3OLT

X-ray crystal structure of arachidonic acid bound to the cyclooxygenase channel of R513H murine COX-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	592	68028.4	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 (C, E)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	2	In PDB GlyTouCan (G42666HT)
3	D, F (D, F)	alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		586.5	2	In PDB GlyTouCan (G62182OO)
4	G, H, I, J, K... (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	14	Chemie (EDO)
5	N, Y (A, B)	ARACHIDONIC ACID	non-polymer		304.5	2	Chemie (ACD)
6	O, Z (A, B)	PROTOPORPHYRIN IX CONTAINING CO	non-polymer		619.6	2	Chemie (COH)
7	AA, P (B, A)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	2	Chemie (NAG)
8	Q (A)	octyl beta-D-glucopyranoside	non-polymer		292.4	1	Chemie (BOG)
9	BA, CA (A, B)	water	water		18.0	513	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Ala 28	-	expression tag
His 29	-	expression tag
His 30	-	expression tag
His 31	-	expression tag
His 32	-	expression tag
His 33	-	expression tag
His 34	-	expression tag
His 513	Arg 499	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	136056.9
Branched	Number of molecules	4
	Total formula weight	2021.9
Non-Polymers*	Number of molecules	21
	Total formula weight	3451.8
All*	Total formula weight	141530.6

*Water molecules are not included.