4PH9

The structure of Ibuprofen bound to 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	551	63460.4	2	UniProt (Q05769) Pfam (PF00008) Pfam (PF03098)	Mus musculus (Mouse)	Cyclooxygenase-2,COX-2,Glucocorticoid-regulated inflammatory cyclooxygenase,Gripghs,Macrophage activation-associated marker protein P71/73,PES-2,PHS II,Prostaglandin H2 synthase 2,PGHS-2,Prostaglandin-endoperoxide synthase 2,TIS10 protein
2	C, D (C, D)	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	E (E)	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	F, T (A, B)	IBUPROFEN	non-polymer		206.3	2	Chemie (IBP)
5	G, U (A, B)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	2	Chemie (HEM)
6	H, I, V (A, B)	octyl beta-D-glucopyranoside	non-polymer		292.4	3	Chemie (BOG)
7	J, K, W (A, B)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	3	Chemie (NAG)
8	L, M, X, Y (A, B)	ACRYLIC ACID	non-polymer		72.1	4	Chemie (AKR)
9	AA, BA, CA, DA, EA... (B, A)	1,2-ETHANEDIOL	non-polymer		62.1	13	Chemie (EDO)
10	GA, HA (A, B)	water	water		18.0	1127	Chemie (HOH)

Sequence modifications

A, B: 35 - 583 (UniProt: Q05769)

PDB	External Database	Details
His 33	-	expression tag
His 34	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	126920.8
Branched	Number of molecules	3
	Total formula weight	1435.3
Non-Polymers*	Number of molecules	27
	Total formula weight	4281.4
All*	Total formula weight	132637.6

*Water molecules are not included.