1DDX
CRYSTAL STRUCTURE OF A MIXTURE OF ARACHIDONIC ACID AND PROSTAGLANDIN BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2: PROSTAGLANDIN STRUCTURE
- PDB DOI: https://doi.org/10.2210/pdb1DDX/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Mus musculus
- Expression System: Spodoptera frugiperda
- Mutation(s): No 
- Deposited: 1999-11-11 Released: 2000-05-16 
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 3.00 Å
- R-Value Free: 0.324 
- R-Value Work: 0.267 
- R-Value Observed: 0.267 
This is version 2.0 of the entry. See complete history. 
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
---|---|---|---|---|---|
Molecule | Chains | Sequence Length | Organism | Details | Image |
PROTEIN (PROSTAGLANDIN H2 SYNTHASE-2) | 552 | Mus musculus | Mutation(s): 0  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 3 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
PGX Query on PGX | L [auth A], P [auth B], T [auth C], X [auth D] | 7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1]HEPT-5-YL]-HEPT-5-ENOIC ACID C20 H32 O6 SGUKUZOVHSFKPH-YNNPMVKQSA-N | |||
BOG Query on BOG | K [auth A], O [auth B], S [auth C], W [auth D] | octyl beta-D-glucopyranoside C14 H28 O6 HEGSGKPQLMEBJL-RKQHYHRCSA-N | |||
NAG Query on NAG | I [auth A] J [auth A] M [auth B] N [auth B] Q [auth C] | 2-acetamido-2-deoxy-beta-D-glucopyranose C8 H15 N O6 OVRNDRQMDRJTHS-FMDGEEDCSA-N |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 3.00 Å
- R-Value Free: 0.324 
- R-Value Work: 0.267 
- R-Value Observed: 0.267 
- Space Group: P 21 21 2
Unit Cell:
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 180.24 | α = 90 |
b = 134.8 | β = 90 |
c = 122.51 | γ = 90 |
Software Name | Purpose |
---|---|
DENZO | data reduction |
SCALEPACK | data scaling |
X-PLOR | model building |
X-PLOR | refinement |
X-PLOR | phasing |
Entry History 
Deposition Data
- Released Date: 2000-05-16  Deposition Author(s): Kiefer, J.R., Pawlitz, J.L., Moreland, K.T., Stegeman, R.A., Gierse, J.K., Stevens, A.M., Goodwin, D.C., Rowlinson, S.W., Marnett, L.J., Stallings, W.C., Kurumbail, R.G.
Revision History (Full details and data files)
- Version 1.0: 2000-05-16
Type: Initial release - Version 1.1: 2008-04-27
Changes: Version format compliance - Version 1.2: 2011-07-13
Changes: Non-polymer description, Version format compliance - Version 2.0: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Advisory, Atomic model, Data collection, Derived calculations, Structure summary