Download MendeleyInhibitor bound in the active site of Mycobacterium tuberculosis anthranilate phosphoribosyltransferase (AnPRT; trpD).
Evans, G.L., Baker, E.N., Lott, J.S.To be published.
4ZOJ | pdb_00004zoj
Methylsulfanyl-containing inhibitor bound in the active site of Mycobacterium tuberculosis anthranilate phosphoribosyltransferase (AnPRT; trpD)
- PDB DOI: https://doi.org/10.2210/pdb4ZOJ/pdb
- Classification: TRANSFERASE/TRANSFERASE INHIBITOR
- Organism(s): Mycobacterium tuberculosis H37Ra
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2015-05-06 Released: 2016-05-11
- Funding Organization(s): Biopharma TRI fund, Health Research Council (HRC)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.96 Å
- R-Value Free: 0.259 (Depositor), 0.260 (DCC)
- R-Value Work: 0.215 (Depositor), 0.220 (DCC)
- R-Value Observed: 0.217 (Depositor)
Starting Model: experimental
View more details
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 |
| Anthranilate phosphoribosyltransferase | 379 | Mycobacterium tuberculosis H37Ra | Mutation(s): 0 Gene Names: trpD, MRA_2208 EC: 2.4.2.18 |  | |
UniProt | |||||
Find proteins for A5U4M0 (Mycobacterium tuberculosis (strain ATCC 25177 / H37Ra)) Explore A5U4M0 Go to UniProtKB: A5U4M0 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | A5U4M0 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 5 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| PRP Query on PRP | E [auth A], J [auth B] | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose C5 H13 O14 P3 PQGCEDQWHSBAJP-TXICZTDVSA-N |  | ||
| 61L Query on 61L | F [auth A], K [auth B] | 4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}benzoic acid C16 H17 N O2 S WXFNVVGSUPMXIF-UHFFFAOYSA-N |  | ||
| PO4 Query on PO4 | G [auth A] | PHOSPHATE ION O4 P NBIIXXVUZAFLBC-UHFFFAOYSA-K |  | ||
| IMD Query on IMD | L [auth B] | IMIDAZOLE C3 H5 N2 RAXXELZNTBOGNW-UHFFFAOYSA-O |  | ||
| MG Query on MG | C [auth A], D [auth A], H [auth B], I [auth B] | MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.96 Å
- R-Value Free: 0.259 (Depositor), 0.260 (DCC)
- R-Value Work: 0.215 (Depositor), 0.220 (DCC)
- R-Value Observed: 0.217 (Depositor)
Space Group: P 21 21 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 79.2 | α = 90 |
| b = 111.2 | β = 90 |
| c = 78.5 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| XDS | data scaling |
| Aimless | data scaling |
| PHASER | phasing |
| REFMAC | refinement |
| Blu-Ice | data collection |
Entry History & Funding Information
Deposition Data
- Released Date: 2016-05-11 Deposition Author(s): Evans, G.L., Baker, E.N., Lott, J.S., TB Structural Genomics Consortium (TBSGC)
| Funding Organization | Location | Grant Number |
|---|---|---|
| Biopharma TRI fund | New Zealand | 76673 |
| Health Research Council (HRC) | New Zealand | 12/110C |
Revision History (Full details and data files)
- Version 1.0: 2016-05-11
Type: Initial release - Version 1.1: 2017-11-22
Changes: Data collection, Derived calculations, Refinement description - Version 1.2: 2019-07-17
Changes: Data collection, Refinement description - Version 1.3: 2020-01-01
Changes: Author supporting evidence - Version 1.4: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Derived calculations, Structure summary - Version 1.5: 2023-09-27
Changes: Data collection, Database references, Refinement description, Structure summary
