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) PubChem (114670) PubChem (444899) PubChem (5312542) PubChem (231) PubChem (87131823) PubChem (87196993) PubChem (92449654) PubChem (12083498) PubChem (12096305) PubChem (12111897) PubChem (12183869) PubChem (12358407) PubChem (12358409) PubChem (12358410) PubChem (12358414) PubChem (12990988) PubChem (122652008) PubChem (122651992) PubChem (122652036) PubChem (122652077) PubChem (173636367) PubChem (173785266) PubChem (174059456) PubChem (175709969) PubChem (175736020) PubChem (175951410)
5	H, I (A)	ACRYLIC ACID	non-polymer		72.1	2	Chemie (AKR) PubChem (6581)
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.