Download MendeleyBiocatalytic Reductions of Baylis-Hillman Adducts
Walton, A.Z., Conerly, W.C., Pompeu, Y.A., Sullivan, B.T., Stewart, J.D.(2011) ACS Catal
3RND | pdb_00003rnd
W116I-OYE1 complexed with 2-(Hydroxymethyl)-cyclopent-2-enone
- PDB DOI: https://doi.org/10.2210/pdb3RND/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Saccharomyces pastorianus
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): Yes
- Deposited: 2011-04-22 Released: 2011-08-03
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.40 Å
- R-Value Free: 0.168 (Depositor), 0.170 (DCC)
- R-Value Work: 0.150 (Depositor), 0.160 (DCC)
- R-Value Observed: 0.151 (Depositor)
Starting Model: experimental
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This is version 1.3 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 |
| NADPH dehydrogenase 1 | 399 | Saccharomyces pastorianus | Mutation(s): 1 Gene Names: OYE1 EC: 1.6.99.1 |  | |
UniProt | |||||
Find proteins for Q02899 (Saccharomyces pastorianus) Explore Q02899 Go to UniProtKB: Q02899 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q02899 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| FMN Query on FMN | B [auth A] | FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P FVTCRASFADXXNN-SCRDCRAPSA-N |  | ||
| 3RN Query on 3RN | C [auth A] | 2-(hydroxymethyl)cyclopent-2-en-1-one C6 H8 O2 DQTFESRTIZHRRO-UHFFFAOYSA-N |  | ||
| MG Query on MG | D [auth A], E [auth A] | MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.40 Å
- R-Value Free: 0.168 (Depositor), 0.170 (DCC)
- R-Value Work: 0.150 (Depositor), 0.160 (DCC)
- R-Value Observed: 0.151 (Depositor)
Space Group: P 43 21 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 141.18 | α = 90 |
| b = 141.18 | β = 90 |
| c = 42.789 | γ = 90 |
| Software Name | Purpose |
|---|---|
| CBASS | data collection |
| PHENIX | model building |
| PHENIX | refinement |
| HKL-3000 | data reduction |
| HKL-3000 | data scaling |
| PHENIX | phasing |
Entry History
Deposition Data
- Released Date: 2011-08-03 Deposition Author(s): Pompeu, Y.A., Stewart, J.D.
Revision History (Full details and data files)
- Version 1.0: 2011-08-03
Type: Initial release - Version 1.1: 2011-08-17
Changes: Derived calculations - Version 1.2: 2011-11-16
Changes: Atomic model - Version 1.3: 2023-09-13
Changes: Data collection, Database references, Derived calculations, Refinement description
