5JVZ

Crystal structure of flurbiprofen bound to S121P murine COX-2 mutant

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	552	63598.6	2	UniProt (Q05769) Pfam (PF00008) Pfam (PF03098) In PDB	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	beta-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 (G15407YE)
3	D	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	1	In PDB GlyTouCan (G42666HT)
4	A, B	FLURBIPROFEN	non-polymer		244.3	2	Chemie (FLP)
5	A	octyl beta-D-glucopyranoside	non-polymer		292.4	2	Chemie (BOG)
6	A, B	PROTOPORPHYRIN IX CONTAINING CO	non-polymer		619.6	2	Chemie (COH)
7	A, B	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	4	Chemie (NAG)
8	A, B	ACRYLIC ACID	non-polymer		72.1	4	Chemie (AKR)
9	B	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
10		water	water		18.0	223	Chemie (HOH)

Sequence modifications

A, B: 35 - 584 (UniProt: Q05769)

PDB	External Database	Details
His 33	-	expression tag
His 34	-	expression tag
Pro 122	Ser 107	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	127197.1
Branched	Number of molecules	2
	Total formula weight	1010.9
Non-Polymers*	Number of molecules	15
	Total formula weight	3547.6
All*	Total formula weight	131755.6

*Water molecules are not included.