Download MendeleyStructural investigation and inhibitor studies on Carbonic Anhydrase II
Schulze Wischeler, J., Sandner, N.U., Haake, M., Supuran, C., Heine, A., Klebe, G.To be published.
3M14
Carbonic Anhydrase II in complex with novel sulfonamide inhibitor
- PDB DOI: https://doi.org/10.2210/pdb3M14/pdb
- Classification: LYASE/LYASE INHIBITOR
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2010-03-04 Released: 2011-05-25
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.38 ?
- R-Value Free: 0.176
- R-Value Work: 0.124
- R-Value Observed: 0.127
Starting Model: experimental
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This is version 1.5 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 | 265 | Homo sapiens | Mutation(s): 0 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 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| BE7 Query on BE7 | D [auth A] | (4-CARBOXYPHENYL)(CHLORO)MERCURY C7 H5 Cl Hg O2 YFZOUMNUDGGHIW-UHFFFAOYSA-M |  | ||
| BEV Query on BEV | C [auth A] | N-[(2Z)-1,3-thiazolidin-2-ylidene]sulfamide C3 H7 N3 O2 S2 CFSSYZATGDLVQN-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: 1.38 ?
- R-Value Free: 0.176
- R-Value Work: 0.124
- R-Value Observed: 0.127
- Space Group: P 1 21 1
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 42.138 | ¦Á = 90 |
| b = 41.349 | ¦Â = 104.3 |
| c = 72.033 | ¦Ă = 90 |
| Software Name | Purpose |
|---|---|
| SHELXL-97 | refinement |
| CNS | refinement |
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
| CNS | phasing |
Entry History
Deposition Data
- Released Date: 2011-05-25 Deposition Author(s): Schulze Wischeler, J., Heine, A., Klebe, G., Sandner, N.U.
Revision History (Full details and data files)
- Version 1.0: 2011-05-25
Type: Initial release - Version 1.1: 2011-07-13
Changes: Version format compliance - Version 1.2: 2017-11-08
Changes: Refinement description - Version 1.3: 2019-07-17
Changes: Data collection, Refinement description - Version 1.4: 2023-09-06
Changes: Data collection, Database references, Derived calculations, Refinement description - Version 1.5: 2024-02-28
Changes: Structure summary
