3HS7

X-ray crystal structure of docosahexaenoic acid bound to the cyclooxygenase channel of cyclooxygenase-2

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Prostaglandin G/H synthase 2	polymer	591	67933.4	2	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	C, E, F	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	3	In PDB GlyTouCan (G42666HT)
3	D	alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		586.5	1	In PDB GlyTouCan (G62182OO)
4	A, B	ACRYLIC ACID	non-polymer		72.1	3	Chemie (AKR)
5	A, B	PROTOPORPHYRIN IX CONTAINING CO	non-polymer		619.6	2	Chemie (COH)
6	A, B	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	2	Chemie (NAG)
7	A, B	octyl beta-D-glucopyranoside	non-polymer		292.4	2	Chemie (BOG)
8	A, B	DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID	non-polymer		328.5	2	Chemie (HXA)
9	A, B	1,2-ETHANEDIOL	non-polymer		62.1	8	Chemie (EDO)
10		water	water		18.0	330	Chemie (HOH)

Sequence modifications

A, B: 35 - 618 (UniProt: Q05769)

PDB	External Database	Details
His 29	-	expression tag
His 30	-	expression tag
His 31	-	expression tag
His 32	-	expression tag
His 33	-	expression tag
His 34	-	expression tag
Ala 594	Asn 580	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	135866.8
Branched	Number of molecules	4
	Total formula weight	1859.7
Non-Polymers*	Number of molecules	19
	Total formula weight	3636.0
All*	Total formula weight	141362.5

*Water molecules are not included.