Download MendeleyX-ray Crystallographic Structure Activity Relationship (SAR) of Casimiroin and its Analogs Bound to Human Quinone Reductase 2
Sturdy, M.To be published.
3NHW
X-ray Crystallographic Structure Activity Relationship (SAR) of Casimiroin and its Analogs Bound to Human Quinone Reductase 2
- PDB DOI: https://doi.org/10.2210/pdb3NHW/pdb
- Classification: OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2010-06-14 Released: 2012-01-11
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.65 Å
- R-Value Free: 0.214
- R-Value Work: 0.178
- R-Value Observed: 0.180
This is version 1.2 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 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | 230 | Homo sapiens | Mutation(s): 0 Gene Names: NQO2, NMOR2 EC: 1.10.99.2 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P16083 (Homo sapiens) Explore P16083 Go to UniProtKB: P16083 | |||||
PHAROS: P16083 GTEx: ENSG00000124588 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P16083 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| FAD Query on FAD | D [auth A], H [auth B] | FLAVIN-ADENINE DINUCLEOTIDE C27 H33 N9 O15 P2 VWWQXMAJTJZDQX-UYBVJOGSSA-N |  | ||
| ZXZ Query on ZXZ | E [auth A], F [auth A] | 1,4-dimethylquinolin-2(1H)-one C11 H11 N O CEONKCOBRZOYJS-UHFFFAOYSA-N |  | ||
| ZN Query on ZN | C [auth A], G [auth B] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.65 Å
- R-Value Free: 0.214
- R-Value Work: 0.178
- R-Value Observed: 0.180
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 56.015 | α = 90 |
| b = 83.208 | β = 90 |
| c = 106.36 | γ = 90 |
| Software Name | Purpose |
|---|---|
| DENZO | data reduction |
| SCALEPACK | data scaling |
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| HKL-2000 | data collection |
| CCP4 | phasing |
Entry History
Deposition Data
- Released Date: 2012-01-11 Deposition Author(s): Sturdy, M.
Revision History (Full details and data files)
- Version 1.0: 2012-01-11
Type: Initial release - Version 1.1: 2017-11-08
Changes: Refinement description - Version 1.2: 2024-02-21
Changes: Data collection, Database references, Derived calculations
