b = 41.463 | β = 103.89 |
| c = 72.669 | γ = 90 |
| Software Name | Purpose |
|---|---|
| HKL-2000 | data collection |
| PHENIX | model building |
| PHENIX | refinement |
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
| PHENIX | phasing |
Entry History
Deposition Data
- Released Date: 2014-04-09 Deposition Author(s): Biswas, S., McKenna, R.
Revision History (Full details and data files)
- Version 1.0: 2014-04-09
Type: Initial release - Version 1.1: 2023-09-20
Changes: Data collection, Database references, Derived calculations, Refinement description
