3HS5

X-ray crystal structure of arachidonic 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 (A, B)	Prostaglandin G/H synthase 2	polymer	591	67933.4	2	UniProt (Q05769) Pfam (PF00008) Pfam (PF03098)	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 (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 (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	G, Q (A, B)	ARACHIDONIC ACID	non-polymer		304.5	2	Chemie (ACD)
5	H, I (A)	ACRYLIC ACID	non-polymer		72.1	2	Chemie (AKR)
6	J, R (A, B)	PROTOPORPHYRIN IX CONTAINING CO	non-polymer		619.6	2	Chemie (COH)
7	K, S (A, B)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	2	Chemie (NAG)
8	L, T (A, B)	octyl beta-D-glucopyranoside	non-polymer		292.4	2	Chemie (BOG)
9	AA, BA, M, N, O... (B, A)	1,2-ETHANEDIOL	non-polymer		62.1	12	Chemie (EDO)
10	CA, DA (A, B)	water	water		18.0	907	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	22
	Total formula weight	3764.2
All*	Total formula weight	141490.7

*Water molecules are not included.