Download Mendeleycis-CaaD E114D mutant with a covalent ethylene intermediate of the hydration and decarboxylation of acetylenecarboxylic acid
Silva, K., Geiger, J.H., Draths, K.To be published.
9NF3 | pdb_00009nf3
cis-CaaD E114D mutant with a covalent ethylene intermediate of the hydration and decarboxylation of cis-3-chloroacrylic acid
- PDB DOI: https://doi.org/10.2210/pdb9NF3/pdb
- Classification: HYDROLASE
- Organism(s): coryneform bacterium
- Expression System: Escherichia coli
- Mutation(s): Yes
- Deposited: 2025-02-20 Released: 2025-04-02
- Funding Organization(s): Not funded
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.80 Å
- R-Value Free: 0.224 (Depositor), 0.224 (DCC)
- R-Value Work: 0.180 (Depositor), 0.180 (DCC)
- R-Value Observed: 0.183 (Depositor)
Starting Model: experimental
View more details
wwPDB Validation 3D Report Full Report
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 |
| Cis-3-chloroacrylic acid dehalogenase | A [auth B], C [auth A] | 164 | coryneform bacterium | Mutation(s): 1 Gene Names: cis-caaD |  |
UniProt | |||||
Find proteins for Q6VPE5 (coryneform bacterium) Explore Q6VPE5 Go to UniProtKB: Q6VPE5 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q6VPE5 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 2 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Cis-3-chloroacrylic acid dehalogenase | B [auth C] | 164 | coryneform bacterium | Mutation(s): 1 Gene Names: cis-caaD |  |
UniProt | |||||
Find proteins for Q6VPE5 (coryneform bacterium) Explore Q6VPE5 Go to UniProtKB: Q6VPE5 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q6VPE5 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| SO4 Query on SO4 | D [auth B], E [auth C], F [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
| Modified Residues 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Type | Formula | 2D Diagram | Parent |
| N80 Query on N80 | B [auth C] | L-PEPTIDE LINKING | C7 H11 N O2 |  | PRO |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.80 Å
- R-Value Free: 0.224 (Depositor), 0.224 (DCC)
- R-Value Work: 0.180 (Depositor), 0.180 (DCC)
- R-Value Observed: 0.183 (Depositor)
Space Group: C 2 2 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 59.534 | α = 90 |
| b = 99.939 | β = 90 |
| c = 142.794 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2025-04-02 Deposition Author(s): Silva, K., Geiger, J.H., Draths, K.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Not funded | -- |
Revision History (Full details and data files)
- Version 1.0: 2025-04-02
Type: Initial release - Version 1.1: 2025-05-14
Changes: Structure summary
