Download MendeleyThe Structural Basis for anti-TB Drug Discovery targeting of 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase (IspE) from Mycobacterium tuberculosis
Shan, S., Chen, X.H., Liu, T., Zhao, H.C., Rao, Z.H., Lou, Z.Y.To be published.
3PYF
Mycobacterium tuberculosis 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase (IspE) in complex with AMP-PNP
- PDB DOI: https://doi.org/10.2210/pdb3PYF/pdb
- Classification: TRANSFERASE
- Organism(s): Mycobacterium tuberculosis
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2010-12-13 Released: 2012-01-25
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.70 Å
- R-Value Free: 0.249
- R-Value Work: 0.229
- R-Value Observed: 0.230
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 |
| 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase | 306 | Mycobacterium tuberculosis | Mutation(s): 0 Gene Names: ispE, Rv1011, MT1040, MTCI237.28 EC: 2.7.1.148 |  | |
UniProt | |||||
Find proteins for P9WKG7 (Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)) Explore P9WKG7 Go to UniProtKB: P9WKG7 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P9WKG7 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| ANP Query on ANP | B [auth A] | PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10 H17 N6 O12 P3 PVKSNHVPLWYQGJ-KQYNXXCUSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.70 Å
- R-Value Free: 0.249
- R-Value Work: 0.229
- R-Value Observed: 0.230
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 52.96 | α = 90 |
| b = 73.485 | β = 90 |
| c = 106.333 | γ = 90 |
| Software Name | Purpose |
|---|---|
| MAR345dtb | data collection |
| PHASER | phasing |
| REFMAC | refinement |
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
Entry History
Deposition Data
- Released Date: 2012-01-25 Deposition Author(s): Shan, S., Chen, X.H., Liu, T., Zhao, H.C., Rao, Z.H., Lou, Z.Y.
Revision History (Full details and data files)
- Version 1.0: 2012-01-25
Type: Initial release - Version 1.1: 2024-03-20
Changes: Data collection, Database references, Derived calculations
