3NTG
Crystal structure of COX-2 with selective compound 23d-(R)
- PDB DOI: https://doi.org/10.2210/pdb3NTG/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Mus musculus
- Expression System: Spodoptera frugiperda
- Mutation(s): No 
- Deposited: 2010-07-04 Released: 2010-10-27 
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.19 Å
- R-Value Free: 0.255 
- R-Value Work: 0.206 
- R-Value Observed: 0.211 
This is version 2.1 of the entry. See complete history. 
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
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Molecule | Chains | Sequence Length | Organism | Details | Image |
Prostaglandin G/H synthase 2 | 552 | Mus musculus | Mutation(s): 0  Gene Names: Cox-2, Cox2, mCG_5001, Pghs-b, Ptgs2, Tis10 EC: 1.14.99.1 | ||
UniProt | |||||
Find proteins for Q05769 (Mus musculus) Explore Q05769  Go to UniProtKB:  Q05769 | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | Q05769 | ||||
Sequence AnnotationsExpand | |||||
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Oligosaccharides
Small Molecules
Ligands 4 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
HEM Query on HEM | I [auth A], M [auth B], P [auth C], S [auth D] | PROTOPORPHYRIN IX CONTAINING FE C34 H32 Fe N4 O4 KABFMIBPWCXCRK-RGGAHWMASA-L | |||
D72 Query on D72 | L [auth A], O [auth B], R [auth C], V [auth D] | (2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid C15 H13 Cl2 F3 O4 FQKMILFVTQADHR-CYBMUJFWSA-N | |||
BOG Query on BOG | K [auth A], U [auth D] | octyl beta-D-glucopyranoside C14 H28 O6 HEGSGKPQLMEBJL-RKQHYHRCSA-N | |||
NAG Query on NAG | J [auth A], N [auth B], Q [auth C], T [auth D] | 2-acetamido-2-deoxy-beta-D-glucopyranose C8 H15 N O6 OVRNDRQMDRJTHS-FMDGEEDCSA-N |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.19 Å
- R-Value Free: 0.255 
- R-Value Work: 0.206 
- R-Value Observed: 0.211 
- Space Group: P 21 21 2
Unit Cell:
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 180.268 | α = 90 |
b = 134.273 | β = 90 |
c = 122.615 | γ = 90 |
Software Name | Purpose |
---|---|
MAR345dtb | data collection |
PHASER | phasing |
REFMAC | refinement |
HKL-2000 | data reduction |
HKL-2000 | data scaling |
Entry History 
Deposition Data
- Released Date: 2010-10-27  Deposition Author(s): Wang, J.L., Limburg, D., Graneto, M.J., Carter, J.C., Talley, J.J., Kiefer, J.R.
Revision History (Full details and data files)
- Version 1.0: 2010-10-27
Type: Initial release - Version 1.1: 2011-07-13
Changes: Version format compliance - Version 2.0: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Atomic model, Data collection, Derived calculations, Structure summary - Version 2.1: 2023-12-27
Changes: Data collection, Database references, Structure summary