Download MendeleyDesigning isoform specific inhibitors against hCAIX using CAIX mimic
Biswas, S., West, D., Pinard, M., McKenna, R.To be published.
4K0T
Structure of HCAIX mimic (HCAII with 5 mutations in active site) in complex with chlorzolamide
- PDB DOI: https://doi.org/10.2210/pdb4K0T/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: 1.78 ?
- R-Value Free: 0.197
- R-Value Work: 0.153
- R-Value Observed: 0.155
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 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 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| D9Z Query on D9Z | D [auth A] | 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide C8 H6 Cl N3 O2 S2 PZVGOWIIHCUHAO-UHFFFAOYSA-N |  | ||
| GOL Query on GOL | F [auth A] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N |  | ||
| DMS Query on DMS | C [auth A], E [auth A] | DIMETHYL SULFOXIDE C2 H6 O S IAZDPXIOMUYVGZ-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: 1.78 ?
- R-Value Free: 0.197
- R-Value Work: 0.153
- R-Value Observed: 0.155
- Space Group: P 1 21 1
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 41.886 | ¦Á = 90 |
| b = 41.08 | ¦Â = 103.75 |
| c = 71.794 | ¦Ă = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| PDB_EXTRACT | data extraction |
| HKL-2000 | data collection |
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
| PHASER | 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
