Download MendeleyMolecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity
Chen, C.C., Dai, M., Zhang, L., Zhao, J., Zeng, W., Shi, M., Huang, J.W., Liu, W., Guo, R.T., Li, A.(2022) ACS Catal 12: 2831-2839
7V45
Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with para-bromotoluene.
- PDB DOI: https://doi.org/10.2210/pdb7V45/pdb
- Classification: ELECTRON TRANSPORT
- Organism(s): Rhodococcus coprophilus
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2021-08-12 Released: 2022-06-22
- Funding Organization(s): Not funded
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.45 Å
- R-Value Free: 0.161
- R-Value Work: 0.142
- R-Value Observed: 0.143
Starting Model: experimental
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This is version 1.2 of the entry. See complete history.
Literature
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| p450tol monooxygenase | 440 | Rhodococcus coprophilus | Mutation(s): 0 |  | |
UniProt | |||||
Find proteins for A0A088FL33 (Rhodococcus coprophilus) Explore A0A088FL33 Go to UniProtKB: A0A088FL33 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | A0A088FL33 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| HEM (Subject of Investigation/LOI) Query on HEM | C [auth A] | PROTOPORPHYRIN IX CONTAINING FE C34 H32 Fe N4 O4 KABFMIBPWCXCRK-RGGAHWMASA-L |  | ||
| C5O (Subject of Investigation/LOI) Query on C5O | B [auth A] | 1-bromanyl-4-methyl-benzene C7 H7 Br ZBTMRBYMKUEVEU-UHFFFAOYSA-N |  | ||
| PO4 Query on PO4 | D [auth A] | PHOSPHATE ION O4 P NBIIXXVUZAFLBC-UHFFFAOYSA-K |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.45 Å
- R-Value Free: 0.161
- R-Value Work: 0.142
- R-Value Observed: 0.143
- Space Group: P 32 2 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 111.036 | α = 90 |
| b = 111.036 | β = 90 |
| c = 80.708 | γ = 120 |
| Software Name | Purpose |
|---|---|
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2022-06-22 Deposition Author(s): Zhang, L.L., Huang, J.W., Liu, W.D., Chen, C.C., Guo, R.T.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Not funded | -- |
Revision History (Full details and data files)
- Version 1.0: 2022-06-22
Type: Initial release - Version 1.1: 2023-11-08
Changes: Data collection, Structure summary - Version 1.2: 2023-11-29
Changes: Refinement description
