3FW3
Crystal Structure of soluble domain of CA4 in complex with Dorzolamide
- PDB DOI: https://doi.org/10.2210/pdb3FW3/pdb
- Classification: LYASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2009-01-16 Released: 2009-12-01
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.72 Å
- R-Value Free: 0.206
- R-Value Work: 0.176
- R-Value Observed: 0.177
This is version 1.3 of the entry. See complete history.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Carbonic anhydrase 4 | 266 | Homo sapiens | Mutation(s): 0 Gene Names: CA4 EC: 4.2.1.1 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P22748 (Homo sapiens) Explore P22748 Go to UniProtKB: P22748 | |||||
PHAROS: P22748 GTEx: ENSG00000167434 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P22748 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| ETS Query on ETS | D [auth A], H [auth B] | (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE C10 H16 N2 O4 S3 IAVUPMFITXYVAF-XPUUQOCRSA-N |  | ||
| GLC Query on GLC | E [auth A] | alpha-D-glucopyranose C6 H12 O6 WQZGKKKJIJFFOK-DVKNGEFBSA-N |  | ||
| SO4 Query on SO4 | F [auth A], I [auth B] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
| ZN Query on ZN | C [auth A], G [auth B] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
| Binding Affinity Annotations | |||
|---|---|---|---|
| ID | Source | Binding Affinity | |
| SO4 | BindingDB: 3FW3 | Ki: min: 9.00e+6, max: 4.40e+7 (nM) from 2 assay(s) | |
| ETS | BindingDB: 3FW3 | Ki: min: 43, max: 8530 (nM) from 3 assay(s) | |
| IC50: min: 32, max: 43 (nM) from 2 assay(s) | |||
| Binding MOAD: 3FW3 | IC50: 43 (nM) from 1 assay(s) | ||
| PDBBind: 3FW3 | IC50: 43 (nM) from 1 assay(s) | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.72 Å
- R-Value Free: 0.206
- R-Value Work: 0.176
- R-Value Observed: 0.177
- Space Group: P 1 21 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 49.991 | α = 90 |
| b = 70.826 | β = 91.91 |
| c = 71.774 | γ = 90 |
| Software Name | Purpose |
|---|---|
| HKL-2000 | data collection |
| MOLREP | phasing |
| REFMAC | refinement |
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
Entry History
Deposition Data
- Released Date: 2009-12-01 Deposition Author(s): Greasley, S.E., Ferre, R.A.A., Paz, R., Wickersham, J.
Revision History (Full details and data files)
- Version 1.0: 2009-12-01
Type: Initial release - Version 1.1: 2011-07-13
Changes: Version format compliance - Version 1.2: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Derived calculations, Structure summary - Version 1.3: 2023-09-06
Changes: Data collection, Database references, Refinement description, Structure summary
