Download MendeleyStructure of ScIRED-R3-V4 from Streptomyces clavuligerus in complex with 5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole
Zhang, L.L., Liu, W.D., Shi, M., Huang, J.W., Yang, Y., Chen, C.C., Guo, R.T.To be published.
7Y8O
Structure of ScIRED-R3-V4 from Streptomyces clavuligerus in complex with 5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole
- PDB DOI: https://doi.org/10.2210/pdb7Y8O/pdb
- Classification: HYDROLASE/INHIBITOR
- Organism(s): Streptomyces clavuligerus
- Expression System: Escherichia coli BL21
- Mutation(s): No
- Deposited: 2022-06-24 Released: 2023-03-22
- Funding Organization(s): Not funded
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.30 Å
- R-Value Free: 0.227
- R-Value Work: 0.186
- R-Value Observed: 0.188
This is version 1.0 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 |
| SciR | A, B | 290 | Streptomyces clavuligerus | Mutation(s): 0 |  |
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
Protein Feature ViewExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| NAP (Subject of Investigation/LOI) Query on NAP | C [auth A], E [auth B] | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C21 H28 N7 O17 P3 XJLXINKUBYWONI-NNYOXOHSSA-N |  | Ligand Interaction | |
| Q0R (Subject of Investigation/LOI) Query on Q0R | D [auth B] | 2-[2,5-bis(fluoranyl)phenyl]pyrrolidine C10 H11 F2 N NCXSNNVYILYEBC-SNVBAGLBSA-N |  | Ligand Interaction | |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.30 Å
- R-Value Free: 0.227
- R-Value Work: 0.186
- R-Value Observed: 0.188
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 66.797 | α = 90 |
| b = 81.358 | β = 90 |
| c = 93.127 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| PDB_EXTRACT | data extraction |
| SAINT | data reduction |
| SADABS | data scaling |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2023-03-22 Deposition Author(s): Zhang, L.L., Liu, W.D., Shi, M., Huang, J.W., Yang, Y., Chen, C.C., Guo, R.T.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Not funded | -- |
Revision History (Full details and data files)
- Version 1.0: 2023-03-22
Type: Initial release
