3LN1

Structure of celecoxib bound at the COX-2 active site

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D	Prostaglandin G/H synthase 2	polymer	587	67332.7	4	UniProt (Q05769) Pfam (PF00008) Pfam (PF03098) In PDB	Mus musculus (mouse)	Cyclooxygenase-2, COX-2, Prostaglandin-endoperoxide synthase 2, Prostaglandin H2 synthase 2, PGH synthase 2, PGHS-2, PHS II, Glucocorticoid-regulated inflammatory cyclooxygenase, Gripghs, TIS10 protein, Macrophage activation-associated marker protein P71/73, PES-2
2	E, F, G, H	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		627.6	4	In PDB BIRD (PRD_900017) GlyTouCan (G47362BJ)		triacetyl-beta-chitotriose
3	A, B, C, D	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	8	Chemie (NAG)
4	A, B, C, D	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	4	Chemie (HEM)
5	A, B, C, D	4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE	non-polymer		381.4	4	Chemie (CEL)
6	A, D	octyl beta-D-glucopyranoside	non-polymer		292.4	2	Chemie (BOG)
7		water	water		18.0	111	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	269330.8
Branched	Number of molecules	4
	Total formula weight	2510.4
Non-Polymers*	Number of molecules	18
	Total formula weight	6345.8
All*	Total formula weight	278187.1

*Water molecules are not included.