Download MendeleyCrystal structure and mechanism of the prokaryotic enoyl CoA isomerase
Bruning, J.B., Gao, N., Hernandez, E.D., Li, H., Dang, N., Hung, L.W., Moran, S., Sacchettini, J.C.To be published.
4FND
Crystal structure of the Mtb enoyl CoA isomerase in complex with hydroxyhexanoyl CoA
- PDB DOI: https://doi.org/10.2210/pdb4FND/pdb
- Classification: ISOMERASE
- Organism(s): Mycobacterium tuberculosis
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2012-06-19 Released: 2013-05-29
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.85 ?
- R-Value Free: 0.240
- R-Value Work: 0.196
- R-Value Observed: 0.198
Starting Model: experimental
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This is version 1.2 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 |
| Enoyl-CoA hydratase/isomerase family protein | 232 | Mycobacterium tuberculosis | Mutation(s): 0 Gene Names: echA3, MT0660, Rv0632c EC: 4.2.1.17 |  | |
UniProt | |||||
Find proteins for I6Y8B5 (Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)) Explore I6Y8B5 Go to UniProtKB: I6Y8B5 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | I6Y8B5 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 3H9 Query on 3H9 | B [auth A] | (S)-3-Hydroxyhexanoyl-CoA C27 H42 N7 O18 P3 S VAAHKRMGOFIORX-IKTBLOROSA-J |  | ||
| SO4 Query on SO4 | C [auth A], D [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.85 ?
- R-Value Free: 0.240
- R-Value Work: 0.196
- R-Value Observed: 0.198
- Space Group: P 63 2 2
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 77.018 | ¦Á = 90 |
| b = 77.018 | ¦Â = 90 |
| c = 135.595 | ¦Ă = 120 |
| Software Name | Purpose |
|---|---|
| d*TREK | data scaling |
| d*TREK | data reduction |
| PHASER | phasing |
| PHENIX | refinement |
| PDB_EXTRACT | data extraction |
Entry History
Deposition Data
- Released Date: 2013-05-29 Deposition Author(s): Bruning, J.B., Gao, N., Hernandez, E.D., Li, H., Dang, N., Hung, L.W., Sacchettini, J.C., TB Structural Genomics Consortium (TBSGC)
Revision History (Full details and data files)
- Version 1.0: 2013-05-29
Type: Initial release - Version 1.1: 2018-01-24
Changes: Structure summary - Version 1.2: 2023-09-13
Changes: Data collection, Database references, Derived calculations, Refinement description
